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Index
Getting started with QuantumATK
Installation Guide
Access to SolvNet
Access to a License Server
Linux only: Download and use Synopsys Installer
Downloading, Installing and Configuring QuantumATK
Downloading QuantumATK
Installing QuantumATK
Configuring the QuantumATK License
System Requirements
Using QuantumATK from the command line
Troubleshooting
Slow Startup on Windows
libGL.so: Cannot Open Shared Object File
libGLU.so.1: Cannot Open Shared Object File
Could Not Find or Load the Qt Platform Plugin “xcb”
ATKError: Exceeded Maximum Number of Self-Consistent Iterations
Failure to Initialize
ImportError: No Module Named
Pulay Mixing Inversion Failed. Using Only Last Step
Why are so many
k
-points needed in the transport direction in a device calculation?
ATKError: St9bad_alloc
Runtime Terminates an Application
Killed by Signal 9
Not Enough Space to Allocate vblock
Can’t Allocate Memory for Array
ATKError: Bad Allocation
ATKError: Inverse(DZMatrix const&) : Could Not LU Factorize!
Cannot Run QuantumATK P-2019.03
Network or Nodelocked Licenses
License for QuantumATK Parallel Run
Basic License Troubleshooting
Advanced License Troubleshooting
Maintenance, Updates and Support
License and QuantumATK Upgrading
Updating the License File
License Server Cannot Be Started
SSH License Server Access
Restricting Access to a License Server
Introductory Tutorials
Geometry Optimization
Prerequisites
Importing Structures from the NanoLab Database
Setting up Geometry Optimization Workflow
References
Band Structure, Projected Density of States and Effective Mass Calculations
Prerequisites
Setting up Band Structure Calculation Workflow
Analyzing Band Structure Results
Restarting to Obtain Projected Density of States
Analyzing Projected Density of State Results
Calculation of Effective Masses
References
Optical Property Calculations
Prerequisites
Setting up an Optical Property Calculation Workflow
Analyzing Results
Outlook
References
Molecular Dynamics Simulations for Generating Amorphous Structures
Prerequisites
Setting-Up Molecular Dynamics Simulations
Analyzing Molecular Dynamics Simulations
References
NEGF Simulations of Electron Transport in Devices
Prerequisites
Building Si p-n Junction Device
Setting up Electron Transport Simulations for the Si p-n Junction at 0 V Bias
Analyzing Results at 0 V Bias
Setting up Electron Transport Simulations for the Si p-n Junction at Finite Bias
Analyzing Results at Finite Bias
Summary and Outlook
References
Feature List
Referencing QuantumATK
NanoLab Guides
Overview of NanoLab
Typical workflow
Create atomistic structure
Set up calculation
Run a job
Analyze results
What’s next
Projects in NanoLab
Organize your data in the Nanolab data view
The Nanolab Data View
1. The File Browser
2. The Search Field
The advanced SQL search
The Query Builder
3. The Data Table
The Quantum ID (qid)
Unpack
Analyzers and Preferences
4. The Data Preview
The Keywords
5. The Data Filters
6. The Data Sources
Data Inspectors
Builder Manual
Introduction
Layout and basic operations
Importing, adding, and exporting structures
Adding an already existing structure
Creating a new structure
Saving and exporting structures
Sending the structure to other QuantumATK tools
Mouse and key operations
Controlling the 3D view
Selection
Deleting atoms
Undo
Using the Move Tool
Selection control
Translation
Advanced Move
Overview of built-in Builder plugins
Builder Toolbar plugins
Builder Panelbar plugins
Custom builder plugins
Supported file formats for import and export
Third-party plugins
Managing plugins using the AddOn Manager
Workflows Manual
Introduction to the Workflow Builder
What is the Workflow Builder?
The Workflow Builder overview
What is a workflow block and how to edit it
Creating a simple workflow
Re-running a workflow
Workflow with multiple branches
Workflow with multiple configurations
Block of blocks
Common operations in the Workflow Builder
Using Tables in the Workflow Builder
How to collect data in a table
How to collect data in a table using an Iteration block
How to extract data from a table using a TableIteration block
Introduction to Array Jobs
How to build an array script in the Workflow Builder
How to submit an array script
Jobs manual
Job Manager for local execution of QuantumATK scripts
Execute QuantumATK simulations via the Job Manager
Serial execution
Threading
MPI parallelization
Adding Computers
Job Manager for remote execution of QuantumATK scripts
A single remote machine
Custom job settings
Debugging
Adding several remote machines
Plots
Plot Gallery
Bars
Contour
Density
Density For Weighted Lines
Filled Area
Line And Annotations
Line With Fit
Linegroup
Multiple Axes
Rolling Average
Scatter And Bars
Transformed Line
Working with Plots in NanoLab
Manage 3D View and Select Atoms
Rotations
Reset View
Zoom
Drag
Camera and View Planes
Selections
Importing and exporting files
Import/Export files in QuantumATK
Stash Items
Add from Database
Add from Files
Add from Plugins
Save and Export Structures
Export XYZ, CIF, CAR, VASP Files in QuantumATK
Built-in export filters
Exporting from scripts
Import XYZ, CIF, CAR, VASP Files in QuantumATK
Drag and Drop
Importing structures in a script
Molecular builder
Ethanol molecule
Caffeine molecule
Going further
Export the Stash Configuration file
Using the Crystal Builder
Introduction
Crystal structure of black phosphorus
Phosphorene and its bandstructure
Bandstructure
References
The Builder Console
Special variables
The active configuration
The selected atoms
The active camera
The Builder Stash
Console Snippets
The console in Builder plugin development
Questions
AddOns
Creating AddOns
Disabling or Uninstalling AddOns
Getting Addons
Installing AddOn
Install AddOns as limited access users
Installing AddOns on the local system
Failing AddOn Installation
AddOns Location
Updating AddOns
What Is an AddOn
Check Installed AddOns
Tutorials
New or Updated
Training and Finetuning of MACE models
Training a MACE model from scratch
Naive Finetuning of foundation MACE models
Multihead Finetuning of foundation MACE models
Small study with additional models trained from scratch
Validation of trained models
Impact of important parameters
General remarks
Loading custom MACE models into QuantumATK
Summary
References
2D Database and potentials
Importing a Structure from the 2D Materials Database
Creating and Setting a Calculator from a 2D Potential Set
Phonon Bandstructure calculation
References
Moment Tensor Potential (MTP) Training for Crystal and Amorphous Structures
Prerequisites
Overview of the MTP Training Workflow
Crystal Training Data
Amorphous Active Learning
Final MTP Fitting
Submitting the MTP Training Calculation
Analyzing MTP Training Results
MTP Validation for Crystals
MTP Validation for Amorphous
Summary and Outlook
References
MRAM workflow in QuantumATK: Study of STT-MRAM free layer stability
Video
Introduction
Workflow for calculating the free layer stability in a STT-MRAM MTJ structure
Vampire
References
Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
Introduction
Workflow to generate the MgO-FeCo-MgO MRAM structure
Generating A High-k Metal Gate Stack Using the HKMG-Builder
Introduction
Workflow
How to select the right calculator
The Calculator types
The DFT Calculators (LCAO and Plane Wave)
The Semi Empirical Calculator
The Force Field Calculator
Using Thermochemistry Analyzer to Compare Chemical Reactions
Background
Getting started
Understanding the Thermochemistry Analyzer GUI
Example: Temperature Window for Thermal Atomic Layer Etching of HfO
2
and ZrO
2
General Uses
Electronic Properties of Phase Change Material Ge
2
Sb
2
Te
5
Geometry
Bandgap Calculation
Lattice Parameters
Cohesive Energies
Neutral Vacancy Formation Energies
Total DOS With and Without Ge Vacancy
STM simulations of tunneling anisotropic magneto resistance (TAMR)
Introduction
Setting up the 2LFe/W(110) structure
Local Density of States calculations
Analyzing the results
Co adatom on 2LFe/W(110)
COSMICS project
References
Bulk Magnetic Anisotropy Energy
Introduction
Theory
MAE of FePt
TotalEnergy calculations
Convergence of results
COSMICS project
Magnetic Anisotropy Energy of Fe-MgO-Fe MTJ structure
Introduction
Fe-MgO-Fe MTJ structure
MagneticAnisotropyEnergy calculation
What causes the PMA?
COSMICS project
Heisenberg exchange coupling of iron and cobalt
Introduction
Theory
Setting up calculations
Analyzing the results
COSMICS project
References
Building an model of an epoxy thermoset material
Theory
Building the thermoset model
Analyzing the Thermoset Reaction
Conclusions
Analyzing the thermo-mechanical properties of a polymer material
Glass Transition Temperature
Young’s Modulus and Poisson Ratio
Conclusions
Generating A Moment Tensor Potential for HfO
2
Using Active Learning
Background
Getting Started
Workflow
Step 1: Prepare Initial Reference Configurations
Step 2: Compute Reference Data and Setup Active Learning
Step 3: Find an MTP with Lowest Error
Validation MD Simulation
References
FAQ Section
Simulating Si Deposition using Silane
Background
Getting started
Step 1: Reference Calculations
Step 2: Adsorption and Dissociation of SiH
4
Step 3: Formation and Desorption of H
2
Conclusions
References
Semiconductors
Phonon-limited mobility in graphene using the Boltzmann transport equation
Geometry and electronic structure of graphene
Phonons in Graphene
Mobility of graphene
Convergence of q- and k-point sampling
Theory section
References
Effective mass of electrons in silicon
Introduction
Background
Set up the calculation
Analyze the results
Going further
References
Spin-orbit splitting of semiconductor band structures
Relavistic effects in Kohn-Sham DFT
Silicon band splitting with ATK-DFT
SO+MGGA band gap
GaAs band structure with ATK-SE and SO coupling
References
Silicon p-n junction
Silicon bulk: Slater-Koster vs DFT-MGGA
Silicon device
Analyzing the results
References
Optical Properties of Silicon
Introduction
Electronic structure and optical properties of silicon
References
NiSi
2
–Si interface
Create the NiSi
2
/Si device
Set-up the calculation for the undoped device
Dope the device
Analysis of the results
Finite-bias calculations
References
Bi
2
Se
3
topological insulator
Build the Bi
2
Se
3
crystal
Bi
2
Se
3
bulk band structure
Bi2Se3 surface: Spin-orbit band structure
DOS analysis: Dirac cone finger print
Penetration depth of surface states
Fermi surface and spin directions
Topological Invariants
References
Effective band structure of random alloy InGaAs
Methodology
Band structures of InAs
In
0.53
Ga
0.47
As random alloy
Finite broadening
Final comments
References
Complex bandstructure of Si(100)
Background
Si(100) surface
Complex bandstructure calculation
Analysing the results
3D and 2D visualizations
References
InAs p-i-n junction
Setting up the device geometry
Running the calculations
Defining the work function of the metal gate
Performing a gate scan
References
Inelastic current in a silicon p-n junction
Creating the silicon p-n junction
Transmission calculation without electron-phonon interactions
Transmission calculation with electron-phonon interactions
Speeding up the calculations
References
Elastic scattering, mean free path, mobility: Impurity scattering in a silicon nanowire
Introduction
Defected silicon nanowires
Elastic scattering mean free path
Fermi levels in doped nanowires
Doping dependent mobility
Summary and discussion
Appendix: Building the nanowires
References
Virtual Crystal Approximation for InGaAs random alloy simulations
Introduction
Setting up the VCA calculations for In
x
Ga
1
-
x
As
Analyzing the results for VCA with In
x
Ga
1
-
x
As
Calculating effective masses
Summary and discussion
References
DFT-1/2 and DFT-PPS density functional methods for electronic structure calculations
DFT-1/2 methods
DFT-PPS method
References
Electrical characteristics of devices using the IVCharacteristics study object
Prerequisites
Calculation and analysis of the
\(\mathrm{I_{ds}-V_{gs}}\)
curve for the FET on-state
Extending the range of the
\(\mathrm{I_{ds}-V_{gs}}\)
curve to the FET off-state
Analysis of the
\(\mathrm{I_{ds}-V_{gs}}\)
curve in the subthreshold region
Calculating the drain-induced barrier lowering
References
Formation energies and transition levels of charged defects
Procedure for calculating the formation energy
Setting up the calculation
Analyzing the results
Discussion and summary
Appendix
References
Introduction
Methods
HSE
Nomenclature
Pseudopotential Projector-Shift
Silicon
Summary
Convergence
Timing
Results
Appendix
References
Germanium
Summary
Convergence
Timing
Results
Appendix
Si
0
.
5
Ge
0
.
5
Summary
Convergence
Timing
Results
Appendix
References
Batteries & Energy Storage
Li-air battery interface
Li
2
O
2
bulk and surface structures
Li
2
CO
3
bulk and surface structures
The Li
2
O
2
/Li
2
CO
3
interface
References
Li-ion diffusion in LiFePO
4
for battery applications
Import LiFePO
4
bulk structure
Optimize LiFePO
4
lattice parameters
Create the Li
\(_{1-x}\)
FePO
4
structures
Optimize initial and final configurations
Create initial NEB trajectories
Optimize Li diffusion path
Calculate the reaction rates using harmonic transition state theory
References
Open-circuit voltage profile of a Li-S battery: ReaxFF molecular dynamics
Amorphous Li
0
.
4
S compound
Simulated annealing
Open-circuit voltage
Full open-circuit voltage profile
Radial distribution functions
References
Photocurrent in a silicon p-n junction
Device ground state
Photocurrent
References
Complex Interfaces
Building an interface between Ag(100) and Au(111)
Import silver and gold crystals
Building the Ag(100) and Au(111) crystals
Building the interface
Building the device configuration
Advanced device relaxation - manual workflow
Introduction
Preparations
Electrode relaxation
Central region relaxation
1DMIN optimization of the interface using 2-probe calculations
Relaxation of devices using the OptimizeDeviceConfiguration study object
Introduction
Unrelaxed Ag(100)|Ag(111) device
Set up and run the device geometry optimization
Relaxed device structures
Appendix
Atomic-scale capacitance
Build the parallel plate capacitor
Calculations
Analysis
Bias-dependent capacitance
Dielectric spacer material
Graphene–Nickel interface
Creating the structure
More configurations
Building a Si-Si
3
N
4
Interface
Preparations: Two crystals
Building the interface
Final adjustment
Doubling down: Buried layer model
Interface as a device model
NiSi
2
–Si interface
Create the NiSi
2
/Si device
Set-up the calculation for the undoped device
Dope the device
Analysis of the results
Finite-bias calculations
References
Determination of low strain interfaces via geometric matching
Method description
Input and output description
Example 1: Lattice match between two bulk systems
Example 2: Lattice match between a bulk system with a predefined surface
References
Generating A High-k Metal Gate Stack Using the HKMG-Builder
Introduction
Workflow
Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
Introduction
Workflow to generate the MgO-FeCo-MgO MRAM structure
Modeling metal–semiconductor contacts: The Ag–Si interface
Creating the device
Projected local density of states
Finite-bias calculations
Note on the variation of the current
References
Resistivity calculations using the MD-Landauer method
1. Theory and numerical procedure
2. Calculation setup
3. Data analysis
References
Electron transport calculations with electron-phonon coupling included via the special thermal displacement method - STD-Landauer
Building the device
Calculations
Analysis and discussion
References
1D Nanostructures
Transport in graphene nanoribbons
Introduction
Band structure of 2D graphene
Band structure of an armchair ribbon
Transport properties of a zigzag nanoribbon
Transmission spectrum of a spin-polarized atomic chain
Building the 1D carbon chain
Spin-parallel transmission spectrum
Spin anti-parallel transmission spectrum
Introduction to noncollinear spin
From collinear to noncollinear spin
Getting started
Spin rotation of 120°
Analysis
Spin-orbit interactions
Carbon Nanotube Junctions
Setting up the geometry
Capping a carbon nanotube
Build an extended (5,5) carbon nanotube
Cut the fullerene in half
Capping the tube
Finalizing the geometry
Simple carbon nanotube device
Build and geometry optimize a short CNT
CNT device configuration
Thermoelectric effects in a CNT with isotope doping
CNT device with tags for
14
C doping
Phonon transmission
Electron transmission
Thermoelectric transport properties
References
Graphene nanoribbon device: Electric properties
Electron transmission spectrum
Effect of the Gate Potential
I–V characteristics
When is the linear response approximation valid?
Further analysis with ATK-SE
Temperature dependent conductance
Comparison to results for a longer device
References
Silicon nanowire field-effect transistor
Introduction
Band structure of a Si(100) nanowire
Setting up and running the calculations
Si(100) nanowire FET device
Zero gate voltage calculation
Exploring Graphene
Build a graphene sheet
Build a CNT
Transmission spectrum of a GNR
Twisted nanoribbon
Möbius nanoribbon
Buckling a graphene sheet
Elastic scattering, mean free path, mobility: Impurity scattering in a silicon nanowire
Introduction
Defected silicon nanowires
Elastic scattering mean free path
Fermi levels in doped nanowires
Doping dependent mobility
Summary and discussion
Appendix: Building the nanowires
References
2D Materials
Meta-GGA and 2D confined InAs
TB09 meta-GGA
Bulk InAs band structure with TB09 meta-GGA
Setting up and passivating an InAs slab
Band structure with default hydrogen atoms
Analyzing the results
Passivation using pseudo-hydrogen
Results
Passivation using compensation charges
Results
Non-parabolicity in confined structures
Nanowire band structure
References
Opening a band gap in silicene and bilayer graphene with an electric field
Bilayer graphene
Silicene
References
More reading
Commensurate supercells for rotated graphene layers
Additional rotated structures
References
Spin-dependent Bloch states in graphene nanoribbons
Band structure of a zigzag nanoribbon
Bloch states
Introducing spin
Electron density and Mulliken populations
References
Exploring Graphene
Build a graphene sheet
Build a CNT
Transmission spectrum of a GNR
Twisted nanoribbon
Möbius nanoribbon
Buckling a graphene sheet
2D Database and potentials
Importing a Structure from the 2D Materials Database
Creating and Setting a Calculator from a 2D Potential Set
Phonon Bandstructure calculation
References
Phonons & Thermal Transport
Calculating and using Dynamical Matrix
Prerequisites
Create the Workflow
LCAOCalculator Settings
Lattice optimization Settings
Dynamical matrix Settings
Running the calculation
Analyzing the results
Speeding up the calculation with ForceFields
Vibrational modes and Vibration Visualizer
MoS
2
monolayer
Nanophononic metamaterials
Phonons, Bandstructure and Thermoelectrics
Introduction
Phonon Bandstructure of a Graphene Nanoribbon
Analyzing the Results
Algorithmic Details of the Phonon Calculator
Calculating Electrical and Heat Transport for a Graphene Nanoribbon
Phonon-limited mobility in graphene using the Boltzmann transport equation
Geometry and electronic structure of graphene
Phonons in Graphene
Mobility of graphene
Convergence of q- and k-point sampling
Theory section
References
Thermoelectric effects in a CNT with isotope doping
CNT device with tags for
14
C doping
Phonon transmission
Electron transmission
Thermoelectric transport properties
References
Inelastic Electron Spectroscopy of an H
2
molecule placed between 1D Au chains
Introduction
Device setup
Calculation of IETS
Analysis
References
Using Thermochemistry Analyzer to Compare Chemical Reactions
Background
Getting started
Understanding the Thermochemistry Analyzer GUI
Example: Temperature Window for Thermal Atomic Layer Etching of HfO
2
and ZrO
2
General Uses
Interfacial thermal conductance
Introduction
Reverse non-equilibrium molecular dynamics (RNEMD)
Non-equilibrium Green’s function method
References
Molecular Dynamics
How to Setup Basic Molecular Dynamics Simulations
Pre-requisites
NVE Simulations
NVT Simulations
NPT Simulations
Conclusion
Simulating Thin Film Growth via Vapor Deposition
Introduction
Simulation Strategies
Preparing the System
Setting up the Deposition Simulation
Running the Simulation
General Remarks
Simulating Si Deposition using Silane
Background
Getting started
Step 1: Reference Calculations
Step 2: Adsorption and Dissociation of SiH
4
Step 3: Formation and Desorption of H
2
Conclusions
References
Simulating Ion Bombardment on Graphene Sheets
Setting up the Graphene Sheet:
Adding a Bombardment Atom
Setting up the Simulation
Modifying the Script
References
Uniaxial and Biaxial Stress in Silicon
Introduction
Uniaxial Stress
Biaxial Stress
Adding, Combining, and Modifying Classical Potentials
Introduction
Adding a New Classical Potential from Scratch
A Potential for Amorphous Oxides
Combining a Tersoff and a Lennard-Jones Potential
Intra- and Inter-Layer Cohesion in MoS
2
Generating Amorphous Structures
Introduction
Amorphous Structure Generation with Classical MD Simulations
Refining Amorphous Structures
Creating Crystal/Amorphous Interfaces
Further Examples
Young’s modulus of a CNT with a defect
CNT bulk configuration
Configuring the MD simulation
Adding Python hooks
Computing Young’s modulus
Visualize and analyse the results
References
Interfacial thermal conductance
Introduction
Reverse non-equilibrium molecular dynamics (RNEMD)
Non-equilibrium Green’s function method
References
Diffusion in Liquids from Molecular Dynamics Simulations
Theory
Computational Procedure
Analysis
Simulating a creep experiment of polycrystalline copper
Installing the polycrystal builder plugin
Building the polycrystalline cell
Analyzing the grain structure
Setting up the creep simulation
Running the simulation
Analyzing the results
Outlook
References
Metadynamics Simulation of Cu Vacancy Diffusion on Cu(111) - Using PLUMED
Introduction
Theoretical Background
Metadynamics Simulation of Cu Vacancy on Cu(111)
References
Open-circuit voltage profile of a Li-S battery: ReaxFF molecular dynamics
Amorphous Li
0
.
4
S compound
Simulated annealing
Open-circuit voltage
Full open-circuit voltage profile
Radial distribution functions
References
Viscosity in liquids from molecular dynamics simulations
Theory
Computational procedure
Analyzing the results
Extending the results
Building an model of an epoxy thermoset material
Theory
Building the thermoset model
Analyzing the Thermoset Reaction
Conclusions
Analyzing the thermo-mechanical properties of a polymer material
Glass Transition Temperature
Young’s Modulus and Poisson Ratio
Conclusions
Moment Tensor Potential (MTP) Training for Crystal and Amorphous Structures
Prerequisites
Overview of the MTP Training Workflow
Crystal Training Data
Amorphous Active Learning
Final MTP Fitting
Submitting the MTP Training Calculation
Analyzing MTP Training Results
MTP Validation for Crystals
MTP Validation for Amorphous
Summary and Outlook
References
Generating A Moment Tensor Potential for HfO
2
Using Active Learning
Background
Getting Started
Workflow
Step 1: Prepare Initial Reference Configurations
Step 2: Compute Reference Data and Setup Active Learning
Step 3: Find an MTP with Lowest Error
Validation MD Simulation
References
FAQ Section
Training and Finetuning of MACE models
Training a MACE model from scratch
Naive Finetuning of foundation MACE models
Multihead Finetuning of foundation MACE models
Small study with additional models trained from scratch
Validation of trained models
Impact of important parameters
General remarks
Loading custom MACE models into QuantumATK
Summary
References
Molecular Electronics
Building molecule–surface systems: Benzene on Au(111)
Summary of workflow
Detailed instructions
References
Building a molecular junction
Benzene to DTB: Building the molecule
Cleaving gold into two surfaces
Combining the molecule and the surfaces
Converting the central region to a device configuration
References
Molecular Device
Zero-bias calculation
Analysis of the zero-bias results
I-V characteristics
References
Inelastic Electron Spectroscopy of an H
2
molecule placed between 1D Au chains
Introduction
Device setup
Calculation of IETS
Analysis
References
Spintronics
Spin Transfer Torque
Introduction
Getting Started
Calculate the STT
Angle Dependence
References
Transmission spectrum of a spin-polarized atomic chain
Building the 1D carbon chain
Spin-parallel transmission spectrum
Spin anti-parallel transmission spectrum
Introduction to noncollinear spin
From collinear to noncollinear spin
Getting started
Spin rotation of 120°
Analysis
Spin-orbit interactions
Spin transport in magnetic tunnel junctions
Introduction
Getting started
Parallel spin
Anti-parallel spin
Tunneling magnetoresistance
Adaptive k-point grid
Spin-transfer torque
Relaxing the device central region
References
Relativistic effects in bulk gold
GGA band structure
Spin-orbit GGA band structure
References
Spin-orbit splitting of semiconductor band structures
Relavistic effects in Kohn-Sham DFT
Silicon band splitting with ATK-DFT
SO+MGGA band gap
GaAs band structure with ATK-SE and SO coupling
References
Bi
2
Se
3
topological insulator
Build the Bi
2
Se
3
crystal
Bi
2
Se
3
bulk band structure
Bi2Se3 surface: Spin-orbit band structure
DOS analysis: Dirac cone finger print
Penetration depth of surface states
Fermi surface and spin directions
Topological Invariants
References
Noncollinear calculations for metallic nanowires
Building the device
Setting up the collinear calculation and analyzing the results
Setting up the noncollinear calculation
Analyzing the results
Including spin-orbit coupling in noncollinear calculations
References
Electronic structure of NiO with DFT+U
Introduction
The electronic structure of NiO calculated with DFT
DFT+U calculation for the NiO crystal
References
Bulk Magnetic Anisotropy Energy
Introduction
Theory
MAE of FePt
TotalEnergy calculations
Convergence of results
COSMICS project
Magnetic Anisotropy Energy of Fe-MgO-Fe MTJ structure
Introduction
Fe-MgO-Fe MTJ structure
MagneticAnisotropyEnergy calculation
What causes the PMA?
COSMICS project
STM simulations of tunneling anisotropic magneto resistance (TAMR)
Introduction
Setting up the 2LFe/W(110) structure
Local Density of States calculations
Analyzing the results
Co adatom on 2LFe/W(110)
COSMICS project
References
Heisenberg exchange coupling of iron and cobalt
Introduction
Theory
Setting up calculations
Analyzing the results
COSMICS project
References
Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
Introduction
Workflow to generate the MgO-FeCo-MgO MRAM structure
MRAM workflow in QuantumATK: Study of STT-MRAM free layer stability
Video
Introduction
Workflow for calculating the free layer stability in a STT-MRAM MTJ structure
Vampire
References
Materials, Surfaces and Chemistry
Polymer Builder
Procedure of the Polymer Builder
Green’s function surface calculations
Atomistic models of a surface
NEGF calculation with a single electrode
Work function of Ag(100)
Convergence wrt. metal layers
Polarization
Introduction
Modern theory of polarization
Spontaneous polarization of ferroelectric BaTiO
3
References
Vibrational modes and Vibration Visualizer
MoS
2
monolayer
Nanophononic metamaterials
Visualize the LUMO state of a water molecule
Building the molecule
Calculating the LUMO state
How to calculate reaction barriers using the Nudged Elastic Band (NEB) method
Create the initial and final states for the NEB
Set up and run the NEB calculations
Analyze the results
Summary
References
Ammonia inversion reaction barrier using DFTB and NEB
Setting up the NEB object
Performing the NEB simulation
Analyzing the NEB simulation
A recipe for faster calculations
Reconstruction of the Si (100) surface - a geometry optimization study with QuantumATK
Introduction
Building the geometry
Setting up the calculation
Results
Summary
Computing the work function of a metal surface using ghost atoms
Why use ghost atoms?
Setting up the geometry
Defining the parameters of the calculation
Calculation and analysis
Comments
Tuning the work function of silver by deposition of ultrathin oxide layers
Ag(100) and MgO(100) surfaces
Ag/MgO interface
DFT calculations
Analyzing the results
1D Projector plugin
References
Calculating Reaction Rates using Harmonic Transition State Theory
Introduction
Modeling Pt Adatom Diffusion on Pt(100)
Calculating the Rate for Multiple Elementary Reaction Steps
References
Simulating Si Deposition using Silane
Background
Getting started
Step 1: Reference Calculations
Step 2: Adsorption and Dissociation of SiH
4
Step 3: Formation and Desorption of H
2
Conclusions
References
Calculation of Formation Energies
Formation energy calculations (or cohesive energy)
Cohesive energy of a bulk system
Defect formation energy calculations
References
Uniaxial and Biaxial Stress in Silicon
Introduction
Uniaxial Stress
Biaxial Stress
Elastic constants
Methodology
Calculating elastic constants using classical potentials
Calculate elastic constants using DFT
Young’s modulus of a CNT with a defect
CNT bulk configuration
Configuring the MD simulation
Adding Python hooks
Computing Young’s modulus
Visualize and analyse the results
References
Relativistic effects in bulk gold
GGA band structure
Spin-orbit GGA band structure
References
Geometry optimization: CO/Pd(100)
Bulk palladium
Build the Pd(100) surface and relax it
Relax the CO/Pd(100) system
Relax the CO molecule
Adsorption energy
Modeling Vacancy Diffusion in Si
0.5
Ge
0.5
with AKMC
Obtaining an Initial Structure
Running the AKMC Simulation
Conclusion
Computing the piezoelectric tensor for AlN
Introduction
Computing the piezoelectric tensor
Alternative way of calculating the piezoelectric coefficient
\({e}_{33}\)
Computing the Born effective charge
References
Formation energies of charged defects - manual workflow
Procedure for calculating the formation energy
Neutral As vacancy in GaAs
Charged As vacancies in GaAs
Appendix
References
Boron diffusion in bulk silicon
Creating the B-doped Si crystal
Running the AKMC simulation
Adaptive Kinetic Monte Carlo Simulation of Pt Island Ripening
Introduction
Creating the initial configuration
Setting up the AKMC Simulation
Running the Simulation
Analyzing the AKMC Simulation
Conclusion
References
Adaptive Kinetic Monte Carlo Simulation of Pt on Pt(100)
Introduction
The AKMC method
Creating the initial configuration
Creating the AKMC script
Analyzing the results
Conclusion
References
Crystal Structure Prediction Scripter: Phases of TiO
2
Setting up the calculation
Running the calculations and analyzing results
References
Electronic structure of NiO with DFT+U
Introduction
The electronic structure of NiO calculated with DFT
DFT+U calculation for the NiO crystal
References
DFT-D and basis-set superposition error
The DFT-D dispersion corrections
D2 correction
D3 correction
BSSE and the counterpoise correction
Set-up the graphene bilayer system
Geometry optimization without counterpoise correction
Including the counterpoise correction
Including the D2 dispersion correction
Including the D3 dispersion correction
Summary of the results
References
Formation energies and transition levels of charged defects
Procedure for calculating the formation energy
Setting up the calculation
Analyzing the results
Discussion and summary
Appendix
References
Using Thermochemistry Analyzer to Compare Chemical Reactions
Background
Getting started
Understanding the Thermochemistry Analyzer GUI
Example: Temperature Window for Thermal Atomic Layer Etching of HfO
2
and ZrO
2
General Uses
Electronic Properties of Phase Change Material Ge
2
Sb
2
Te
5
Geometry
Bandgap Calculation
Lattice Parameters
Cohesive Energies
Neutral Vacancy Formation Energies
Total DOS With and Without Ge Vacancy
Miscellaneous
The DFTB model in ATK-SE
Installing DFTB parameters
Testing the installation
Spin polarized calculations with DFTB
Accessing QuantumATK internal variables
Internal matrices accessible in QuantumATK
Multi-terminal conduction
Transmission projection
AC conductance
References
Slater-Koster tight-binding models in ATK-SE
Introduction
Onsite matrix element
Offsite matrix elements
Defining the full Slater-Koster table
Silicon band structure
Adding hydrogen
Band gaps of passivated silicon nanowires
References
Linear response current – how to compute it, and why it is often not a good idea
Make Movies from QuantumATK Trajectory Files
Creating Animated GIF
Rotation Animator
Movie from Trajectory Files
Converting lattices: Rhombohedral to hexagonal and back
Conversion between hP and hR representations
Converting hP supercell to hR primitive cell
Crystal classifications
References
Reusing electrodes in device calculations
Separate scripts for electrodes and device
Initialize from a converged state
Introduction
Examples
Restarting a stopped calculation
Saving the checkpoint file
Restarting the calculation from the checkpoint file
Compute quantities from converged simulations
POV-Ray images from QuantumATK
Elementary functionalities through an example
Examining the .pov file
Exporting pictures with POV-Ray
Generating A High-k Metal Gate Stack Using the HKMG-Builder
Introduction
Workflow
Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
Introduction
Workflow to generate the MgO-FeCo-MgO MRAM structure
How to select the right calculator
The Calculator types
The DFT Calculators (LCAO and Plane Wave)
The Semi Empirical Calculator
The Force Field Calculator
Transport calculations with QuantumATK
Introduction
Geometry for transport calculations
Getting started
Convergence of electrode parameters
Zero-bias analysis
Finite-bias calculations
Summary
Calculate the band structure of a crystal
Start QuantumATK and create a new project
Import the Silicon structure from the Database and send it to the Scripter
Set up the calculation and analyse the band structure
Phonons, Bandstructure and Thermoelectrics
Introduction
Phonon Bandstructure of a Graphene Nanoribbon
Analyzing the Results
Algorithmic Details of the Phonon Calculator
Calculating Electrical and Heat Transport for a Graphene Nanoribbon
Introducing the QuantumATK plane-wave DFT calculator
Introduction
How to calculate reaction barriers using the Nudged Elastic Band (NEB) method
Create the initial and final states for the NEB
Set up and run the NEB calculations
Analyze the results
Summary
References
Carbon Nanotube Junctions
Setting up the geometry
Capping a carbon nanotube
Build an extended (5,5) carbon nanotube
Cut the fullerene in half
Capping the tube
Finalizing the geometry
Simple carbon nanotube device
Build and geometry optimize a short CNT
CNT device configuration
Building a Si-Si
3
N
4
Interface
Preparations: Two crystals
Building the interface
Final adjustment
Doubling down: Buried layer model
Interface as a device model
Build a graphene nanoribbon transistor
Small nanoribbon transistor
A longer nanoribbon transistor
Commensurate supercells for rotated graphene layers
Additional rotated structures
References
Nanosheet with a hole
MoS
2
Nanotubes
Graphene–Nickel interface
Creating the structure
More configurations
Stone–Wales Defects in Nanotubes
Creating the defect and wrapping the tube
Optimizing the structure
Transmission spectrum
References
Building a molecular junction
Benzene to DTB: Building the molecule
Cleaving gold into two surfaces
Combining the molecule and the surfaces
Converting the central region to a device configuration
References
Manual
General
Introduction
New in QuantumATK X-2025.06
Installing and running the software
How to read this manual
Atomic-Scale Calculators
DFT: LCAO
Introduction
Background information
DFT: Plane Wave
Introduction
Background information
Semi Empirical
Introduction
Background information
Parameters
Force Field
Introduction
TremoloX
TremoloX potential classes
Neural network based force field parameter sets
How to choose the right pretrained neural network based force field
TremoloX potential parameter sets
Pretrained moment tensor potential (MTP) parameter sets
NEGF: Device Calculators
Introduction
Device configuration
Non-equilibrium electron distribution
Effective potential
Total energy and forces
Transmission coefficient
Electrical current
References
Python in QuantumATK
ATK-Python
Python packages in QuantumATK
Using NumPy with QuantumATK
Cloning of QuantumATK Python objects
Plotting using pylab
Physical quantities and units
Usage Examples
Units available in
QuantumATK
Read and Write Support
HDF5 (Default File Format)
Metatext
Spin
Usage Example
Note about Spin.All
Note on Spin in low level interface functions
Command Line Usage with QATK Shell Environments
Introduction
Use QuantumATK effectively from CLI: Shell Environments
Customize the environment: Python venvs
QuantumATK Reference Manual
Geometry
Lattices
Calculators
Common Parameters
DFT Calculators
MBPT Calculators
Semi-Empirical Calculator
Counterpoise Correction
Low level entities
Analysis
Common Analysis
Bulk Analysis
Device Analysis
DFT + U
Study
Dynamics and Optimization
Optimization
Molecular Dynamics
Surface Process Simulation
Moment Tensor Potential
Monte Carlo
Hyperdynamics
Constraints
MD Analysis
Image Interpolation Algorithms (NEB)
Defects
Characterization
Migration
COSMO-RS
Material Descriptions
Properties
Stored Data
Polymers
Builders And Equilibration
Potentials
Analysis
Input and Output
Periodic Table
Utilities
Plot
NanoLab Plot Reference Manual
Plot
Full QuantumATK package
QuantumATK
Technical Notes
Poisson solvers
The Hartree potential
Boundary conditions
Boundary Conditions in NEGF
Dielectric and metallic regions
Poisson solvers
References
Occupation Methods
Background
Comparison of smearing methods
References
Pseudopotentials and basis sets available in QuantumATK
Pseudopotentials
LCAO basis sets
Accuracy tests for elemental solids
Accuracy tests for mixed solids
Notes for each pseudopotential type
References
Doping methods available in QuantumATK
General background
Explicit charge
Atomic compensation charges
Optical response functions
Linear response coefficients
Hybrid Functionals
Background
ACE Implementation
Usage Examples
References
NEGF Convergence Guide
Introduction
Zero-bias NEGF calculations
Finite-bias NEGF calculations
SCF iteration control parameters
Contact support
Spin-Polarized NEGF Convergence Guide
Systems investigated
Calculating the self-energy matrix
Zero and finite-bias convergence: mixing parameters
Zero and finite-bias convergence: electrode-length and k-point sampling
Electrode validator
Contact support
Noncollinear spins and spin transfer torque in devices
Parallelization of QuantumATK calculations
Unit-of-work
Parallelization levels in QuantumATK
Bulk calculations
NEGF calculations
Examples of multi-level parallelisms in QuantumATK
References
GPU acceleration of proprietary feature calculations
Enabling GPU acceleration
LCAOCalculator and SemiEmpiricalCalculator
DeviceLCAOCalculator and DeviceSemiEmpiricalCalculator
Poisson solvers
Force Field
Machine-learned Force Field Training
Parallelization
Performance tips for DFT and Semi-Empirical
Examples
Performance troubleshooting guide
Running out of memory?
Want to make it run faster?
Study objects
Restart example
Finding Transition States
Nudged Elastic Band
Minimum Mode Following Techniques
Best Practices and Recommendations
References
Molecular Dynamics
Introduction
Methodology
NVE Simulations
NVT Simulations
NPT Simulations
Non-Equilibrium Simulations
MD Simulations with Constraints
Device Configurations
Molecules
Charged Point Defects
Defining defects
Pristine Reference Configuration
Chemical Potentials in Compound Materials
Charged Point Defect Calculation
Analyzing charged point defect calculations
Defect migration
Diffusivity of defects
Analyzing Diffusion Results
\(G_0W_0\)
calculator in QuantumATK
Imaginary time and frequency grid
Coulomb integrals and Polarizability using Auxiliary Basis Sets and PARI
Greens functions in imaginary time
Polarizability in imaginary time
Transform from imaginary time to imaginary frequency
Dielectric tensor and screened Coulomb potential
Exchange and correlation Self-energy calculation
Solving the quasi-particle equation to get the band energies
Schematic view of the algorithm
\(\Gamma\)
point correction for k-point convergence
Parallelization of the algorithm
Usage Examples
References
External machine-learned force fields in QuantumATK
Setting up the virtual environment
SevenNet
Orb models
DeePMD-kit
MatterSim
CHGnet
FAIRChem UMA
Other Models
Atomic data
Element data
Built-in semiempirical parameter sets in QuantumATK
Slater–Koster basis sets
Extended Hückel basis sets
Sentaurus Materials Workbench Reference Manual
Introduction
Material specifications
Single defect specification and convergence studies
Multilayer Builder
GrainBoundaryScattering
Full SMW package
SMW
Publications
Referencing
List of Publications
QuantumATK
Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
X
|
Y
|
Z
_
__call__() (OnsiteShifts method)
A
abcTolerance() (GWCalculator method)
absolute() (AllElectronDensity method)
(BlochState method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(STM method)
(TransmissionEigenstate method)
absoluteTolerance() (GeneralizedDavidsonSolver method)
(PPCGSolver method)
absorption() (DielectricTensor method)
(InfraredSpectrum method)
(OpticalSpectrum method)
absorptionCoefficient() (InfraredSpectrum method)
Acidity (class in NL.Calculators.CosmoRS.Acidity)
acidity() (Acidity method)
AcousticDeformationPotentialSelfEnergy (class in NL.Analysis.ElectronPhononSelfEnergy)
acousticSumRule() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
activeLearning() (CrystalStructurePrediction method)
(EvolutionarySQS method)
(SurfaceProcessSimulation method)
ActiveLearningSimulation (class in NL.Dynamics.MolecularDynamics.ActiveLearningSimulation)
activities() (LiquidEquilibrium method)
activityCoefficients() (LiquidEquilibrium method)
actOnlyBetweenTaggedRegions() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
actOnlyOnTaggedRegion() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
acylindricalFactor() (RadiusOfGyration method)
adaptive() (PhononTransmissionSpectrum method)
(SpinTransferTorque method)
(TransmissionSpectrum method)
AdaptiveGrid (class in NL.Math.AdaptiveIntegration)
adaptiveGrid() (TransmissionSpectrum method)
AdaptiveHistoryRestart (class in NL.Calculators.GenericParameters.MixerParameters.PulayMixer)
adaptiveIntegralValues() (SpinTransferTorque method)
AdaptiveKineticMonteCarlo (class in NL.Dynamics.AdaptiveKineticMonteCarlo)
adaptiveSTTValues() (SpinTransferTorque method)
Add line
add() (Table method)
addAlpha() (StrainNiquetModelParameters method)
addAnalysis() (IVCharacteristics method)
addAnalyzer() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
addAnchorAtom() (AdsorbedSurfaceGenerator method)
addAngles() (MagneticAnisotropyEnergy method)
addAtom() (SurfaceProcessSimulation method)
addBeta0() (StrainNiquetModelParameters method)
addBeta1() (StrainNiquetModelParameters method)
addBonds() (BulkConfiguration method)
(CrosslinkReaction method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
addBridgingOxygenAtoms() (MultilayerBuilder method)
addChargeCorrection() (PristineConfiguration method)
addColumn() (Table method)
addConnection() (MarkovChain method)
addDoping() (in module NL.CommonConcepts.Configurations.Doping)
addEvent() (MarkovChain method)
addFloatColumn() (Table method)
addGrainBoundaryGenerator() (GrainBoundaryScattering method)
addInstanceColumn() (Table method)
addIntegerColumn() (Table method)
addItem() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(GridLayout method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(OverlayLayout method)
(PlotModel method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
addItems() (PlotModel method)
additionalCharge() (ConfinedOrbital method)
additionalMinima() (NudgedElasticBand method)
additionalParameters() (MACEFittingParameters method)
additionalTrainingData() (ActiveLearningSimulation method)
additionalTrainingSet() (ActiveLearningSimulation method)
addLayer() (Interfaces method)
addMappingRule() (CoarseGrainMapper method)
addMeasurementHooks() (HookFunctions method)
addMixtures() (CosmoRSMixture method)
addModel() (GridLayout method)
(PlotFrame method)
addMolecule() (AdsorbedSurfaceGenerator method)
(SurfaceProcessSimulation method)
addNearestNeighborDistance() (StrainNiquetModelParameters method)
addOption() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
addParticleType() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
addPassivation() (MultilayerBuilder method)
addPostStepHooks() (HookFunctions method)
addPotential() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
addPreStepHooks() (HookFunctions method)
addProjectedLocalDensityOfStates() (IVCharacteristics method)
addProjections() (MagneticAnisotropyEnergy method)
addQuantityColumn() (Table method)
addSequence() (SurfaceProcessSimulation method)
addStateTime() (MarkovChain method)
addStringColumn() (Table method)
addSubscriber() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
addTag() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(ParticleIdentifier method)
(ParticleType method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
addTags() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
addVoltages() (InelasticIVCharacteristics method)
(IVCharacteristics method)
AdsorbedSurfaceGenerator (class in NL.CommonConcepts.Configurations.Builders.AdsorbedSurface.AdsorbedSurface)
adsorptionSiteParameters() (AdsorbedSurfaceGenerator method)
adsorptionSiteTypes() (AdsorbedSurfaceGenerator method)
aEffective() (CosmoRSParameters method)
algorithm() (AlloyTrainingParameters method)
(IterationControlParameters method)
AlgorithmParameters (class in NL.Calculators.GenericParameters.AlgorithmParameters)
algorithmParameters() (EquivalentBulk method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
alignment() (AttributesLabel method)
(Label method)
allBandEnergies() (EffectiveBandstructure method)
allConverged() (ChargedPointDefectConfiguration method)
allCoordinates() (ConfigurationDataContainer method)
allElectron() (DFTHalfParameters method)
AllElectronDensity (class in NL.Analysis.AllElectronDensity)
allElements() (in module NL.CommonConcepts.PeriodicTable)
allHooks() (HookFunctions method)
allKpoints() (MonkhorstPackGrid method)
(RegularKpointGrid method)
allKpointsWeights() (MonkhorstPackGrid method)
(RegularKpointGrid method)
allMonomerConfigurations() (PolymerSequence method)
allowNoVariables() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
AlloyConfiguration (class in NL.CommonConcepts.Configurations.AlloyConfiguration)
alloyConfiguration() (EvolutionarySQS method)
AlloyLayer (class in SentaurusMaterialsWorkbench.MultiLayer.MultilayerBuilderLayers)
alloyMethod() (AlloyLayer method)
AlloySite (class in NL.CommonConcepts.Configurations.AlloyConfiguration)
AlloyTrainingParameters (class in NL.Study.MomentTensorPotential.AlloyTrainingParameters)
alpha() (Average method)
(Contour method)
(CurveFit method)
(Density method)
(GilbertDamping method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(WeightedLine method)
alphaGroup() (PolymerSequence method)
alphaId() (PolymerSequence method)
alphaPrime() (CosmoRSParameters method)
alphas() (HorizontalStackedFill method)
(VerticalStackedFill method)
alternativeEnergies() (TotalEnergy method)
amorphizationCalculator() (MaterialSpecifications method)
amorphize() (in module SentaurusMaterialsWorkbench.MultiLayer.MultilayerBuilderLayers)
amorphousDensity() (AmorphousLayer method)
(MaterialSpecifications method)
AmorphousLayer (class in SentaurusMaterialsWorkbench.MultiLayer.MultilayerBuilderLayers)
amorphousPrebuilder() (in module NL.CommonConcepts.Configurations.Utilities)
amorphousQuality() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
AnalyticalSplit (class in NL.Calculators.AtomicOrbitals.AnalyticalSplit)
AndersonMixer (class in NL.Calculators.GenericParameters.MixerParameters.AndersonMixer)
Angle1Potential (class in tremolox.potentials.potentials)
AngleCorrection6Potential (class in tremolox.potentials.potentials)
angleDelta() (CrystalInterfaceTrainingParameters method)
angleExclusion() (CrosslinkReaction method)
angleMax() (CrystalInterfaceTrainingParameters method)
angleMin() (CrystalInterfaceTrainingParameters method)
angles() (AngularDistribution method)
AngularDistribution (class in NL.Dynamics.MolecularDynamics.Analysis.AngularDistribution)
angularMomenta() (BasisSet method)
(HuckelBasisParameters method)
(OpenMXBasisSet method)
(ProjectionList method)
(SlaterKosterOnsiteParameters method)
(VirtualCrystalBasisSet method)
angularMomentum() (AnalyticalSplit method)
(ConfinedOrbital method)
(HydrogenOrbital method)
(NumericalOrbital method)
(PolarizationOrbital method)
(SlaterOrbital method)
anisotropicFactor() (RadiusOfGyration method)
antoineA() (CosmoRealSpecies method)
antoineB() (CosmoRealSpecies method)
antoineC() (CosmoRealSpecies method)
antoinePressure() (CosmoRealSpecies method)
anyMeasurementHooksRequireStress() (HookFunctions method)
append() (Table method)
appendDefectPairsWithDefectConfigurations() (Defects method)
appliedFieldAnglePhi() (VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
appliedFieldStrength() (VampireFieldCoolSimulation method)
appliedFieldStrengthIncrement() (VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
apply() (ParticleType.TagCheck method)
applyStyle() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
applySymmetries() (ElectroOpticalTensor method)
applyToItems() (Colors class method)
areaOfConfiguration() (ThermalConductivity method)
Arrow (class in NL.GUI.Graphics.Plotter.PlotItems.Arrow)
arrowScale() (Arrow method)
ARTnSaddleSearch (class in NL.Dynamics.SaddleOptimization.SaddleSearch)
asDict() (BornEffectiveChargeParameters method)
(PolarizationParameters method)
asphericalFactor() (RadiusOfGyration method)
assignAtomTypes() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
assumedFormationEntropy() (HarmonicChargedPointDefect method)
(MaterialSpecifications method)
assumedTransitionPrefactor() (MaterialSpecifications method)
atom (BaderCharges.BaderChargesMaximum attribute)
atomGridDensity() (CosmoSolvationParameters method)
atomicAngles() (MullikenPopulation method)
atomicCharge() (MullikenPopulation method)
atomicCharges() (BaderCharges method)
AtomicChemicalPotential (class in NL.Study.ChargedPointDefect.ChemicalPotentials.AtomicChemicalPotential)
AtomicChemicalPotentialList (class in NL.Study.ChargedPointDefect.ChemicalPotentials.AtomicChemicalPotentialList)
atomicChemicalPotentials() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(HarmonicChargedPointDefect method)
(MaterialSpecifications method)
AtomicCompensationCharge (class in NL.CommonConcepts.ExternalPotential.AtomicCompensationCharge)
atomicDisplacement() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(HamiltonianDerivatives method)
(SusceptibilityDerivatives method)
atomicMass() (PeriodicTableElement method)
atomicMasses() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
atomicNumber() (PeriodicTableElement method)
atomicNumbers() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
atomicPlanes() (Interfaces method)
atomicRadii() (CosmoSolvationParameters method)
atomicRattlingAmplitudes() (AlloyTrainingParameters method)
(CrystalInterfaceTrainingParameters method)
(RandomDisplacementsParameters method)
AtomicShift (class in NL.CommonConcepts.ExternalPotential.AtomicShift)
atomicSpecies() (OpenMXBasisSet method)
atomicSpeciesString() (OpenMXBasisSet method)
atomIndices() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(ElectricFieldGradients method)
(FiniteBiasSpinTransferTorque method)
(FixAtomConstraints method)
(HeisenbergExchange method)
(RigidBody method)
atomNumberDifferences() (ChargedPointDefect method)
(HarmonicChargedPointDefect method)
atomResolvedOrbitalMoment() (OrbitalMoment method)
atomResolvedSpinTransferTorkance() (FiniteBiasSpinTransferTorque method)
atomResolvedSpinTransferTorques() (FiniteBiasSpinTransferTorque method)
atoms() (MullikenPopulation method)
(Projection method)
(ProjectionList method)
atomsOutputRate() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
atomSpins() (HeisenbergExchange method)
atomTag() (HyperdynamicsPositionDistortion method)
attributes() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
AttributesLabel (class in NL.GUI.Graphics.Plotter.PlotItems.Labels)
autocorrelation() (EndToEndDistances method)
AutomaticNEB (class in NL.Dynamics.Optimization.AutomaticNEB)
automaticPrimitiveLayerExtensions() (RealSpaceSelfEnergyPDOS method)
automaticTransitionState() (in module NL.Dynamics.SaddleOptimization.AutomaticTransitionState)
autoscaleLimits() (PlotFrame method)
autoscalePadding() (Axis method)
auxBasisTolerance() (ExactExchangeParameters method)
auxiliaryBasisSet() (ExactExchangeParameters method)
(HamiltonianDerivatives method)
availableDataTags() (MomentTensorPotentialTraining method)
availableHKMGConfigurations() (Interfaces static method)
availableMRAMConfigurations() (Interfaces static method)
availableStableTransitions() (InterfaceDefectAnalysis method)
availableTotalTransitions() (InterfaceDefectAnalysis method)
availableUnstableTransitions() (InterfaceDefectAnalysis method)
Average (class in NL.GUI.Graphics.Plotter.PlotItems.Average)
averageCohesiveEnergy() (CohesiveEnergyDensity method)
averageCohesiveEnergyDensity() (CohesiveEnergyDensity method)
averageHeatCurrent() (NonEquilibriumMomentumExchange method)
averageInteractionEnergy() (CohesiveEnergyDensity method)
averageMoleculeEnergy() (CohesiveEnergyDensity method)
averageNonMolecularEnergy() (CohesiveEnergyDensity method)
averageSegmentLength() (PolymerSegmentAnalyzer method)
averageSolubility() (CohesiveEnergyDensity method)
averageTotalEnergy() (CohesiveEnergyDensity method)
averageVolume() (CohesiveEnergyDensity method)
averagingDirection() (IsotropicFiniteSizeCorrectionParameters method)
averagingDistanceFromDefect() (ModelChargeCorrection method)
averagingInterval() (InterfaceFiniteSizeCorrectionParameters method)
axes() (GridData method)
axesNames() (GridData method)
Axis
(class in NL.GUI.Graphics.Plotter.PlotItems.Axis)
axis() (GridData method)
(PlotFrame method)
(PlotModel method)
axisProjection() (AllElectronDensity method)
(BlochState method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(STM method)
(TransmissionEigenstate method)
B
backboneAtomIndexes() (PolymerSegmentAnalyzer method)
backgroundColor() (Framing method)
BaderCharges (class in NL.Analysis.BaderCharges)
BaderCharges.BaderChargesMaximum (class in NL.Analysis.BaderCharges)
ballisticCurrent() (OneShotSelfConsistentBornApproximation method)
bandEnergies() (MagneticAnisotropyEnergy method)
bandEnergyVsAngles() (MagneticAnisotropyEnergy method)
bandGap() (FET2DAtomisticParameterExtraction method)
(InterfaceDefectAnalysis method)
bandGapCalculator() (MaterialSpecifications method)
(PristineConfiguration method)
bandIndices() (FermiSurface method)
(LocalDensityOfStates method)
(PartialElectronDensity method)
bands() (FermiSurface method)
bandsAboveFermiLevel() (DiagonalizationSolver method)
(ELPASolver method)
(FullDiagonalizationSolver method)
(ProjectedDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
(SecondHarmonicsGenerationSusceptibility method)
(SusceptibilityDerivatives method)
bandsAroundFermiLevel() (IterativeDiagonalizationSolver method)
bandsBelowFermiLevel() (SecondHarmonicsGenerationSusceptibility method)
(SusceptibilityDerivatives method)
bandShift() (ChargedPointDefect method)
bandsPerElectron() (MagneticAnisotropyEnergy method)
(NumericalAccuracyParameters method)
Bandstructure (class in NL.Analysis.Bandstructure)
BaseCenteredMonoclinic (class in NL.CommonConcepts.Configurations.BravaisLattice)
BaseCenteredOrthorhombic (class in NL.CommonConcepts.Configurations.BravaisLattice)
BaseChemicalPotential (class in NL.Defects.ChargedPointDefects.ChemicalPotentials.BaseChemicalPotential)
BaseDefectGenerator (class in NL.Defects.BaseDefectGenerator)
baseOrbital() (AnalyticalSplit method)
(PolarizationOrbital method)
baseOrbitial() (AnalyticalSplit method)
BasisSet (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.BasisSet)
basisSet() (BasisSetInitialization method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(HuckelHamiltonianParametrization method)
(LCAOCalculator method)
(NRLHamiltonianParametrization method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
(SlaterKosterHamiltonianParametrization method)
(StrainNiquetHamiltonianParametrization method)
basisSetAdmm() (ExactExchangeParameters method)
BasisSetInitialization (class in NL.Calculators.DensityFunctionalTheory.PlaneWaveCalculator.IterativeEigensolvers.IterativeEigensolver)
BasisSetOptimizer (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.Utilities.BasisSetOptimizer)
basisSets() (VirtualCrystalBasisSet method)
basisSize() (MomentTensorPotentialFittingParameters method)
basisStateIndices() (QuasiParticleConfigurationInteraction method)
batchSize() (MACEFittingParameters method)
beadIndices() (CoarseGrainMapper method)
bestMatch() (InterfaceBuilder method)
(Interfaces method)
bestMTPParameters() (MomentTensorPotentialTraining method)
bestStructure() (EvolutionarySQS method)
bestStructures() (EvolutionarySQS method)
bfcal() (FET2DSentaurusModelCalibration method)
bias() (DeviceConfiguration method)
(DeviceDensityOfStates method)
(TransmissionSpectrum method)
biasDampingTemperature() (CollectiveVariableHyperdynamics method)
biases() (IVCurve method)
biasVoltages() (FiniteBiasSpinTransferTorque method)
binCenters() (HorizontalBar method)
(VerticalBar method)
binEdges() (HorizontalBar method)
(VerticalBar method)
binSize() (CosmoRSParameters method)
BlochState (class in NL.Analysis.BlochState)
block() (Interfaces method)
blockContamination() (PolymerSequence method)
blocks() (MultilayerBuilder method)
blockSize() (PPCGSolver method)
BodyCenteredCubic (class in NL.CommonConcepts.Configurations.BravaisLattice)
BodyCenteredOrthorhombic (class in NL.CommonConcepts.Configurations.BravaisLattice)
BodyCenteredTetragonal (class in NL.CommonConcepts.Configurations.BravaisLattice)
boilingPoint() (CosmoRealSpecies method)
bond() (MullikenPopulation method)
BondConstraint (class in NL.Dynamics.Constraints.BondConstraint)
bondCorrelation() (PolymerSegmentAnalyzer method)
bondCutoff() (CrosslinkReaction method)
bondIndices() (BondConstraint method)
bondLengths() (BondConstraint method)
bondList() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
bondMaximum() (HyperdynamicsBondDistortion method)
bondMinimum() (HyperdynamicsBondDistortion method)
bonds() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
borderLineWidth() (Framing method)
BornEffectiveCharge (class in NL.Analysis.BornEffectiveCharge)
BornEffectiveChargeParameters (class in NL.Analysis.BornEffectiveCharge)
bornEffectiveChargeParameters() (ElectricFieldConstraint method)
boundaryCondition() (RollingAverage method)
boundaryConditions() (DirectSolver method)
(FastFourier2DSolver method)
(FastFourierSolver method)
(MultigridSolver method)
(NonuniformGridConjugateGradientSolver method)
(ParallelConjugateGradientSolver method)
boundaryPlane() (GrainBoundaryGenerator method)
bounds() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
BoxRegion (class in NL.CommonConcepts.SpatialRegions.BoxRegion)
BravaisLattice (class in NL.CommonConcepts.Configurations.BravaisLattice)
bravaisLattice() (AlloyConfiguration method)
(BulkConfiguration method)
(DeviceConfiguration method)
(SurfaceConfiguration method)
BravaisLatticeConstraint (class in NL.Dynamics.Constraints.BravaisLatticeConstraint)
breakSymmetry() (ImageDependentPairPotential method)
(SequentialImageDependentPairPotential method)
BrennerCalculator (class in NL.Calculators.ExternalCalculators.BrennerCalculator.BrennerCalculator)
broadening() (ColdSmearing method)
(Density method)
(DielectricTensor method)
(FermiDirac method)
(GaussianSmearing method)
(MethfesselPaxton method)
(OpticalSpectrum method)
(RamanSpectrum method)
(SecondHarmonicsGenerationSusceptibility method)
(SusceptibilityDerivatives method)
broadenings() (GilbertDamping method)
BuckinghamPotential (class in tremolox.potentials.potentials)
bufferLayer() (GrainBoundaryGenerator method)
bufferLength() (FragmentGenerator method)
bufferStates() (PPCGSolver method)
bufferZone() (CrystalInterfaceTrainingParameters method)
buildPolymerConfiguration() (PolymerMonteCarloBuilder method)
BulkConfiguration (class in NL.CommonConcepts.Configurations.BulkConfiguration)
bulkConfiguration() (GrainBoundaryGenerator method)
bulkModulus() (ImageStressCorrection method)
(IsotropicFiniteSizeCorrectionParameters method)
(MaterialSpecifications method)
bulkModulusHill() (ElasticConstants method)
bulkModulusReuss() (ElasticConstants method)
bulkModulusVoigt() (ElasticConstants method)
C
calculateAllTransmissions() (Photocurrent method)
calculateBlochStates() (in module NL.Analysis.BlochStateGenerator)
calculateCaptureCoefficient() (ShockleyReadHallRecombination method)
calculateCaptureCoefficientFromParameters() (ShockleyReadHallRecombination static method)
calculateCarrierConcentration() (DensityOfStates method)
calculateCVAndDerivatives() (DiffractionPeak method)
calculatedAtomicChemicalPotentials() (AtomicChemicalPotentialList method)
calculatedBornEffectiveCharge() (ElectricFieldConstraint method)
calculatedChargeStates() (ChargedPointDefect method)
CalculatedChemicalPotential (class in NL.Defects.ChargedPointDefects.ChemicalPotentials.CalculatedChemicalPotential)
calculateDefaultContourIntegralLowerBound() (in module NL.Calculators.Interfaces.DeviceCalculatorInterface)
calculateDefaultDensityMeshCutoff() (in module NL.Calculators.Interfaces.BulkCalculatorInterface)
calculateDefaultExactExchangeGridCutoff() (in module NL.Calculators.Interfaces.BulkCalculatorInterface)
calculateDefaultWavefunctionCutoff() (in module NL.Calculators.Interfaces.BulkCalculatorInterface)
calculateDefectSymmetry() (ChargedPointDefect method)
calculateDegenerateBandsDeformationPotential() (DeformationPotential method)
calculateDensityMatrix() (in module NL.Analysis.LowLevelEntities)
calculatedGrainBoundaries() (GrainBoundaryScattering method)
calculateDiffusivity() (DefectDiffusionRates static method)
(DefectDiffusivity method)
calculatedPhiAngles() (MagneticAnisotropyEnergy method)
calculatedPolarization() (ElectricFieldConstraint method)
calculatedSupercells() (ChargedPointDefect method)
calculatedThetaAngles() (MagneticAnisotropyEnergy method)
calculatedVoltages() (InelasticIVCharacteristics method)
(IVCharacteristics method)
calculateDynamicalMatrixAndOverlap() (in module NL.Analysis.LowLevelEntities)
calculateEffectiveMassTensor() (in module NL.Analysis.LowLevelEntities)
calculateEffectiveVibrationFrequency() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
calculateEigensolutions() (in module NL.Analysis.LowLevelEntities)
calculateElectrodeHamiltonianAndOverlap() (in module NL.Analysis.LowLevelEntities)
calculateElectronPhononCouplingMatrixElement() (ShockleyReadHallRecombination method)
calculateEquationOfState() (DeltaTest method)
calculateFiniteDifferenceLinearResponseHubbardU() (in module NL.Calculators.DensityFunctionalTheory.LCAOCalculator.HubbardUUtilities)
calculateGreenFunctionComponent() (in module NL.Analysis.LowLevelEntities)
calculateHamiltonianAndOverlap() (in module NL.Analysis.LowLevelEntities)
calculateLCAOBasisSpilling() (in module NL.Calculators.DensityFunctionalTheory.PlaneWaveCalculator.Analysis.Spilling)
calculateLinearResponseSpinTransferTorkance() (in module NL.Analysis.SpinTransferTorqueUtilities)
calculateLocalDensity() (OneShotSelfConsistentBornApproximation method)
calculateLocalScreenedCoulombCorrectionHubbardU() (in module NL.Calculators.DensityFunctionalTheory.LCAOCalculator.HubbardUUtilities)
calculateLuminescenceLineshape() (PointDefectLuminescence method)
calculateLuminescenceLineshapeFromParameters() (PointDefectLuminescence static method)
calculateMatches() (Interfaces method)
calculateMayadasShatzkesResistivityVsGrainBoundarySize() (GrainBoundaryScattering method)
calculateNonSelfConsistentFiniteBiasSpinTransferTorque() (in module NL.Analysis.SpinTransferTorqueUtilities)
calculatePhononGreenFunctionComponent() (in module NL.Analysis.LowLevelEntities)
calculatePhononRetardedGreenFunction() (in module NL.Analysis.LowLevelEntities)
calculatePhononSelfEnergy() (in module NL.Analysis.LowLevelEntities)
calculateRateAndTransitionMatrix() (DefectDiffusionRates method)
calculateRateConstants() (DefectDiffusivity method)
calculateRecombinationRate() (ShockleyReadHallRecombinationRate method)
calculateRetardedGreenFunction() (in module NL.Analysis.LowLevelEntities)
calculateSelfEnergy() (in module NL.Analysis.LowLevelEntities)
calculateStress() (MomentTensorPotentialTraining method)
calculateTB09C() (in module NL.Calculators.GenericParameters.ExchangeCorrelationUtilities)
calculateThermalVelocity() (Mobility method)
calculateVelocity() (in module NL.Analysis.LowLevelEntities)
calculateZeroPhononLineEnergy() (PointDefectLuminescence method)
calculator() (BulkConfiguration method)
(CalculatedChemicalPotential method)
(ConfigurationDataContainer method)
(CrystalPropertyValidation method)
(DeltaTest method)
(DeviceConfiguration method)
(DimerConfiguration method)
(DynamicalMatrixParameters method)
(FiniteBiasSpinTransferTorque method)
(MagneticAnisotropyEnergy method)
(MDTrajectory method)
(MolecularDynamicsSnapshotsParameters method)
(MoleculeConfiguration method)
(MomentTensorPotentialTraining method)
(NudgedElasticBand method)
(OptimizeDeviceConfiguration method)
(SurfaceConfiguration method)
(TrainingSet method)
calculators() (CombinedCalculator method)
(NudgedElasticBand method)
callAllHookFunctions() (HookFunctions method)
callInterval() (CollectiveVariableHyperdynamics method)
(LiquidThermodynamicIntegrationHook method)
(MDMeasurement method)
(MolecularDynamicsErrorPredictionHook method)
(NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
(ReversibleScalingThermodynamicIntegrationHook method)
(SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
(SolidThermodynamicIntegrationHook method)
(StaticHyperdynamics method)
(SteeredMolecularDynamics method)
(StrainConfigurationHook method)
candidateThreshold() (ActiveLearningSimulation method)
candidateTrajectoryFilename() (ActiveLearningSimulation method)
candidateTrajectoryObjectId() (ActiveLearningSimulation method)
carrierDensities() (Mobility method)
cartesianCoordinates() (AlloyConfiguration method)
(BulkConfiguration method)
(DeviceConfiguration method)
(Interstitial method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SplitInterstitial method)
(SurfaceConfiguration method)
cartesianDirections() (LocalBandstructure method)
(Polarization method)
(PolarizationParameters method)
cartesianQuantum() (Polarization method)
categories() (CosmoRSSpeciesDatabase method)
cavitySurfaceArea() (CosmoRealSpecies method)
(CosmoSolventSurface method)
cavityVolume() (CosmoRealSpecies method)
(CosmoSolventSurface method)
cell() (ConfigurationDataContainer method)
cellDisplacementFactor() (GrueneisenCoefficient method)
cellRattlingAmplitudes() (RandomDisplacementsParameters method)
cells() (MDTrajectory method)
center() (BulkConfiguration method)
(in module NL.CommonConcepts.Configurations.GeometryOperations.Center)
(SphereRegion method)
centralEnergy() (DimerConfiguration method)
centralForces() (DimerConfiguration method)
centralRegion() (DeviceConfiguration method)
(SurfaceConfiguration method)
centrosymmetryParameters() (LocalStructure method)
chainLength() (ContinuousRandomNetwork method)
changeAnchorAtom() (AdsorbedSurfaceGenerator method)
changeDeviceLength() (in module NL.CommonConcepts.Configurations.DeviceFromBulk)
changeMolecule() (AdsorbedSurfaceGenerator method)
channelMaterialName() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
channelThickness() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
characteristicRatio() (PolymerSegmentAnalyzer method)
charge (BaderCharges.BaderChargesMaximum attribute)
charge() (HuckelCalculator method)
(HydrogenOrbital method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
chargeCorrectionString() (PristineConfiguration method)
chargeCurrentAutocorrelation() (IonicConductivity method)
ChargedPointDefect (class in NL.Study.ChargedPointDefect.ChargedPointDefect)
chargedPointDefect() (HarmonicChargedPointDefect method)
(PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
ChargedPointDefectConfiguration (class in NL.Defects.ChargedPointDefects.ChargedPointDefectConfiguration)
charges() (InterfaceDefectAnalysis method)
(QEqAtomicCharges method)
(ReaxFFAtomicCharges method)
chargeState() (DefectDiffusivity method)
(DefectMigrationPaths method)
chargeStates() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(HarmonicChargedPointDefect method)
chargeSumRuleMethod() (ElectricFieldConstraint method)
chDop() (FET2DDeviceSetupParameters method)
ChebyshevExpansionSolver (class in NL.CommonConcepts.DensityMatrixMethods.ChebyshevExpansionSolver)
checkAtomTypes() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
checkAutoScaleIncludeZero() (Axis method)
checkInterval() (ActiveLearningSimulation method)
(MTPErrorPredictionParameters method)
checkNumberOfRepetitions() (in module NL.Dynamics.DynamicsUtilities)
checkpointDirectory() (MACEFittingParameters method)
CheckpointHandler (class in NL.Calculators.GenericParameters.CheckpointHandler)
checkpointHandler() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
ChemicalCompositionProfile (class in NL.Dynamics.MolecularDynamics.Analysis.ChemicalCompositionProfile)
ChemicalPotential (class in NL.Analysis.ChemicalPotential)
chemicalPotential() (BaseChemicalPotential method)
(CalculatedChemicalPotential method)
(CosmoRealGas method)
(CosmoRealSolid method)
(CosmoRealSolvent method)
(ReferenceChemicalPotential method)
(SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
cHydrogenBonding() (CosmoRSParameters method)
circleEccentricity() (SemiCircleContour method)
circlePoints() (SemiCircleContour method)
clampedElectronicElectroOpticalTensor() (ElectroOpticalTensor method)
clampedElectronicElectroOpticalVoigtTensor() (ElectroOpticalTensor method)
clampedIonicElectroOpticalTensor() (ElectroOpticalTensor method)
clampedIonicElectroOpticalTensorModes() (ElectroOpticalTensor method)
clampedIonicElectroOpticalVoigtTensor() (ElectroOpticalTensor method)
clampedIonicElectroOpticalVoigtTensorModes() (ElectroOpticalTensor method)
clampedTotalElectroOpticalTensor() (ElectroOpticalTensor method)
clampedTotalElectroOpticalVoigtTensor() (ElectroOpticalTensor method)
classType() (LinkedObject method)
CleanVacuumRegion (class in NL.Study.SurfaceProcessSimulation)
Clear plot
clearAllLayers() (Interfaces method)
clearItems() (PlotModel method)
clearPartialCharges() (TremoloXCalculator method)
cleave() (BulkConfiguration method)
cleavePlane() (Interfaces method)
cleavePlanes0() (CrystalInterfaceTrainingParameters method)
cleavePlanes1() (CrystalInterfaceTrainingParameters method)
climbingImage() (AutomaticNEB method)
clone() (Table method)
cloneAsPolarized() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
cloneAsSpinOrbit() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
coarseGrainConfiguration() (CoarseGrainMapper method)
coarseGrainDescriptors() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
coarseGrainForces() (CoarseGrainMapper method)
CoarseGrainMapper (class in NL.Dynamics.CoarseGrain.CoarseGrainMapper)
coarseGrainTrajectory() (CoarseGrainMapper method)
coefficients() (PolynomialFit method)
coercivity() (HysteresisLoop method)
cohesiveEnergies() (CohesiveEnergyDensity method)
cohesiveEnergyDensities() (CohesiveEnergyDensity method)
CohesiveEnergyDensity (class in NL.Applications.Polymers.Analysis.CohesiveEnergyDensity)
ColdSmearing (class in NL.Calculators.GenericParameters.OccupationMethods)
collectionMatrix() (SemiGrandCanonicalTransitionMatrixHook method)
CollectiveVariableHyperdynamics (class in NL.Dynamics.MolecularDynamics.CollectiveVariableHyperdynamics)
color() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(HorizontalLine method)
(Label method)
(Line method)
(MaterialSpecifications method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalLine method)
(WeightedLine method)
colorMap() (Contour method)
(Density method)
(Scatter method)
(WeightedLine method)
colorMode() (Contour method)
(Density method)
(Scatter method)
(WeightedLine method)
Colors (class in NL.GUI.Graphics.Plotter.Utilities.Colors)
colors() (Contour method)
(LineGroup method)
(Scatter method)
column() (Table method)
columns() (Table method)
COMB3FieldCorrection (class in tremolox.potentials.potentials)
COMB3PairPotential (class in tremolox.potentials.potentials)
COMB3Particle (class in tremolox.potentials.potentials)
COMBCoulombOption (class in tremolox.potentials.potentials)
combinatorialChemicalPotential() (CosmoRealSolvent method)
CombinedCalculator (class in NL.Calculators.CombinedCalculator)
COMBMixitPotential (class in tremolox.potentials.potentials)
COMBOptimizationOption (class in tremolox.potentials.potentials)
COMBOverCoordinationCorrection (class in tremolox.potentials.potentials)
COMBPairPotential (class in tremolox.potentials.potentials)
COMBParticle (class in tremolox.potentials.potentials)
COMBPointWiseCoulomb (class in tremolox.potentials.potentials)
COMBSelfEnergyCorrection (class in tremolox.potentials.potentials)
COMBSelfEnergyCorrectionShan (class in tremolox.potentials.potentials)
COMBSMCoulomb (class in tremolox.potentials.potentials)
COMBTriplePotential (class in tremolox.potentials.potentials)
committeeMTPFilenamePrefix() (MomentTensorPotentialTraining method)
committeeSize() (ActiveLearningSimulation method)
(ExtrapolationSelectionParameters method)
(MomentTensorPotentialTraining method)
compare() (NudgedElasticBand method)
compensateFermiLevelShift() (HamiltonianDerivatives method)
compensationChargeMeshCutoff() (NumericalAccuracyParameters method)
ComplexBandstructure (class in NL.Analysis.ComplexBandstructure)
componentMoleFraction() (CosmoRSMixture method)
components() (CosmoRSMixture method)
(RadiusOfGyration method)
(ShieldingTensors method)
(TotalEnergy method)
componentSpecies() (CosmoRSMixture method)
computeStress() (MACEFittingParameters method)
(OptimizeGeometryParameters method)
concatenate() (MDTrajectory method)
concentration() (ChargedPointDefectConfiguration method)
conditions() (CurveFit method)
conductance() (TransmissionSpectrum method)
conductionBandEdge() (Bandstructure method)
(FatBandstructure method)
(PhononBandstructure method)
conductionBandMinimum() (ChargedPointDefect method)
(PristineConfiguration method)
conductivity() (Mobility method)
conductivityTensor() (Mobility method)
conductivityTensorConstantMeanFreePath() (Mobility method)
conductivityTensorConstantRelaxationTime() (Mobility method)
conductivityTensorOverConstantMeanFreePath() (Mobility method)
conductivityTensorOverConstantRelaxationTime() (Mobility method)
configuration() (CosmoRealSpecies method)
(DimerConfiguration method)
(GrueneisenCoefficient method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MultilayerBuilder method)
(PristineConfiguration method)
(SolventSurface method)
configuration0() (CrystalInterfaceTrainingParameters method)
configuration1() (CrystalInterfaceTrainingParameters method)
configurationalDescriptorCutoff0() (CrystalInterfaceTrainingParameters method)
configurationalDescriptorCutoff1() (CrystalInterfaceTrainingParameters method)
configurationCalculator() (InelasticIVCharacteristics method)
(IVCharacteristics method)
configurationCoordinateDelta() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
configurationCopy() (NudgedElasticBand method)
ConfigurationDataContainer (class in NL.Dynamics.MolecularDynamics.ConfigurationDataContainer)
configurations() (AlloyTrainingParameters method)
(InterfaceMatch method)
(TrainingSet method)
configurationsPerTask() (MomentTensorPotentialTraining method)
configurationType() (NudgedElasticBand method)
(VampireConfigurationParameters method)
ConfigurationVelocities (class in NL.Dynamics.MolecularDynamics.ConfigurationVelocities)
ConfinedOrbital (class in NL.Calculators.AtomicOrbitals.ConfinedOrbital)
confinementPower() (ConfinedOrbital method)
(HydrogenOrbital method)
confinementStartRadius() (ConfinedOrbital method)
(HydrogenOrbital method)
confinementStrength() (ConfinedOrbital method)
(HydrogenOrbital method)
connectionName() (DefectDiffusionRates static method)
consolidate() (Table method)
ConstantPotential (class in tremolox.potentials.potentials)
constantTerms() (MomentTensorPotentialFittingParameters method)
constituentIndices() (NamedPointDefect method)
constituentPointDefects() (NamedPointDefect method)
constrainBravaisLattice() (OptimizeGeometryParameters method)
constrainElectrodes() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
(HamiltonianDerivatives method)
constraintAnglePhiIncrement() (VampireCMCAnisotropySimulation method)
constraintAnglePhiMaximum() (VampireCMCAnisotropySimulation method)
constraintAnglePhiMinimum() (VampireCMCAnisotropySimulation method)
constraintAngleThetaIncrement() (VampireCMCAnisotropySimulation method)
constraintAngleThetaMaximum() (VampireCMCAnisotropySimulation method)
constraintAngleThetaMinimum() (VampireCMCAnisotropySimulation method)
constraintCorrections() (NudgedElasticBand method)
constraints() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
(HalgrenLipscomb method)
(HamiltonianDerivatives method)
(ImageDependentPairPotential method)
(LinearInterpolation method)
(OptimizeGeometryParameters method)
(SequentialImageDependentPairPotential method)
constructSurface() (CosmoSolventSurface method)
contactMaterialName() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
contactOrientation() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
continueTrainingSets() (MomentTensorPotentialTraining method)
ContinuousRandomNetwork (class in NL.Dynamics.MonteCarlo.ContinuousRandomNetwork)
Contour (class in NL.GUI.Graphics.Plotter.PlotItems.Contour)
contour() (HeisenbergExchange method)
ContourParameters (class in NL.Calculators.GenericParameters.ContourParameters)
contourParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
contractedConfiguration() (GrueneisenCoefficient method)
contributions() (LocalDeviceDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(SpinTransferTorque method)
(SurfaceBandstructure method)
(TransmissionEigenstate method)
conventionalVectors() (BravaisLattice method)
convertFractionalKPoint() (BravaisLattice method)
convertMACEModelToQATKFormat() (in module NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEUtils)
coolingFunction() (VampireFieldCoolSimulation method)
coolingTime() (VampireFieldCoolSimulation method)
coordinates (BaderCharges.BaderChargesMaximum attribute)
coordinates() (ConfigurationDataContainer method)
(MDTrajectory method)
CoordinationNumber (class in NL.Dynamics.MolecularDynamics.Analysis.CoordinationNumber)
coordinationNumbers() (CoordinationNumber method)
(LocalStructure method)
copy() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(BulkConfiguration method)
(Contour method)
(CurveFit method)
(Density method)
(DeviceConfiguration method)
(Framing method)
(GridLayout method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(LinkedObject method)
(Measure method)
(MoleculeConfiguration method)
(MultiLineResampler method)
(NudgedElasticBand method)
(OverlayLayout method)
(PlotFrame method)
(PlotModel method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(SurfaceConfiguration method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
copyAndDeleteAtoms() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
copyAndMerge() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
copyAndShiftAtoms() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
copyMoleculeTypes() (AdsorbedSurfaceGenerator method)
CoreShellHarmonicPotential (class in tremolox.potentials.potentials)
CoreShellMorsePotential (class in tremolox.potentials.potentials)
CoreShellOptimizationOption (class in tremolox.potentials.potentials)
correctionCalculator() (ActiveLearningSimulation method)
(MomentTensorPotentialTraining method)
correctionExtension() (DeviceLCAOCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
correlation() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
correlationFunction() (Viscosity method)
correlationOrder() (MACEFittingParameters method)
CosineAnglePotential (class in tremolox.potentials.potentials)
CosinePowerTorsionPotential (class in tremolox.potentials.potentials)
CosineTorsionPotential (class in tremolox.potentials.potentials)
cosmoGridAreas() (CosmoSolventSurface method)
cosmoGridAtomMap() (CosmoSolventSurface method)
cosmoGridCenters() (CosmoSolventSurface method)
cosmoGridChargeDensities() (CosmoSolventSurface method)
cosmoGridCharges() (CosmoSolventSurface method)
cosmoGridNormals() (CosmoSolventSurface method)
cosmoGridPotentials() (CosmoSolventSurface method)
CosmoRealGas (class in NL.Calculators.CosmoRS.CosmoRealGas)
CosmoRealSolid (class in NL.Calculators.CosmoRS.CosmoRealSolid)
CosmoRealSolvent (class in NL.Calculators.CosmoRS.CosmoRealSolvent)
CosmoRealSpecies (class in NL.Calculators.CosmoRS.CosmoRealSpecies)
CosmoRS (class in NL.Analysis.CosmoRS)
CosmoRSMixture (class in NL.Calculators.CosmoRS.CosmoRSMixture)
CosmoRSParameters (class in NL.Calculators.CosmoRS.CosmoRSParameters)
CosmoRSParameterSets (class in NL.Calculators.CosmoRS.CosmoRSParameterSets)
CosmoRSSpeciesDatabase (class in NL.Calculators.CosmoRS.CosmoRSSpeciesDatabase)
CosmoSolvationParameters (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.SolvationModel.CosmoSolvationParameters)
CosmoSolventSurface (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.SolvationModel.CosmoSolventSurface)
CoulombDebye (class in tremolox.potentials.coulomb)
CoulombDSF (class in tremolox.potentials.coulomb)
CoulombErf (class in tremolox.potentials.coulomb)
CoulombERFCPotential (class in tremolox.potentials.potentials)
CoulombErfDSF (class in tremolox.potentials.coulomb)
CoulombEwald (class in tremolox.potentials.coulomb)
CoulombN2 (class in tremolox.potentials.coulomb)
CoulombN2Spline (class in tremolox.potentials.coulomb)
CoulombOption (class in tremolox.potentials.coulomb)
CoulombQTaperPotential (class in tremolox.potentials.potentials)
CoulombReaxFF (class in tremolox.potentials.coulomb)
CoulombScale14Option (class in tremolox.potentials.coulomb)
CoulombSolver (class in tremolox.potentials.coulomb)
CoulombSPME (class in tremolox.potentials.coulomb)
count() (BaderCharges.BaderChargesMaximum method)
counterpoiseCorrected() (in module NL.Calculators.CounterpoiseCorrector.CounterpoiseCorrector)
coupling() (AcousticDeformationPotentialSelfEnergy method)
(OpticalDeformationPotentialSelfEnergy method)
couplingMatrix() (DeformationPotential method)
(HeisenbergExchange method)
couplingMatrixTolerance() (ElectronPhononCoupling method)
couplingMatrixVsQ() (ElectronPhononCoupling method)
covalentBonds() (PeriodicTableElement method)
covalentRadius() (PeriodicTableElement method)
cParameter() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
createAnnealingParameters() (Interfaces static method)
createCalculator() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
createDatabaseEntry() (CosmoRSParameters method)
createGridSampling() (in module NL.Calculators.Interfaces.BulkCalculatorInterface)
createLocalDFTUBasisSet() (in module NL.Calculators.DensityFunctionalTheory.LCAOCalculator.HubbardUUtilities)
createMapping() (DefectDiffusionRates method)
crosslink() (CrosslinkConnector method)
CrosslinkBuilder (class in NL.Applications.Polymers.Crosslinking.CrosslinkBuilder)
CrosslinkConnector (class in NL.Applications.Polymers.Crosslinking.CrosslinkConnector)
CrosslinkReaction (class in NL.Applications.Polymers.Crosslinking.CrosslinkReaction)
crossSection() (DeviceConfiguration method)
(SurfaceConfiguration method)
CrystalInterfaceTrainingParameters (class in NL.Study.MomentTensorPotential.CrystalInterfaceTraining)
CrystalLayer (class in SentaurusMaterialsWorkbench.MultiLayer.MultilayerBuilderLayers)
CrystalPropertyValidation (class in NL.Analysis.CrystalPropertyValidation)
CrystalStructurePrediction (class in NL.Dynamics.CrystalStructurePrediction.CrystalStructurePrediction)
CrystalThermoChemistry (class in NL.Analysis.CrystalThermoChemistry)
crystalTrainingRandomDisplacements() (in module NL.Study.MomentTensorPotential.RandomDisplacementsParameters)
crystalType() (PeriodicTableElement method)
curieTemperature() (HeisenbergExchange method)
curieTemperatureRPA() (HeisenbergExchange method)
current() (InelasticIVCharacteristics method)
(IVCharacteristics method)
(OneShotSelfConsistentBornApproximation method)
(TransmissionSpectrum method)
CurrentDensity (class in NL.Analysis.CurrentDensity)
currents() (IVCurve method)
currentSTMDisplacementMatrix() (STM method)
CurveFit (class in NL.GUI.Graphics.Plotter.PlotItems.CurveFit)
CustomExchangeCorrelation (class in NL.Calculators.GenericParameters.ExchangeCorrelation)
cutOff() (EmpiricalAmorphizationMethod method)
cutoff() (ShockleyReadHallSupercellScalingCorrection method)
cutoffFunction() (MomentTensorPotentialFittingParameters method)
cutoffRadius() (DFTHalfParameters method)
cv() (FET2DSentaurusDeviceCharacteristics method)
D
D3Potential (class in tremolox.potentials.potentials)
D4Potential (class in tremolox.potentials.potentials)
DampedDispersionPotential (class in tremolox.potentials.potentials)
dampingConstant() (GilbertDamping method)
dampingFactor() (GrimmeDFTD2 method)
(IterationControlParameters method)
(RepeatESPPartialCharges method)
dampingFactor6() (GrimmeDFTD3 method)
dampingFactor8() (GrimmeDFTD3 method)
dampingRate() (GilbertDamping method)
dampingRateTensor() (GilbertDamping method)
data() (AngularDistribution method)
(ChemicalCompositionProfile method)
(CoordinationNumber method)
(DensityProfile method)
(IonicConductivity method)
(KineticEnergyDistribution method)
(MeanSquareDisplacement method)
(NearestNeighbor method)
(NeutronScattering method)
(PartialStructureFactor method)
(QNumbers method)
(RadialDistribution method)
(SelfDiffusion method)
(TemperatureProfile method)
(VelocityAutocorrelation method)
(VelocityDistribution method)
(VoidsizeDistribution method)
(XRayScattering method)
dataCount() (IrregularTimeMeanSquareDisplacement method)
dataIndices() (IrregularTimeMeanSquareDisplacement method)
dataTag() (AlloyTrainingParameters method)
(CrystalInterfaceTrainingParameters method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
(TrainingSet method)
dataTags() (MomentTensorPotentialFittingParameters method)
DDHCustomExchangeCorrelation (class in NL.Calculators.GenericParameters.ExchangeCorrelation)
defaultDensityMeshCutoff() (AllElectronDensity class method)
defaultDielectricDependentHybridFractionVariance() (DDHCustomExchangeCorrelation method)
defaultDispersion() (CosmoRSParameters method)
defaultDtype() (MACEFittingParameters method)
defaultExactExchangeFraction() (DDHCustomExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
defaultOptimizeCell() (OptimizeGeometryParameters class method)
defaultScreeningLength() (DDHCustomExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
defectCenterConfiguration() (ChargedPointDefectConfiguration method)
DefectCluster (class in NL.Defects.PointDefects)
defectConfiguration() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(HarmonicChargedPointDefect method)
(InterfaceDefectAnalysis method)
defectConfigurationCalculator() (ChargedPointDefect method)
DefectDiffusionRates (class in NL.Defects.Migration.DefectDiffusionRates)
DefectDiffusivity (class in NL.Defects.Migration.DefectDiffusivity)
defectFuzzFactor() (MultilayerBuilder method)
defectGenerator() (DefectsParameters method)
defectList() (DefectCluster method)
(SplitInterstitial method)
DefectMigrationPaths (class in NL.Defects.Migration.DefectMigrationPaths)
defectOptimizationRetries() (EmpiricalAmorphizationMethod method)
DefectPairGenerator (class in NL.Defects.DefectPairGenerator)
defectPositions() (InterfaceDefectAnalysis method)
Defects (class in NL.Defects.Defects)
DefectsParameters (class in NL.Defects.DefectsParameters)
defectSymmetry() (ChargedPointDefect method)
(HarmonicChargedPointDefect method)
defectSymmetryData() (ChargedPointDefectConfiguration method)
defectTotalEnergy() (ChargedPointDefect method)
defectTypes() (InterfaceDefectAnalysis method)
defectVibrations() (DefectDiffusivity method)
DeformationPotential (class in NL.Analysis.DeformationPotential)
degeneracy() (MolecularEnergySpectrum method)
deleteAtoms() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
deleteBonds() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
deleteKey() (PlotModel method)
deleteParameterSet() (CosmoRSParameterSets method)
deleteSpecies() (CosmoRSSpeciesDatabase method)
delta
delta() (DeltaTest method)
deltaStatistics() (DeltaTest method)
DeltaTest (class in NL.Analysis.DeltaTest.DeltaTest)
deltaTest() (CrystalPropertyValidation method)
Dense (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyContainers)
Density (class in NL.GUI.Graphics.Plotter.PlotItems.Density)
density() (CosmoRealSpecies method)
(CosmoRSMixture method)
densityA() (KpointDensity method)
densityB() (KpointDensity method)
densityC() (KpointDensity method)
densityCheckThreshold() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
densityCutoff() (NumericalAccuracyParameters method)
DensityMatrix (class in NL.Calculators.GenericParameters.ElectrodeConstraint)
densityMatrixMethod() (AlgorithmParameters method)
densityMeshCutoff() (NumericalAccuracyParameters method)
DensityOfStates (class in NL.Analysis.DensityOfStates)
densityOfStates() (Eigenvalues method)
(ProjectedDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
densityPredictor() (AlgorithmParameters method)
(DeviceAlgorithmParameters method)
DensityProfile (class in NL.Dynamics.MolecularDynamics.Analysis.DensityProfile)
densityToNumberOfKpoints() (in module NL.Math.KpointUtilities)
dependentStudies() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
derivatives() (AllElectronDensity method)
(BlochState method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SplineInterpolation1D method)
(STM method)
(TransmissionEigenstate method)
description() (MaterialSpecifications method)
descriptorBasisSize() (ExtrapolationSelectionParameters method)
descriptorCutoff() (ExtrapolationSelectionParameters method)
detailLevel() (AttributesLabel method)
determination() (CurveFit method)
(PolynomialFit method)
determineHomoEnergy() (MolecularEnergySpectrum method)
determineHomoLumoGap() (MolecularEnergySpectrum method)
determineLumoEnergy() (MolecularEnergySpectrum method)
device() (MACEFittingParameters method)
DeviceAlgorithmParameters (class in NL.Calculators.GenericParameters.DeviceAlgorithmParameters)
deviceAlgorithmParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
deviceCalculator() (OptimizeDeviceConfiguration method)
DeviceConfiguration (class in NL.CommonConcepts.Configurations.DeviceConfiguration)
deviceConfiguration() (GrainBoundaryGenerator method)
DeviceDensityOfStates (class in NL.Analysis.DeviceDensityOfStates)
deviceFromBulk() (in module NL.CommonConcepts.Configurations.DeviceFromBulk)
DeviceHuckelCalculator (class in NL.Calculators.SemiEmpirical.HuckelCalculator.DeviceHuckelCalculator)
DeviceLCAOCalculator (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.DeviceLCAOCalculator)
DevicePerformanceProfile (class in NL.Calculators.PerformanceProfile)
DeviceSemiEmpiricalCalculator (class in NL.Calculators.SemiEmpirical.DeviceSemiEmpiricalCalculator)
deviceSetup() (FET2DSentaurusDeviceCharacteristics method)
DeviceSlaterKosterCalculator (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.DeviceSlaterKosterCalculator)
deviceStructureVariables() (FET2DSentaurusModelCalibration method)
deviceTransmissionMethod() (IVCharacteristics method)
DFTBDirectory (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.Parameters.SlaterKosterDirectory)
dftHalfEnabled() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
DFTHalfParameters (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.DFTHalfParameters)
dftHalfParameters() (BasisSet method)
(OpenMXBasisSet method)
(VirtualCrystalBasisSet method)
DiagonalizationSolver (class in NL.CommonConcepts.DensityMatrixMethods.DiagonalizationSolver)
dictionary() (CosmoRSParameters method)
dielectricConstant() (ChargedPointDefect method)
(IsotropicFiniteSizeCorrectionParameters method)
(MaterialSpecifications method)
(QuasiParticleConfigurationInteraction method)
dielectricDependentHybridFraction() (DDHCustomExchangeCorrelation method)
dielectricDependentHybridFractionVariance() (DDHCustomExchangeCorrelation method)
dielectricDependentHybridFunctional() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
dielectricDependentHybridParameters() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
dielectricDependentHybridVacuumEstimator() (DDHCustomExchangeCorrelation method)
dielectricDependentHybridVacuumExactExchangeFraction() (DDHCustomExchangeCorrelation method)
dielectricProfile() (InterfaceFiniteSizeCorrectionParameters method)
dielectricRegions() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
DielectricTensor (class in NL.Analysis.DielectricTensor)
dielectricTensor() (DielectricTensor method)
difference() (CosmoRSParameters method)
DiffractionPeak (class in NL.Dynamics.MolecularDynamics.DiffractionPeak)
diffractionPlotData() (DiffractionPeak class method)
dimension() (AdaptiveGrid method)
dimensions() (GridLayout method)
DimerConfiguration (class in NL.Dynamics.SaddleOptimization.DimerMethod)
dimerForces() (DimerConfiguration method)
dimerFromNEB() (in module NL.Dynamics.SaddleOptimization.Utilities)
directBandGap() (Bandstructure method)
(FatBandstructure method)
(PhononBandstructure method)
(ProjectedDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
direction() (SingleContour method)
directionAngles() (SurfaceProcessSimulation method)
DirectSelfEnergy (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyCalculators)
DirectSolver (class in NL.CommonConcepts.PoissonSolvers.DirectSolver)
DirichletBoundaryCondition (class in NL.CommonConcepts.PoissonSolvers.PoissonSolver)
disableStress() (OptimizeGeometryParameters method)
disableTimereversal() (MonkhorstPackGrid method)
dispersion() (CosmoRSParameters method)
DispersionD3BJ (class in tremolox.TremoloXPotentials)
DispersionD3Z (class in tremolox.TremoloXPotentials)
displacedConfigurationGeneralizedConfigurationCoordinate() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
displacedConfigurationTotalEnergy() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
displacement() (Interfaces method)
displacementStandardDeviation() (IrregularTimeMeanSquareDisplacement method)
displacementStandardError() (IrregularTimeMeanSquareDisplacement method)
displacementVariance() (IrregularTimeMeanSquareDisplacement method)
displacementVector() (AlloyLayer method)
(CrystalInterfaceTrainingParameters method)
(CrystalLayer method)
display() (GridData method)
distance (BaderCharges.BaderChargesMaximum attribute)
distanceCutoff() (MACEFittingParameters method)
distances() (CoordinationNumber method)
(EndToEndDistances method)
(HeisenbergExchange method)
(PairPotential method)
(RadialDistribution method)
distinguishableFrom() (ParticleType method)
distortions() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
distributedTraining() (MACEFittingParameters method)
DMIVectors() (HeisenbergExchange method)
dOrbitalShift() (PseudoPotentialProjectorShift method)
DoubleContour (class in NL.Calculators.GenericParameters.ContourParameters)
DoubleContourIntegralParameters() (in module NL.Calculators.GenericParameters.DoubleContourIntegralParameters)
downsample() (AllElectronDensity method)
(BlochState method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(STM method)
(TransmissionEigenstate method)
dpi() (Density method)
drainInducedBarrierLowering() (InelasticIVCharacteristics method)
(IVCharacteristics method)
drainSourceSaturationVoltage() (InelasticIVCharacteristics method)
(IVCharacteristics method)
drainSourceVoltages() (InelasticIVCharacteristics method)
(IVCharacteristics method)
DreidingAnglePotential (class in tremolox.potentials.potentials)
DreidingPotentialBuilder (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.DreidingPotentialBuilder)
dreidingType() (DreidingPotentialBuilder method)
DynamicalMatrix (class in NL.Study.DynamicalMatrix)
DynamicalMatrixParameters (class in NL.Study.DynamicalMatrixParameters)
dynamicalMatrixParameters() (BrennerCalculator method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSlaterKosterCalculator method)
(ExternalMachineLearnedFFCalculator method)
(GrueneisenCoefficient method)
(HuckelCalculator method)
(LCAOCalculator method)
(MolecularReactionPath method)
(SlaterKosterCalculator method)
(TremoloXCalculator method)
dynamicalMatrixProcessesPerTask() (AtomicChemicalPotentialList method)
(HarmonicChargedPointDefect method)
dynamicalMatrixRepetitions() (CrystalPropertyValidation method)
dynamicDielectricTensor() (ElectroOpticalTensor method)
dz() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
E
EAMfssetflPotential (class in tremolox.potentials.potentials)
EAMsetflPotential (class in tremolox.potentials.potentials)
edgeColor() (HorizontalBar method)
(HorizontalFill method)
(VerticalBar method)
(VerticalFill method)
edgeColors() (HorizontalStackedFill method)
(VerticalStackedFill method)
EEMOption (class in tremolox.potentials.coulomb)
EEMSinglePotential (class in tremolox.potentials.potentials)
EffectiveBandstructure (class in NL.Analysis.EffectiveBandstructure)
EffectiveMass (class in NL.Analysis.EffectiveMass)
effectiveMassMethod() (LocalBandstructure method)
EffectivePotential (class in NL.Analysis.EffectivePotential)
effectiveRankFraction() (AdaptiveHistoryRestart method)
Eigensolutions (class in NL.Analysis.DiagonalizationUtilities)
Eigenstate (class in NL.Analysis.Eigenstate)
eigenstatesRequireNormalization() (TwoParticleCoulombInteractionFFTMethod static method)
eigenvalue() (BlochState method)
Eigenvalues (class in NL.Analysis.Eigenvalues)
eigenvalues() (Eigensolutions method)
(Eigenvalues method)
(QuasiParticleConfigurationInteraction method)
eigenvaluesK() (DeformationPotential method)
(ElectronPhononCoupling method)
(Mobility method)
eigenvaluesKMinusQ() (DeformationPotential method)
(ElectronPhononCoupling method)
eigenvaluesKMinusQVsQ() (ElectronPhononCoupling method)
eigenvaluesKPlusQ() (DeformationPotential method)
(ElectronPhononCoupling method)
eigenvaluesKPlusQVsQ() (ElectronPhononCoupling method)
eigenvector() (MDSaddleSearch method)
eigenvectorGuess() (MDSaddleSearch method)
eigenvectors() (Eigensolutions method)
(VibrationalMode method)
elastic() (CrystalPropertyValidation method)
elasticConductance() (InelasticTransmissionSpectrum method)
ElasticConstants (class in NL.Analysis.ElasticConstants)
elasticCorrectionEnergy() (ChargedPointDefect method)
elasticCorrectionMethod() (ChargedPointDefect method)
elasticCurrent() (InelasticTransmissionSpectrum method)
elasticTransmission() (InelasticTransmissionSpectrum method)
electricField() (ElectricFieldConstraint method)
ElectricFieldConstraint (class in NL.Dynamics.Constraints.ElectricFieldConstraint)
ElectricFieldGradients (class in NL.Analysis.ElectricFieldGradients)
electrodeCalculators() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
electrodeConstraint() (DeviceAlgorithmParameters method)
electrodeConstraintLength() (DensityMatrix method)
(EquivalentBulk method)
(NeutralAtom method)
electrodeDisplacement() (SurfaceConfiguration method)
electrodeFermiLevels() (CurrentDensity method)
(DeviceDensityOfStates method)
(InelasticTransmissionSpectrum method)
(Photocurrent method)
(ProjectedLocalDensityOfStates method)
(SurfaceBandstructure method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
electrodeFermiTemperatures() (CurrentDensity method)
(DeviceDensityOfStates method)
(TransmissionSpectrum method)
electrodes() (DeviceConfiguration method)
(SurfaceConfiguration method)
electrodesDisplacement() (DeviceConfiguration method)
(SurfaceConfiguration method)
electrodesWithCalculator() (DeviceConfiguration method)
(SurfaceConfiguration method)
electrodeTemperatures() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
electrodeTotalEnergies() (GrainBoundaryScattering method)
electrodeTransmissionSpectra() (GrainBoundaryScattering method)
electrodeVoltages() (DeviceDensityOfStates method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(ProjectedLocalDensityOfStates method)
(TransmissionSpectrum method)
electronAffinity() (FET2DAtomisticParameterExtraction method)
electronBands() (DeformationPotential method)
(ElectronPhononCoupling method)
(Mobility method)
ElectronDensity (class in NL.Analysis.ElectronDensity)
ElectronDifferenceDensity (class in NL.Analysis.ElectronDifferenceDensity)
electronicDielectricTensor() (DielectricTensor method)
electronicEntropy() (IdealGasThermoChemistry method)
electronicFractionalPolarization() (Polarization method)
electronicInternalEnergy() (CalculatedChemicalPotential method)
(ReferenceChemicalPotential method)
ElectronicInverseParticipationRatio (class in NL.Analysis.ElectronicInverseParticipationRatio)
ElectronLocalizationFunction (class in NL.Analysis.ElectronLocalizationFunction)
ElectronPhononCoupling (class in NL.Analysis.ElectronPhononCoupling)
electronPhononCouplingConfigurations() (ShockleyReadHallRecombination method)
electronPhononCouplingKPoint() (ShockleyReadHallRecombination method)
electronPhononSelfEnergies() (InelasticIVCharacteristics method)
(OneShotSelfConsistentBornApproximation method)
electronTemperature() (NumericalAccuracyParameters method)
ElectroOpticalTensor (class in NL.Analysis.ElectroOpticalTensor)
electrostaticAccuracy() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
ElectrostaticDifferencePotential (class in NL.Analysis.ElectrostaticDifferencePotential)
electrostaticPairwiseCutoff() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
ElectrostaticPotential (class in NL.Analysis.ElectrostaticPotential)
electrostaticPotential() (PristineConfiguration method)
electrostaticScale() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
electrostaticSelfEnergyMethod() (InterfaceFiniteSizeCorrectionParameters method)
electrostaticSmoothingLength() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
electrostaticSpmeCutoff() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
element() (AtomicChemicalPotential method)
(BaseChemicalPotential method)
(BasisSet method)
(CalculatedChemicalPotential method)
(DFTHalfParameters method)
(HuckelBasisParameters method)
(Interstitial method)
(NormConservingPseudoPotential method)
(OpenMXBasisSet method)
(ReferenceChemicalPotential method)
(SlaterKosterOnsiteParameters method)
(SplitInterstitial method)
(Substitutional method)
(VirtualCrystalBasisSet method)
elementalSurfaceArea() (CosmoSolventSurface method)
elementPair() (PairPotential method)
elementParameters() (GrimmeDFTD2 method)
elements() (AlloySite method)
(BulkConfiguration method)
(ConfigurationDataContainer method)
(DeltaTest method)
(DensityOfStates method)
(DeviceConfiguration method)
(DeviceDensityOfStates method)
(MDTrajectory method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(PhononDensityOfStates method)
(ProjectionList method)
(SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
(SurfaceConfiguration method)
elementsWithStoichiometry() (MaterialSpecifications method)
ELPASolver (class in NL.CommonConcepts.DensityMatrixMethods.DiagonalizationSolver)
emit() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
eMparLEV() (FET2DSentaurusModelCalibration method)
eMparUEV() (FET2DSentaurusModelCalibration method)
eMperpLEV() (FET2DSentaurusModelCalibration method)
eMperpUEV() (FET2DSentaurusModelCalibration method)
EmpiricalAmorphizationMethod (class in SentaurusMaterialsWorkbench.Amorphization.AmorphousMethod)
EmtPotential (class in tremolox.potentials.potentials)
enableBlockAlgorithm() (RecursionSelfEnergy method)
enableOptimizationStopFile() (OptimizeGeometryParameters method)
enablePolarPhononSplitting() (DynamicalMatrix method)
enableScfStopFile() (IterationControlParameters method)
enableStressCorrection() (ElectricFieldConstraint method)
enableSymmetry() (ElasticConstants method)
endPoint() (TubeRegion method)
EndToEndDistances (class in NL.Applications.Polymers.Analysis.PolymerAnalysis)
energies() (ComplexBandstructure method)
(CurrentDensity method)
(DensityOfStates method)
(DeviceDensityOfStates method)
(DielectricTensor method)
(EffectiveBandstructure method)
(EffectiveMass method)
(ElectronicInverseParticipationRatio method)
(GrainBoundaryScattering method)
(InelasticIVCharacteristics method)
(InelasticTransmissionSpectrum method)
(IVCharacteristics method)
(KineticEnergyDistribution method)
(LocalBandstructure method)
(LocalDensityOfStates method)
(Mobility method)
(NudgedElasticBand method)
(OneShotSelfConsistentBornApproximation method)
(OpticalSpectrum method)
(PhononDensityOfStates method)
(PhononTransmissionSpectrum method)
(Photocurrent method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(RamanSpectrum method)
(RealSpaceSelfEnergyPDOS method)
(SecondHarmonicsGenerationSusceptibility method)
(SurfaceBandstructure method)
(TransmissionSpectrum method)
(VibrationalInverseParticipationRatio method)
energy() (CrystalPropertyValidation method)
(CrystalThermoChemistry method)
(IdealGasThermoChemistry method)
(LocalDeviceDensityOfStates method)
(SpinTransferTorque method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
energyBroadening() (Mobility method)
energyCutoff() (GWCalculator method)
(OptimizedFFTGridSampling method)
energyDependentInverseLifeTime() (ElectronPhononCoupling method)
energyDependentInverseMeanFreePath() (ElectronPhononCoupling method)
energyDifferences() (WavefunctionOverlapsAndEnergyDifferences method)
energyKey() (MACEFittingParameters method)
energyMax() (DensityOfStates method)
(PhononDensityOfStates method)
energyMaximum() (MagneticAnisotropyEnergy method)
energyMin() (DensityOfStates method)
(PhononDensityOfStates method)
energyMinimum() (MagneticAnisotropyEnergy method)
energyOnly() (NonLinearCoefficientsParameters method)
energyQ0() (Kerker method)
energyQmax() (Kerker method)
energyRange() (PartialElectronDensity method)
energyResolution() (Photocurrent method)
energyTolerance() (ElectronPhononCoupling method)
energyWeight() (MACEFittingParameters method)
energyWeights() (CurrentDensity method)
energyZero() (Bandstructure method)
(ComplexBandstructure method)
(CurrentDensity method)
(DensityOfStates method)
(DeviceDensityOfStates method)
(EffectiveBandstructure method)
(Eigenvalues method)
(ElectronicInverseParticipationRatio method)
(FatBandstructure method)
(InelasticTransmissionSpectrum method)
(LocalDensityOfStates method)
(LocalDeviceDensityOfStates method)
(Mobility method)
(MolecularEnergySpectrum method)
(OneShotSelfConsistentBornApproximation method)
(Photocurrent method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
(SurfaceBandstructure method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
energyZeroParameter() (InelasticTransmissionSpectrum method)
(IVCharacteristics method)
(LocalDeviceDensityOfStates method)
(SpinTransferTorque method)
(SurfaceBandstructure method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionSpectrum method)
enforceDifferentElectrodes() (DeviceAlgorithmParameters method)
enforceZeroInBandGap() (TransmissionSpectrum method)
enforceZeroTransmissionInBandGap() (IVCharacteristics method)
enthalpies() (NudgedElasticBand method)
enthalpy() (IdealGasThermoChemistry method)
enthalpyOfFusion() (CosmoRealSpecies method)
entropy() (AtomicChemicalPotential method)
(CalculatedChemicalPotential method)
(CrystalThermoChemistry method)
(IdealGasThermoChemistry method)
(PhononDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(ReferenceChemicalPotential method)
entry() (AlloyLayer method)
(CrystalLayer method)
entryType() (AlloyLayer class method)
(CrystalLayer class method)
equationOfState() (DeltaTest method)
equationOfStateParameters() (DeltaTest method)
equilibratedConfiguration() (PolymerEquilibration method)
equilibrationTimeSteps() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
EquilibriumContour (class in NL.CommonConcepts.Contours.Contours)
equilibriumContour() (ContourParameters method)
equilibriumMethod() (DeviceAlgorithmParameters method)
equilibriumMethods() (DevicePerformanceProfile method)
(ParallelDevicePerformanceProfile method)
EquivalentBulk (class in NL.Calculators.GenericParameters.InitialDensityTypes)
errorMeasure() (AdaptiveGrid method)
(MACEFittingParameters method)
escapeTime() (MDSaddleSearch method)
eshift() (FET2DSentaurusModelCalibration method)
EstimateBasisSetMeshCutoff() (in module NL.Calculators.DensityFunctionalTheory.LCAOCalculator.Utilities.EstimateBasisSetMeshCutoff)
EstimatePseudoPotentialMeshCutoff() (in module NL.Calculators.DensityFunctionalTheory.PseudoPotentials.EstimatePseudoPotentialMeshCutoff)
etaGas() (CosmoRSParameters method)
etaMax() (ElasticConstants method)
evaluate() (AllElectronDensity method)
(Average method)
(Bandstructure method)
(BlochState method)
(BornEffectiveCharge method)
(ChemicalPotential method)
(ComplexBandstructure method)
(CosmoRS method)
(CurrentDensity method)
(CurveFit method)
(DeformationPotential method)
(DensityOfStates method)
(DeviceDensityOfStates method)
(DielectricTensor method)
(EffectiveBandstructure method)
(EffectiveMass method)
(EffectivePotential method)
(Eigenstate method)
(Eigenvalues method)
(ElasticConstants method)
(ElectricFieldGradients method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectronPhononCoupling method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(FatBandstructure method)
(Forces method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(InelasticTransmissionSpectrum method)
(LocalBandstructure method)
(LocalDensityOfStates method)
(LocalDeviceDensityOfStates method)
(LocalStress method)
(LocalStructure method)
(Mobility method)
(MolecularEnergySpectrum method)
(PartialCharges method)
(PartialElectronDensity method)
(PhononBandstructure method)
(PhononDensityOfStates method)
(PhononTransmissionSpectrum method)
(Photocurrent method)
(PiezoelectricTensor method)
(PolynomialFit method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
(RepeatESPPartialCharges method)
(SecondHarmonicsGenerationSusceptibility method)
(ShieldingTensors method)
(SolvationEnergy method)
(SolventSurface method)
(SpinTransferTorque method)
(STM method)
(Stress method)
(SurfaceBandstructure method)
(TotalEnergy method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
(VibrationalMode method)
evaluateAnisotropicChemicalShielding() (ShieldingTensors method)
evaluateAsymmetryParameter() (ShieldingTensors method)
evaluateDielectricConstant() (OpticalSpectrum method)
evaluateImaginaryDielectricConstant() (OpticalSpectrum method)
evaluateImaginaryPolarizability() (DielectricTensor method)
(OpticalSpectrum method)
evaluateIsotropicChemicalShielding() (ShieldingTensors method)
evaluatePolarizability() (DielectricTensor method)
(OpticalSpectrum method)
evaluatePrincipalAxis() (ElectricFieldGradients method)
(ShieldingTensors method)
evaluatePrincipelAxisComponents() (ElectricFieldGradients method)
evaluateQuadrupoleCouplingConstants() (ElectricFieldGradients method)
evaluateReducedAnisotropicChemicalShielding() (ShieldingTensors method)
evaluateSkew() (ShieldingTensors method)
evaluateSpan() (ShieldingTensors method)
evaluateSTMImage() (STM method)
evaluationInterval() (MACEFittingParameters method)
EvolutionarySQS (class in NL.Applications.Alloys.SpecialQuasirandomStructure)
evolvePopulation() (CrystalStructurePrediction method)
(EvolutionarySQS method)
exactExchangeFraction() (DDHCustomExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
ExactExchangeParameters (class in NL.Calculators.GenericParameters.ExactExchangeParameters)
exactExchangeParameters() (NumericalAccuracyParameters method)
excessEnergy() (LiquidEquilibrium method)
exchange() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
ExchangeCorrelation (class in NL.Calculators.GenericParameters.ExchangeCorrelation)
exchangeCorrelation() (DeviceLCAOCalculator method)
(GrimmeDFTD3 method)
(LCAOCalculator method)
(NormConservingPseudoPotential method)
(PlaneWaveCalculator method)
exchangeCorrelationFunctional() (CustomExchangeCorrelation method)
ExchangeCorrelationPotential (class in NL.Analysis.ExchangeCorrelationPotential)
exchangeInteractionRange() (HeisenbergExchange method)
exchangeInterval() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
exchangeStiffness() (HeisenbergExchange method)
excitationOrder() (QuasiParticleConfigurationInteraction method)
excludeRingsBelowSize() (CrosslinkReaction method)
expandedConfiguration() (GrueneisenCoefficient method)
experimentName() (MACEFittingParameters method)
explicitHydrogenConfiguration() (in module NL.CommonConcepts.Configurations.UnitedAtomUtilities)
exponent() (ImageDependentPairPotential method)
exponentialMovingAverageDecay() (MACEFittingParameters method)
exportSpecies() (CosmoRSSpeciesDatabase method)
expression() (CurveFit method)
extend() (Table method)
extent() (Average method)
(Contour method)
(CurveFit method)
(Density method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(WeightedLine method)
ExternalMachineLearnedFFCalculator (class in NL.Calculators.ExternalCalculators.ExternalMachineLearnedFFCalculator)
ExternalPotential (class in NL.Analysis.ExternalPotential)
externalPotential() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
extinctionCoefficient() (DielectricTensor method)
extract() (Table method)
extractConfigurations() (CrystalInterfaceTrainingParameters method)
extractionResults() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
extrapolatedExchangeStiffness() (HeisenbergExchange method)
extrapolationGradeAlgorithm() (ActiveLearningSimulation method)
(ExtrapolationSelectionParameters method)
ExtrapolationScheme (class in NL.Study.ChargedPointDefect.ChargedPointDefectUtilities)
ExtrapolationSelectionParameters (class in NL.Dynamics.MolecularDynamics.ActiveLearningSimulation)
exxEnergyTolerance() (IterationControlParameters method)
exxGridCutoff() (NumericalAccuracyParameters method)
F
FaceCenteredCubic (class in NL.CommonConcepts.Configurations.BravaisLattice)
FaceCenteredOrthorhombic (class in NL.CommonConcepts.Configurations.BravaisLattice)
faceColor() (HorizontalBar method)
(HorizontalFill method)
(VerticalBar method)
(VerticalFill method)
faceColors() (HorizontalStackedFill method)
(VerticalStackedFill method)
fallback() (LinkedObject static method)
FastFourier2DSolver (class in NL.CommonConcepts.PoissonSolvers.FastFourier2DSolver)
FastFourierSolver (class in NL.CommonConcepts.PoissonSolvers.FastFourierSolver)
FatBandstructure (class in NL.Analysis.FatBandstructure)
fCorrelation() (CosmoRSParameters method)
FeastSolver (class in NL.CommonConcepts.DensityMatrixMethods.FeastSolver)
FENEBondPotential (class in tremolox.potentials.potentials)
FermiDirac (class in NL.Calculators.GenericParameters.OccupationMethods)
fermiFunctionPoles() (SemiCircleContour method)
fermiLevel() (Bandstructure method)
(ComplexBandstructure method)
(DensityOfStates method)
(EffectiveBandstructure method)
(Eigensolutions method)
(Eigenvalues method)
(ElectronicInverseParticipationRatio method)
(FatBandstructure method)
(InterfaceDefectAnalysis method)
(LocalDensityOfStates method)
(Mobility method)
(MolecularEnergySpectrum method)
(PristineConfiguration method)
(ProjectedDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
fermiLevelBracket() (PEXSISolver method)
fermiLinePoints() (SemiCircleContour method)
fermiShift() (Mobility method)
FermiSurface (class in NL.Analysis.FermiSurface)
fermiTemperature() (Bandstructure method)
(ComplexBandstructure method)
(EffectiveBandstructure method)
(FatBandstructure method)
(MolecularEnergySpectrum method)
FET2DAtomisticParameterExtraction (class in AddOns.FET2D.Study.FET2DAtomisticParameterExtraction)
FET2DDeviceSetupParameters (class in AddOns.FET2D.Study.FET2DDeviceSetupParameters)
FET2DSentaurusDeviceCharacteristics (class in AddOns.FET2D.Study.FET2DSentaurusDeviceCharacteristics)
FET2DSentaurusModelCalibration (class in AddOns.FET2D.Study.FET2DSentaurusModelCalibration)
fieldDirection() (ShockleyReadHallRecombinationRate method)
filename() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
fileName() (CheckpointHandler method)
filename() (DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(LinkedObject method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
fileName() (NormConservingPseudoPotential method)
filename() (OpenMXBasisSet method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
fill() (Table method)
fillingMethod() (BasisSet method)
(DFTBDirectory method)
(HotbitDirectory method)
(HuckelBasisParameters method)
(OpenMXBasisSet method)
(SlaterKosterOnsiteParameters method)
(VirtualCrystalBasisSet method)
filterByDefectGenerators() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterByDistinctConfigurations() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterByLatticeSpecies() (DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterByLatticeSpeciesAndDistinctConfigurations() (SubstitutionalGenerator method)
(VacancyGenerator method)
filterByPointDefect() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterByPositionInZSlices() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterBySimilarityInZSlices() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterBySphere() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterBySymmetryIndex() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterByZPositionInterval() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
filterMeshCutoff() (BasisSet method)
(OpenMXBasisSet method)
(VirtualCrystalBasisSet method)
finalChargeState() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
finalConfiguration() (MDSaddleSearch method)
finalDefect() (DefectDiffusivity method)
(DefectMigrationPaths method)
finalFrequencies() (DefectDiffusivity method)
finalNEB() (AutomaticNEB method)
finalPhononDOS() (DefectDiffusivity method)
finalQuantumNumber() (ShockleyReadHallRecombination method)
find() (GridLayout method)
(OverlayLayout method)
(Plot method)
findAdsorptionSites() (AdsorbedSurfaceGenerator method)
findBonds() (BulkConfiguration method)
(ContinuousRandomNetwork method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
findColumn() (Table method)
findColumns() (Table method)
findItems() (PlotModel method)
findPotentials() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
findReactiveGroupMap() (ReactionTemplate method)
findSpecies() (CosmoRSSpeciesDatabase method)
findSuperbasin() (KineticMonteCarlo method)
fineGridExtension() (NonuniformGridConjugateGradientSolver method)
FiniteBiasSpinTransferTorque (class in NL.Study.FiniteBiasSpinTransferTorque.FiniteBiasSpinTransferTorque)
finiteDifference() (DefectDiffusivity method)
finiteDifferenceMethod() (DefectDiffusivity method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(SusceptibilityDerivatives method)
finiteSizeCorrection() (ChargedPointDefectConfiguration method)
finiteSizeCorrectionParameters() (PristineConfiguration method)
FIRE (class in NL.Dynamics.Optimization.OptimizerMethod)
firstAtomTag() (HyperdynamicsBondDistortion method)
firstMomentTensor() (Mobility method)
firstNearestNeighbor() (MaterialSpecifications method)
firstProductMolecule() (MolecularReactionPath method)
fitBands() (LocalBandstructure method)
fitCell() (in module NL.CommonConcepts.Configurations.GeometryOperations.FitCell)
fitConcentrationArrheniusParameters() (ChargedPointDefectConfiguration method)
fitDeformationPotential() (DeformationPotential method)
fitnesses() (CrystalStructurePrediction method)
(EvolutionarySQS method)
fitOrder() (ElasticConstants method)
fittingParameters() (ActiveLearningSimulation method)
fittingParametersList() (MomentTensorPotentialTraining method)
fittingReport() (MomentTensorPotentialTraining method)
fixAtom() (ChargedPointDefectConfiguration method)
FixAtomConstraints (class in NL.Dynamics.Constraints.FixAtomConstraints)
FixCenterOfMass (class in NL.Dynamics.Constraints.FixCenterOfMass)
FixedSpin (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.FixedSpin)
fixedSpinDirections() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
fixedSpinEnergy() (FixedSpin method)
fixedSpinMoment() (HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
FixElectricFieldCorrection (class in NL.Dynamics.Constraints.ElectricFieldConstraint)
FixStrain (class in NL.Dynamics.Constraints.FixStrain)
flashPoint() (CosmoRealSpecies method)
flip() (PlotFrame method)
foldoutMapVector() (MonkhorstPackGrid method)
(RegularKpointGrid method)
fontSize() (AttributesLabel method)
(Framing method)
(Label method)
(Measure method)
fOrbitalShift() (PseudoPotentialProjectorShift method)
ForceBiasMonteCarlo (class in NL.Dynamics.MonteCarlo.ForceBiasMonteCarlo)
forceBiasMonteCarloEquilibration() (SurfaceProcessSimulation method)
ForceBiasMonteCarloNPTBerendsen (class in NL.Dynamics.MonteCarlo.ForceBiasMonteCarloNPTBerendsen)
ForceCappedEquilibration (class in NL.Dynamics.MolecularDynamics.ForceCappedEquilibration)
Forces (class in NL.Analysis.Forces)
forces() (ConfigurationDataContainer method)
(MDTrajectory method)
(NudgedElasticBand method)
forcesCap() (ActiveLearningSimulation method)
(MomentTensorPotentialFittingParameters method)
forcesKey() (MACEFittingParameters method)
forcesWeight() (MACEFittingParameters method)
forceTimereversal() (KpointDensity method)
(MonkhorstPackGrid method)
(RegularKpointGrid method)
forceTolerance() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
formationEnergies() (GrainBoundaryScattering method)
(InterfaceDefectAnalysis method)
formationEnergiesBulk() (GrainBoundaryScattering method)
formationEnergy() (ChargedPointDefect method)
(HarmonicChargedPointDefect method)
formationEnergyCalculator() (ChargedPointDefectConfiguration method)
(MaterialSpecifications method)
formationEntropy() (ChargedPointDefectConfiguration method)
(HarmonicChargedPointDefect method)
formationFreeEnergy() (ChargedPointDefectConfiguration method)
formationInternalEnergy() (ChargedPointDefectConfiguration method)
forwardBarrier() (HTSTEvent method)
(NudgedElasticBand method)
forwardPrefactor() (HTSTEvent method)
forwardRate() (HTSTEvent method)
foundationModelPath() (MACEFittingParameters method)
FourierAnglePotential (class in tremolox.potentials.potentials)
FourierImproperPotential (class in tremolox.potentials.potentials)
FourierTorsionPotential (class in tremolox.potentials.potentials)
fourierTransformCouplings() (HeisenbergExchange method)
fractionalCharge() (DFTHalfParameters method)
fractionalCoordinates() (AlloyConfiguration method)
(BulkConfiguration method)
(DeviceConfiguration method)
(Interstitial method)
(SplitInterstitial method)
(SurfaceConfiguration method)
fractionalCoordinatesCuts() (FragmentGenerator method)
fractionalDisplacements() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
fractionalOccupancy() (AlloySite method)
fragmentationDimensionality() (FragmentGenerator method)
FragmentCalculator (class in NL.Calculators.FragmentsMethod.FragmentCalculator)
FragmentGenerator (class in NL.Calculators.FragmentsMethod.FragmentGenerator)
fragmentGenerator() (FragmentCalculator method)
fragmentLengths() (FragmentGenerator method)
Framing (class in NL.GUI.Graphics.Plotter.PlotItems.Framing)
framing() (PlotModel method)
freeEnergy() (CrystalThermoChemistry method)
(IdealGasThermoChemistry method)
(MagneticAnisotropy method)
(PhononDensityOfStates method)
(ProjectedPhononDensityOfStates method)
freeEnergyOfFusion() (CosmoRealSolid method)
freeEnergyOfMixing() (LiquidEquilibrium method)
FreeVolume (class in NL.Applications.Polymers.Analysis.PolymerAnalysis)
freeVolumes() (FreeVolume method)
frequencies() (InfraredSpectrum method)
(SpecificHeatCapacity method)
(VibrationalDensityOfStates method)
fromConfigurations() (HTSTEvent class method)
fromData() (IrregularTimeMeanSquareDisplacement static method)
fromElement() (ParticleType static method)
fromList() (Table class method)
fromMixingRule() (SuttonChenPotential static method)
fromPoints() (GridData class method)
fromProperties() (Arrow class method)
(AttributesLabel class method)
(Average class method)
(Axis class method)
(Contour class method)
(CurveFit class method)
(Density class method)
(Framing class method)
(GridLayout class method)
(Group class method)
(HorizontalBar class method)
(HorizontalFill class method)
(HorizontalLine class method)
(HorizontalStackedFill class method)
(Label class method)
(Line class method)
(LineGroup class method)
(Measure class method)
(MultiLineResampler class method)
(OverlayLayout class method)
(PlotFrame class method)
(PlotModel class method)
(PolynomialFit class method)
(RollingAverage class method)
(Scatter class method)
(TransformedLine class method)
(VerticalBar class method)
(VerticalFill class method)
(VerticalLine class method)
(VerticalStackedFill class method)
(WeightedLine class method)
fromSequence() (GridData class method)
frozenDegreesOfFreedom() (BondConstraint method)
(BravaisLatticeConstraint method)
(ElectricFieldConstraint method)
(FixAtomConstraints method)
(FixCenterOfMass method)
(FixStrain method)
(PositionRestraint method)
(RigidBody method)
(SpaceGroupConstraint method)
FullDiagonalizationSolver (class in NL.Analysis.BandUtilities)
fullSystemCalculator() (FragmentCalculator method)
functionValues() (AdaptiveGrid method)
(NumericalOrbital method)
fuzzFactor() (FragmentGenerator method)
(HyperdynamicsBondDistortion method)
(MolecularReactionPath method)
G
gasEnergy() (CosmoRealSpecies method)
(SolvationEnergy method)
GasSolubility (class in NL.Calculators.CosmoRS.GasSolubility)
gasSolutes() (GasSolubility method)
gateMaterialName() (FET2DDeviceSetupParameters method)
GatePotentialAlignment (class in NL.Study.IVCharacteristicsUtilities)
gatePotentialAlignment() (InelasticIVCharacteristics method)
(IVCharacteristics method)
gateReferencePotential() (InelasticIVCharacteristics method)
(IVCharacteristics method)
gateRegions() (InelasticIVCharacteristics method)
(IVCharacteristics method)
gateSourceVoltages() (InelasticIVCharacteristics method)
(IVCharacteristics method)
gateType() (FET2DDeviceSetupParameters method)
GaussianAnglePotential (class in tremolox.potentials.potentials)
gaussianCenters() (CollectiveVariableHyperdynamics method)
gaussianFrequency() (CollectiveVariableHyperdynamics method)
gaussianHeight() (CollectiveVariableHyperdynamics method)
gaussianHeights() (CollectiveVariableHyperdynamics method)
gaussianLimit() (CollectiveVariableHyperdynamics method)
gaussianPosition() (InterfaceFiniteSizeCorrectionParameters method)
GaussianProcessNEBParameters (class in NL.Dynamics.GaussianProcessNEBParameters)
GaussianSmearing (class in NL.Calculators.GenericParameters.OccupationMethods)
gaussianSpectrum() (DensityOfStates method)
(PhononDensityOfStates method)
gaussianWidth() (CollectiveVariableHyperdynamics method)
(InterfaceFiniteSizeCorrectionParameters method)
(IsotropicFiniteSizeCorrectionParameters method)
(ModelChargeCorrection method)
gaussianWidths() (CollectiveVariableHyperdynamics method)
GaussPotential (class in tremolox.potentials.potentials)
gcal() (FET2DSentaurusModelCalibration method)
General1Potential (class in tremolox.potentials.potentials)
General2Potential (class in tremolox.potentials.potentials)
General3Potential (class in tremolox.potentials.potentials)
generalizedConfigurationCoordinateDelta() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
GeneralizedDavidsonSolver (class in NL.Calculators.DensityFunctionalTheory.PlaneWaveCalculator.IterativeEigensolvers.GeneralizedDavidsonSolver)
GeneralStiwe2Potential (class in tremolox.potentials.potentials)
generate() (ProjectionGenerator method)
generateAdsorbedSurface() (AdsorbedSurfaceGenerator method)
generateBulkConfigurations() (MolecularConfigurationsParameters method)
generateDefectConfiguration() (DefectCluster method)
(Interstitial method)
(SplitInterstitial method)
(Substitutional method)
(Vacancy method)
generateDefectMigrationPairs() (Defects method)
generateDefectsConfigurations() (in module NL.Defects.DefectsStore)
generateEndpoints() (DefectMigrationPaths method)
generateEnergyDependentInverseLifeTime() (Mobility method)
generateEnergyDependentInverseMeanFreePath() (Mobility method)
generateEnergyDependentInverseRelaxationTime() (Mobility method)
generateFrom() (ParticleIdentifier static method)
generateFromD4() (EEMSinglePotential static method)
generateHalfHeuslerAlloy() (in module NL.CommonConcepts.Configurations.Builders.HeuslerAlloy.HeuslerAlloyGenerator)
generateHeuslerAlloy() (in module NL.CommonConcepts.Configurations.Builders.HeuslerAlloy.HeuslerAlloyGenerator)
generateImages() (NudgedElasticBand method)
generateInitialPopulation() (in module NL.Dynamics.CrystalStructurePrediction.ConfigurationTools)
generateNEBs() (DefectMigrationPaths method)
generateRingConfigurations() (in module NL.Defects.Migration.RingMigration)
generateScript() (ParallelDevicePerformanceProfile method)
generateShifts() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
genericAlloy() (in module NL.CommonConcepts.Configurations.Builders.GenericAlloy.GenericAlloyGenerator)
geometryConverged() (ChargedPointDefectConfiguration method)
getAllParameterNames() (Angle1Potential class method)
(AngleCorrection6Potential class method)
(BuckinghamPotential class method)
(COMB3FieldCorrection class method)
(COMB3PairPotential class method)
(COMB3Particle class method)
(COMBCoulombOption class method)
(COMBMixitPotential class method)
(COMBOptimizationOption class method)
(COMBPairPotential class method)
(COMBParticle class method)
(COMBPointWiseCoulomb class method)
(COMBSelfEnergyCorrection class method)
(COMBSelfEnergyCorrectionShan class method)
(COMBSMCoulomb class method)
(COMBTriplePotential class method)
(ConstantPotential class method)
(CoreShellHarmonicPotential class method)
(CoreShellMorsePotential class method)
(CoreShellOptimizationOption class method)
(CosineAnglePotential class method)
(CosinePowerTorsionPotential class method)
(CosineTorsionPotential class method)
(CoulombDebye class method)
(CoulombDSF class method)
(CoulombErf class method)
(CoulombERFCPotential class method)
(CoulombErfDSF class method)
(CoulombEwald class method)
(CoulombN2 class method)
(CoulombN2Spline class method)
(CoulombOption class method)
(CoulombQTaperPotential class method)
(CoulombReaxFF class method)
(CoulombScale14Option class method)
(CoulombSolver class method)
(CoulombSPME class method)
(D3Potential class method)
(D4Potential class method)
(DampedDispersionPotential class method)
(DreidingAnglePotential class method)
(EAMfssetflPotential class method)
(EAMsetflPotential class method)
(EEMOption class method)
(EEMSinglePotential class method)
(EmtPotential class method)
(FENEBondPotential class method)
(FourierAnglePotential class method)
(FourierImproperPotential class method)
(FourierTorsionPotential class method)
(GaussianAnglePotential class method)
(GaussPotential class method)
(General1Potential class method)
(General2Potential class method)
(General3Potential class method)
(GeneralStiwe2Potential class method)
(HarmonicAnglePotential class method)
(HarmonicBondPotential class method)
(HarmonicCosineAnglePotential class method)
(HarmonicUreyBradleyAnglePotential class method)
(ImproperCosineTorsionPotential class method)
(ImproperTorsionPotential class method)
(LennardJonesMNPotential class method)
(LennardJonesPotential class method)
(LennardJonesShiftPotential class method)
(LennardJonesSpline2Potential class method)
(LennardJonesSplinePotential class method)
(MaddenDispersivePotential class method)
(MaddenEwaldOption class method)
(MaddenOptimizationOption class method)
(MaddenParticle class method)
(MaddenPolarizationDampingPotential class method)
(MaddenRepulsivePotential class method)
(MeamElementPotential class method)
(MeamGlobalOption class method)
(MeamPairPotential class method)
(MeamScreeningPotential class method)
(ModifiedStiwe2Potential class method)
(ModifiedStiwe3Potential class method)
(MolierePotential class method)
(MorseBondPotential class method)
(MorsePotential class method)
(MTPPotential class method)
(ParticleType class method)
(QuantumATKMTPPotential class method)
(ReaxFFPotential class method)
(Repulsive12Potential class method)
(RSL2Potential class method)
(Stiwe2Potential class method)
(Stiwe3Potential class method)
(SuttonChenPotential class method)
(TabulatedBondPotential class method)
(TaperedAnglePotential class method)
(TersoffBrennerBOPairPotential class method)
(TersoffBrennerCorrectionPotential class method)
(TersoffBrennerCorrectionPotential2 class method)
(TersoffBrennerMolierePotential class method)
(TersoffBrennerPairPotential class method)
(TersoffBrennerPairPotential2 class method)
(TersoffBrennerPairPotential3 class method)
(TersoffBrennerSplinePotential class method)
(TersoffBrennerTorsionCorrectionPotential class method)
(TersoffBrennerTriplePotential class method)
(TersoffBrennerTriplePotential2 class method)
(TersoffBrennerTriplePotential3 class method)
(TersoffBrennerTriplePotential4 class method)
(TersoffBrennerTriplePotential5 class method)
(TersoffDiag2Potential class method)
(TersoffDiagPotential class method)
(TersoffMixitPotential class method)
(TersoffSingleTypePotential class method)
(TersoffTriplePotential class method)
(TersoffZBLPotential class method)
(TorchXPotential class method)
(TosiFumiPotential class method)
(UserDefinedTabulatedPotential class method)
(VessalPotential class method)
(VFFBondBendingPotential class method)
(VFFBondBendingStretchingPotential class method)
(VFFBondStretchingPotential class method)
(VFFCoplanarBondBendingPotential class method)
(VFFCrossBondStretchingPotential class method)
(VFFModifiedBondBendingPotential1 class method)
(VFFModifiedBondBendingStretchingPotential1 class method)
(VFFModifiedCoplanarBondBendingPotential1 class method)
(VFFModifiedCrossBondStretchingPotential1 class method)
(ZBLPotential class method)
(ZBLStiwePotential class method)
getAllParameters() (Angle1Potential method)
(AngleCorrection6Potential method)
(BuckinghamPotential method)
(COMB3FieldCorrection method)
(COMB3PairPotential method)
(COMB3Particle method)
(COMBCoulombOption method)
(COMBMixitPotential method)
(COMBOptimizationOption method)
(COMBPairPotential method)
(COMBParticle method)
(COMBPointWiseCoulomb method)
(COMBSelfEnergyCorrection method)
(COMBSelfEnergyCorrectionShan method)
(COMBSMCoulomb method)
(COMBTriplePotential method)
(ConstantPotential method)
(CoreShellHarmonicPotential method)
(CoreShellMorsePotential method)
(CoreShellOptimizationOption method)
(CosineAnglePotential method)
(CosinePowerTorsionPotential method)
(CosineTorsionPotential method)
(CoulombDebye method)
(CoulombDSF method)
(CoulombErf method)
(CoulombERFCPotential method)
(CoulombErfDSF method)
(CoulombEwald method)
(CoulombN2 method)
(CoulombN2Spline method)
(CoulombOption method)
(CoulombQTaperPotential method)
(CoulombReaxFF method)
(CoulombScale14Option method)
(CoulombSolver method)
(CoulombSPME method)
(D3Potential method)
(D4Potential method)
(DampedDispersionPotential method)
(DreidingAnglePotential method)
(EAMfssetflPotential method)
(EAMsetflPotential method)
(EEMOption method)
(EEMSinglePotential method)
(EmtPotential method)
(FENEBondPotential method)
(FourierAnglePotential method)
(FourierImproperPotential method)
(FourierTorsionPotential method)
(GaussianAnglePotential method)
(GaussPotential method)
(General1Potential method)
(General2Potential method)
(General3Potential method)
(GeneralStiwe2Potential method)
(HarmonicAnglePotential method)
(HarmonicBondPotential method)
(HarmonicCosineAnglePotential method)
(HarmonicUreyBradleyAnglePotential method)
(ImproperCosineTorsionPotential method)
(ImproperTorsionPotential method)
(LennardJonesMNPotential method)
(LennardJonesPotential method)
(LennardJonesShiftPotential method)
(LennardJonesSpline2Potential method)
(LennardJonesSplinePotential method)
(MaddenDispersivePotential method)
(MaddenEwaldOption method)
(MaddenOptimizationOption method)
(MaddenParticle method)
(MaddenPolarizationDampingPotential method)
(MaddenRepulsivePotential method)
(MeamElementPotential method)
(MeamGlobalOption method)
(MeamPairPotential method)
(MeamScreeningPotential method)
(ModifiedStiwe2Potential method)
(ModifiedStiwe3Potential method)
(MolierePotential method)
(MorseBondPotential method)
(MorsePotential method)
(MTPPotential method)
(ParticleType method)
(QuantumATKMTPPotential method)
(ReaxFFPotential method)
(Repulsive12Potential method)
(RSL2Potential method)
(Stiwe2Potential method)
(Stiwe3Potential method)
(SuttonChenPotential method)
(TabulatedBondPotential method)
(TaperedAnglePotential method)
(TersoffBrennerBOPairPotential method)
(TersoffBrennerCorrectionPotential method)
(TersoffBrennerCorrectionPotential2 method)
(TersoffBrennerMolierePotential method)
(TersoffBrennerPairPotential method)
(TersoffBrennerPairPotential2 method)
(TersoffBrennerPairPotential3 method)
(TersoffBrennerSplinePotential method)
(TersoffBrennerTorsionCorrectionPotential method)
(TersoffBrennerTriplePotential method)
(TersoffBrennerTriplePotential2 method)
(TersoffBrennerTriplePotential3 method)
(TersoffBrennerTriplePotential4 method)
(TersoffBrennerTriplePotential5 method)
(TersoffDiag2Potential method)
(TersoffDiagPotential method)
(TersoffMixitPotential method)
(TersoffSingleTypePotential method)
(TersoffTriplePotential method)
(TersoffZBLPotential method)
(TorchXPotential method)
(TosiFumiPotential method)
(UserDefinedTabulatedPotential method)
(VessalPotential method)
(VFFBondBendingPotential method)
(VFFBondBendingStretchingPotential method)
(VFFBondStretchingPotential method)
(VFFCoplanarBondBendingPotential method)
(VFFCrossBondStretchingPotential method)
(VFFModifiedBondBendingPotential1 method)
(VFFModifiedBondBendingStretchingPotential1 method)
(VFFModifiedCoplanarBondBendingPotential1 method)
(VFFModifiedCrossBondStretchingPotential1 method)
(ZBLPotential method)
(ZBLStiwePotential method)
getComponent() (SpinTransferTorque method)
getCoulombSolver() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
getDefaults() (Angle1Potential static method)
(AngleCorrection6Potential static method)
(BuckinghamPotential static method)
(COMB3FieldCorrection static method)
(COMB3PairPotential static method)
(COMB3Particle static method)
(COMBCoulombOption static method)
(COMBMixitPotential static method)
(COMBOptimizationOption static method)
(COMBPairPotential static method)
(COMBParticle static method)
(COMBPointWiseCoulomb static method)
(COMBSelfEnergyCorrection static method)
(COMBSelfEnergyCorrectionShan static method)
(COMBSMCoulomb static method)
(COMBTriplePotential static method)
(ConstantPotential static method)
(CoreShellHarmonicPotential static method)
(CoreShellMorsePotential static method)
(CoreShellOptimizationOption static method)
(CosineAnglePotential static method)
(CosinePowerTorsionPotential static method)
(CosineTorsionPotential static method)
(CoulombDebye static method)
(CoulombDSF static method)
(CoulombErf static method)
(CoulombERFCPotential static method)
(CoulombErfDSF static method)
(CoulombEwald static method)
(CoulombN2 static method)
(CoulombN2Spline static method)
(CoulombOption static method)
(CoulombQTaperPotential static method)
(CoulombReaxFF static method)
(CoulombScale14Option static method)
(CoulombSolver static method)
(CoulombSPME static method)
(D3Potential static method)
(D4Potential static method)
(DampedDispersionPotential static method)
(DreidingAnglePotential static method)
(EAMfssetflPotential static method)
(EAMsetflPotential static method)
(EEMOption static method)
(EEMSinglePotential static method)
(EmtPotential static method)
(FENEBondPotential static method)
(FourierAnglePotential static method)
(FourierImproperPotential static method)
(FourierTorsionPotential static method)
(GaussianAnglePotential static method)
(GaussPotential static method)
(General1Potential static method)
(General2Potential static method)
(General3Potential static method)
(GeneralStiwe2Potential static method)
(HarmonicAnglePotential static method)
(HarmonicBondPotential static method)
(HarmonicCosineAnglePotential static method)
(HarmonicUreyBradleyAnglePotential static method)
(ImproperCosineTorsionPotential static method)
(ImproperTorsionPotential static method)
(LennardJonesMNPotential static method)
(LennardJonesPotential static method)
(LennardJonesShiftPotential static method)
(LennardJonesSpline2Potential static method)
(LennardJonesSplinePotential static method)
(MaddenDispersivePotential static method)
(MaddenEwaldOption static method)
(MaddenOptimizationOption static method)
(MaddenParticle static method)
(MaddenPolarizationDampingPotential static method)
(MaddenRepulsivePotential static method)
(MeamElementPotential static method)
(MeamGlobalOption static method)
(MeamPairPotential static method)
(MeamScreeningPotential static method)
(ModifiedStiwe2Potential static method)
(ModifiedStiwe3Potential static method)
(MolierePotential static method)
(MorseBondPotential static method)
(MorsePotential static method)
(MTPPotential static method)
(ParticleType static method)
(QuantumATKMTPPotential static method)
(ReaxFFPotential static method)
(Repulsive12Potential static method)
(RSL2Potential static method)
(Stiwe2Potential static method)
(Stiwe3Potential static method)
(SuttonChenPotential static method)
(TabulatedBondPotential static method)
(TaperedAnglePotential static method)
(TersoffBrennerBOPairPotential static method)
(TersoffBrennerCorrectionPotential static method)
(TersoffBrennerCorrectionPotential2 static method)
(TersoffBrennerMolierePotential static method)
(TersoffBrennerPairPotential static method)
(TersoffBrennerPairPotential2 static method)
(TersoffBrennerPairPotential3 static method)
(TersoffBrennerSplinePotential static method)
(TersoffBrennerTorsionCorrectionPotential static method)
(TersoffBrennerTriplePotential static method)
(TersoffBrennerTriplePotential2 static method)
(TersoffBrennerTriplePotential3 static method)
(TersoffBrennerTriplePotential4 static method)
(TersoffBrennerTriplePotential5 static method)
(TersoffDiag2Potential static method)
(TersoffDiagPotential static method)
(TersoffMixitPotential static method)
(TersoffSingleTypePotential static method)
(TersoffTriplePotential static method)
(TersoffZBLPotential static method)
(TorchXPotential static method)
(TosiFumiPotential static method)
(UserDefinedTabulatedPotential static method)
(VessalPotential static method)
(VFFBondBendingPotential static method)
(VFFBondBendingStretchingPotential static method)
(VFFBondStretchingPotential static method)
(VFFCoplanarBondBendingPotential static method)
(VFFCrossBondStretchingPotential static method)
(VFFModifiedBondBendingPotential1 static method)
(VFFModifiedBondBendingStretchingPotential1 static method)
(VFFModifiedCoplanarBondBendingPotential1 static method)
(VFFModifiedCrossBondStretchingPotential1 static method)
(ZBLPotential static method)
(ZBLStiwePotential static method)
getGPUDevices() (TremoloXCalculator static method)
getMagnitude() (HypersphereDirection method)
(RandomDirection method)
getNextDirection() (HypersphereDirection method)
(RandomDirection method)
getOptions() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
getParameter() (Angle1Potential method)
(AngleCorrection6Potential method)
(BuckinghamPotential method)
(COMB3FieldCorrection method)
(COMB3PairPotential method)
(COMB3Particle method)
(COMBCoulombOption method)
(COMBMixitPotential method)
(COMBOptimizationOption method)
(COMBPairPotential method)
(COMBParticle method)
(COMBPointWiseCoulomb method)
(COMBSelfEnergyCorrection method)
(COMBSelfEnergyCorrectionShan method)
(COMBSMCoulomb method)
(COMBTriplePotential method)
(ConstantPotential method)
(CoreShellHarmonicPotential method)
(CoreShellMorsePotential method)
(CoreShellOptimizationOption method)
(CosineAnglePotential method)
(CosinePowerTorsionPotential method)
(CosineTorsionPotential method)
(CoulombDebye method)
(CoulombDSF method)
(CoulombErf method)
(CoulombERFCPotential method)
(CoulombErfDSF method)
(CoulombEwald method)
(CoulombN2 method)
(CoulombN2Spline method)
(CoulombOption method)
(CoulombQTaperPotential method)
(CoulombReaxFF method)
(CoulombScale14Option method)
(CoulombSolver method)
(CoulombSPME method)
(D3Potential method)
(D4Potential method)
(DampedDispersionPotential method)
(DreidingAnglePotential method)
(EAMfssetflPotential method)
(EAMsetflPotential method)
(EEMOption method)
(EEMSinglePotential method)
(EmtPotential method)
(FENEBondPotential method)
(FourierAnglePotential method)
(FourierImproperPotential method)
(FourierTorsionPotential method)
(GaussianAnglePotential method)
(GaussPotential method)
(General1Potential method)
(General2Potential method)
(General3Potential method)
(GeneralStiwe2Potential method)
(HarmonicAnglePotential method)
(HarmonicBondPotential method)
(HarmonicCosineAnglePotential method)
(HarmonicUreyBradleyAnglePotential method)
(ImproperCosineTorsionPotential method)
(ImproperTorsionPotential method)
(LennardJonesMNPotential method)
(LennardJonesPotential method)
(LennardJonesShiftPotential method)
(LennardJonesSpline2Potential method)
(LennardJonesSplinePotential method)
(MaddenDispersivePotential method)
(MaddenEwaldOption method)
(MaddenOptimizationOption method)
(MaddenParticle method)
(MaddenPolarizationDampingPotential method)
(MaddenRepulsivePotential method)
(MeamElementPotential method)
(MeamGlobalOption method)
(MeamPairPotential method)
(MeamScreeningPotential method)
(ModifiedStiwe2Potential method)
(ModifiedStiwe3Potential method)
(MolierePotential method)
(MorseBondPotential method)
(MorsePotential method)
(MTPPotential method)
(ParticleType method)
(QuantumATKMTPPotential method)
(ReaxFFPotential method)
(Repulsive12Potential method)
(RSL2Potential method)
(Stiwe2Potential method)
(Stiwe3Potential method)
(SuttonChenPotential method)
(TabulatedBondPotential method)
(TaperedAnglePotential method)
(TersoffBrennerBOPairPotential method)
(TersoffBrennerCorrectionPotential method)
(TersoffBrennerCorrectionPotential2 method)
(TersoffBrennerMolierePotential method)
(TersoffBrennerPairPotential method)
(TersoffBrennerPairPotential2 method)
(TersoffBrennerPairPotential3 method)
(TersoffBrennerSplinePotential method)
(TersoffBrennerTorsionCorrectionPotential method)
(TersoffBrennerTriplePotential method)
(TersoffBrennerTriplePotential2 method)
(TersoffBrennerTriplePotential3 method)
(TersoffBrennerTriplePotential4 method)
(TersoffBrennerTriplePotential5 method)
(TersoffDiag2Potential method)
(TersoffDiagPotential method)
(TersoffMixitPotential method)
(TersoffSingleTypePotential method)
(TersoffTriplePotential method)
(TersoffZBLPotential method)
(TorchXPotential method)
(TosiFumiPotential method)
(UserDefinedTabulatedPotential method)
(VessalPotential method)
(VFFBondBendingPotential method)
(VFFBondBendingStretchingPotential method)
(VFFBondStretchingPotential method)
(VFFCoplanarBondBendingPotential method)
(VFFCrossBondStretchingPotential method)
(VFFModifiedBondBendingPotential1 method)
(VFFModifiedBondBendingStretchingPotential1 method)
(VFFModifiedCoplanarBondBendingPotential1 method)
(VFFModifiedCrossBondStretchingPotential1 method)
(ZBLPotential method)
(ZBLStiwePotential method)
getParameterByIndex() (ReaxFFPotential method)
getParticleIdentifier() (ParticleType method)
getParticleType() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
getParticleTypes() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
getPotentials() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
getSaddleConfiguration() (MarkovChain method)
getSaddleEnergy() (MarkovChain method)
getState() (MarkovChain method)
getStateConfidence() (MarkovChain method)
getStateConfiguration() (MarkovChain method)
getStateEnergy() (MarkovChain method)
getStateEvents() (MarkovChain method)
getStates() (MarkovChain method)
getStateTime() (MarkovChain method)
getSymbol() (ParticleIdentifier method)
getTags() (ParticleIdentifier method)
getTransitionCount() (KineticMonteCarlo method)
getTremoloSymbol() (ParticleIdentifier method)
(ParticleType method)
getUsedTags() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
ghostAtoms() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
GilbertDamping (class in NL.Analysis.GilbertDamping)
globalAcceleration() (ParticleSwarmOptimizationParameters method)
globalCut() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
globalExponent() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
globalScaleFactor() (GrimmeDFTD2 method)
globalScaleFactor6() (GrimmeDFTD3 method)
globalScaleFactor8() (GrimmeDFTD3 method)
gOrbitalShift() (PseudoPotentialProjectorShift method)
gpuAcceleration() (NonuniformGridConjugateGradientSolver method)
(ParallelConjugateGradientSolver method)
gradientClippingThreshold() (MACEFittingParameters method)
GrainBoundaryGenerator (class in NL.CommonConcepts.Configurations.Builders.GrainBoundaries.GrainBoundaryGenerator)
grainBoundaryGenerators() (GrainBoundaryScattering method)
GrainBoundaryScattering (class in SentaurusMaterialsWorkbench.GrainBoundaryScattering.GrainBoundaryScattering)
gramSchmidtOrthonormalization() (BasisSet method)
(VirtualCrystalBasisSet method)
graph() (DefectDiffusionRates method)
GreensFunction (class in NL.Calculators.GenericParameters.DeviceAlgorithms)
Grid
grid() (GridData method)
gridCoordinate() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
GridData (class in NL.Analysis.GridData)
gridDensity() (CrystalInterfaceTrainingParameters method)
GridLayout (class in NL.GUI.Graphics.Plotter.Layouts.GridLayout)
gridMeshCutoff() (NumericalAccuracyParameters method)
GridSampling (class in NL.Math.RealSpace.GridSampling)
gridSpacing() (CosmoSolvationParameters method)
GridValues (class in NL.Analysis.GridValues)
gridValues() (in module NL.Analysis.GridValues)
GrimmeDFTD2 (class in NL.Calculators.GenericParameters.GrimmeDFTD2)
GrimmeDFTD3 (class in NL.Calculators.GenericParameters.GrimmeDFTD3)
groundStateCalculator() (GWCalculator method)
Group (class in NL.GUI.Graphics.Plotter.PlotItems.Group)
groupDistance() (InterstitialGenerator method)
groupIndices() (RepeatESPPartialCharges method)
GrueneisenCoefficient (class in NL.Study.GrueneisenCoefficient)
grueneisenCoefficient() (GrueneisenCoefficient method)
GWCalculator (class in NL.Calculators.MBPTCalculators.GWCalculator)
H
h() (MillerIndices method)
halfShellL() (DFTHalfParameters method)
halfShellN() (DFTHalfParameters method)
HalgrenLipscomb (class in NL.Dynamics.Optimization.InterpolationAlgorithms)
hallCoefficientTensor() (Mobility method)
hallConductivityTensor() (Mobility method)
HamiltonianDerivatives (class in NL.Study.HamiltonianDerivatives)
hamiltonianDerivativesConstraints() (ElectronPhononCoupling method)
hamiltonianDerivativesParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(SlaterKosterCalculator method)
hamiltonianParametrization() (DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
HarmonicAnglePotential (class in tremolox.potentials.potentials)
HarmonicBondPotential (class in tremolox.potentials.potentials)
HarmonicChargedPointDefect (class in NL.Study.ChargedPointDefect.HarmonicChargedPointDefect.HarmonicChargedPointDefect)
HarmonicCosineAnglePotential (class in tremolox.potentials.potentials)
HarmonicUreyBradleyAnglePotential (class in tremolox.potentials.potentials)
HartreeDifferencePotential (class in NL.Analysis.HartreeDifferencePotential)
HartreePotential (class in NL.Analysis.HartreePotential)
hasDiffusivity() (DefectDiffusionRates method)
hasMeasurementHooks() (HookFunctions method)
hasPostStepHooks() (HookFunctions method)
hasPreStepHooks() (HookFunctions method)
hasTightBarrier() (MolecularReactionPath method)
hasVibrations() (DefectDiffusionRates method)
hBondCutoff() (DreidingPotentialBuilder method)
hBondScale() (DreidingPotentialBuilder method)
headStyle() (Arrow method)
headTailFlipProbability() (PolymerSequence method)
heatCurrent() (NonEquilibriumHeatExchange method)
heatingRate() (ContinuousRandomNetwork method)
heatSink() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
heatSource() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
HeisenbergExchange (class in NL.Analysis.HeisenbergExchange)
henryConstantCP() (GasSolubility method)
henryVolatilityPX() (GasSolubility method)
hermiteSpline() (NudgedElasticBand method)
Hexagonal (class in NL.CommonConcepts.Configurations.BravaisLattice)
hillFormula() (MoleculeConfiguration method)
histogram() (HorizontalBar method)
(VerticalBar method)
historyStorage() (PulayMixer method)
hkl() (MillerIndices method)
hKMGConfiguration() (Interfaces static method)
HookFunctions (class in NL.Dynamics.MolecularDynamics.HookFunctions)
HorizontalBar (class in NL.GUI.Graphics.Plotter.PlotItems.Bars)
HorizontalFill (class in NL.GUI.Graphics.Plotter.PlotItems.FillAreas)
HorizontalLine (class in NL.GUI.Graphics.Plotter.PlotItems.Lines)
HorizontalStackedFill (class in NL.GUI.Graphics.Plotter.PlotItems.FillAreas)
hostConfiguration() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
HotbitDirectory (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.Parameters.SlaterKosterDirectory)
hoverDetails() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
HSECustomExchangeCorrelation (class in NL.Calculators.GenericParameters.ExchangeCorrelation)
HTSTEvent (class in NL.Analysis.HTSTEvent)
HTSTParameters (class in NL.Analysis.HTSTEvent)
htstRate() (HTSTEvent static method)
huangRhysFactor() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
hubbardTerm() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
hubbardU() (BasisSet method)
(OpenMXBasisSet method)
(VirtualCrystalBasisSet method)
HuckelBasisParameters (class in NL.Calculators.SemiEmpirical.HuckelCalculator.Parameters.HuckelBasisParameters)
HuckelCalculator (class in NL.Calculators.SemiEmpirical.HuckelCalculator.HuckelCalculator)
HuckelHamiltonianParametrization (class in NL.Calculators.SemiEmpirical.HuckelCalculator.HuckelHamiltonianParametrization)
HybridMonteCarlo() (in module NL.Dynamics.MonteCarlo.HybridMonteCarlo)
hydrogenBondAcceptors() (CosmoRSParameters method)
hydrogenBondDonors() (CosmoRSParameters method)
hydrogenBondTemperature() (CosmoRSParameters method)
hydrogenGridDensity() (CosmoSolvationParameters method)
HydrogenOrbital (class in NL.Calculators.AtomicOrbitals.HydrogenOrbital)
HyperdynamicsBondDistortion (class in NL.Dynamics.MolecularDynamics.HyperdynamicsBondDistortion)
HyperdynamicsPositionDistortion (class in NL.Dynamics.MolecularDynamics.HyperdynamicsPositionDistortion)
HypersphereDirection (class in NL.Dynamics.SaddleOptimization.DirectionGenerators)
HysteresisLoop (class in NL.SpinDynamics.SpinDynamicsAnalysis)
I
IdealGasThermoChemistry (class in NL.Analysis.IdealGasThermoChemistry)
idvd_0() (FET2DSentaurusDeviceCharacteristics method)
idvd_1() (FET2DSentaurusDeviceCharacteristics method)
idvd_2() (FET2DSentaurusDeviceCharacteristics method)
idvd_3() (FET2DSentaurusDeviceCharacteristics method)
idvg() (FET2DSentaurusDeviceCharacteristics method)
idvgVariables() (FET2DSentaurusDeviceCharacteristics method)
ignoredConfigurations() (MomentTensorPotentialTraining method)
ignoreMissingTypes() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
ignoreNonConvergedConfigurations() (MomentTensorPotentialTraining method)
image() (ConfigurationDataContainer method)
(MDTrajectory method)
(NudgedElasticBand method)
(Trajectory method)
imageConstraints() (Trajectory method)
ImageDependentPairPotential (class in NL.Dynamics.Optimization.InterpolationAlgorithms)
imageDistance() (NudgedElasticBand method)
imageEnergy() (ConfigurationDataContainer method)
(Trajectory method)
imageForces() (ConfigurationDataContainer method)
(Trajectory method)
imageOptimizerMethod() (Trajectory method)
images() (ConfigurationDataContainer method)
(NudgedElasticBand method)
(Trajectory method)
imageStress() (ConfigurationDataContainer method)
(Trajectory method)
ImageStressCorrection (class in NL.Study.ChargedPointDefect.ChargedPointDefectUtilities)
imaginaryDielectricTensor() (DielectricTensor method)
imaginaryElectronicDielectricTensor() (DielectricTensor method)
imaginaryIonicDielectricTensor() (DielectricTensor method)
imaginaryRefractiveIndex() (ElectroOpticalTensor method)
imaginaryStaticDielectricTensor() (DielectricTensor method)
imaginarySusceptibility() (DielectricTensor method)
(OpticalSpectrum method)
importSpecies() (CosmoRSSpeciesDatabase method)
ImproperCosineTorsionPotential (class in tremolox.potentials.potentials)
improperDihedralIndices() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
ImproperTorsionPotential (class in tremolox.potentials.potentials)
incidentAngles() (SurfaceProcessSimulation method)
includeAll() (ProjectionList method)
includeBondAngles() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
includeBondStretching() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
includeElectrostatic() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
includeGammaPoint() (GWCalculator method)
includeHBonds() (DreidingPotentialBuilder method)
includeInversions() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
includeLennardJones() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
includeThreeBodyTerm() (GrimmeDFTD3 method)
includeTorsions() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
includeVibrations() (CalculatedChemicalPotential method)
(PristineConfiguration method)
incrementObservationCount() (MarkovChain method)
index() (BaderCharges.BaderChargesMaximum method)
(NamedPointDefect method)
indices() (BaseDefectGenerator method)
(BulkConfiguration method)
(DefectPairGenerator method)
(DeviceConfiguration method)
(InterstitialGenerator method)
(MoleculeConfiguration method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(SurfaceConfiguration method)
(VacancyGenerator method)
indicesFromIsotopes() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
indicesFromTags() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
indirectBandGap() (Bandstructure method)
(FatBandstructure method)
(PhononBandstructure method)
(ProjectedDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
inelasticConductance() (InelasticTransmissionSpectrum method)
inelasticCurrent() (InelasticTransmissionSpectrum method)
inelasticCurrentIntegral() (InelasticTransmissionSpectrum method)
inelasticElectronTunnelingSpectroscopy() (InelasticTransmissionSpectrum method)
InelasticIVCharacteristics (class in NL.Study.InelasticIVCharacteristics.InelasticIVCharacteristics)
inelasticTransmissionAsymmetricNegativeBias() (InelasticTransmissionSpectrum method)
inelasticTransmissionAsymmetricPositiveBias() (InelasticTransmissionSpectrum method)
InelasticTransmissionSpectrum (class in NL.Analysis.InelasticTransmissionSpectrum)
inelasticTransmissionSymmetricNegativeBias() (InelasticTransmissionSpectrum method)
inelasticTransmissionSymmetricPositiveBias() (InelasticTransmissionSpectrum method)
inertiaWeight() (ParticleSwarmOptimizationParameters method)
infinitesimal() (CurrentDensity method)
(DeviceDensityOfStates method)
(GrainBoundaryScattering method)
(InelasticTransmissionSpectrum method)
(IVCharacteristics method)
(PhononTransmissionSpectrum method)
(ProjectedLocalDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
(SurfaceBandstructure method)
(TransmissionPathways method)
(TransmissionSpectrum method)
infraredOscillatorStrength() (DielectricTensor method)
InfraredSpectrum (class in NL.Dynamics.MolecularDynamics.Analysis.InfraredSpectrum)
initialChargeState() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
initialCoefficients() (NonLinearCoefficientsParameters method)
initialCoefficientsFromFile() (NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
initialConfiguration() (CrosslinkConnector method)
initialDefect() (DefectDiffusivity method)
(DefectMigrationPaths method)
initialDensityType() (DeviceAlgorithmParameters method)
initialFrequencies() (DefectDiffusivity method)
initialIntervals() (AdaptiveGrid method)
initializationMethod() (GeneralizedDavidsonSolver method)
(PPCGSolver method)
initialize() (HypersphereDirection method)
(RandomDirection method)
initializeCentralRegionDensityMatrix() (EquivalentBulk method)
(NeutralAtom static method)
initialKpoints() (AdaptiveGrid method)
initialNudgedElasticBand() (MDSaddleSearch method)
initialPhononDOS() (DefectDiffusivity method)
initialPopulation() (NonLinearParticleSwarmOptimizationParameters method)
initialQuantumNumbers() (ShockleyReadHallRecombination method)
InitialSpin (class in NL.CommonConcepts.Configurations.InitialSpin)
initialSpin() (FiniteBiasSpinTransferTorque method)
(MagneticAnisotropyEnergy method)
initialState() (MagneticAnisotropyEnergy method)
initialStateEnergyRange() (ElectronPhononCoupling method)
initialTrainingData() (ActiveLearningSimulation method)
initialTrainingSet() (ActiveLearningSimulation method)
initialTriangles() (AdaptiveGrid method)
innerCutoffRadii() (MomentTensorPotentialFittingParameters method)
innerRadius() (DFTHalfParameters method)
(TubeRegion method)
innerVdwShell() (RepeatESPPartialCharges method)
inputConfiguration() (Interfaces method)
instance() (LinkedObject method)
integralLowerBound() (SemiCircleContour method)
integralTolerance() (ExactExchangeParameters method)
integralValue() (AdaptiveGrid method)
integrationMethod() (Mobility method)
integrator() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
intensities() (RamanSpectrum method)
interactionEnergies() (CohesiveEnergyDensity method)
interactionLength() (MultilayerBuilder method)
interactionMaxRange() (NumericalAccuracyParameters method)
interactionRegion() (InelasticTransmissionSpectrum method)
InterfaceBuilder (class in NL.Applications.InterfaceBuilders.GeneralizedLatticeMatch)
InterfaceDefectAnalysis (class in NL.Defects.InterfaceDefectAnalysis)
InterfaceFiniteSizeCorrectionParameters (class in NL.Defects.ChargedPointDefects.InterfaceFiniteSizeCorrectionParameters)
InterfaceMatch (class in NL.Applications.InterfaceBuilders.GeneralizedLatticeMatch)
Interfaces (class in NL.Applications.InterfaceBuilders.Interfaces)
interiorEigenvalueStrategy() (IterativeDiagonalizationSolver method)
internalEnergy() (AtomicChemicalPotential method)
(PhononDensityOfStates method)
(ProjectedPhononDensityOfStates method)
interpolate() (SequentialImageDependentPairPotential method)
interpolationAlgorithm() (AutomaticNEB method)
(NudgedElasticBand method)
interpolationMethod() (Bandstructure method)
(Eigenvalues method)
Interstitial (class in NL.Defects.PointDefects)
interstitialElement() (InterstitialGenerator method)
(SplitInterstitialGenerator method)
InterstitialGenerator (class in NL.Defects.InterstitialGenerator)
interstitialTypes() (InterstitialGenerator method)
intervals() (AdaptiveGrid method)
intrinsicConcentration() (ChargedPointDefectConfiguration method)
inverseCharacteristicLength() (DeformationPotential method)
(ElectronPhononCoupling method)
inverseLifeTime() (ElectronPhononCoupling method)
(Mobility method)
inverseMeanFreePath() (ElectronPhononCoupling method)
(Mobility method)
inverseParticipationRatio() (ElectronicInverseParticipationRatio method)
(VibrationalInverseParticipationRatio method)
inverseRelaxationTime() (Mobility method)
inverseRelaxationTimeEnergyDependent() (Mobility method)
inverseSpinLifeTime() (ElectronPhononCoupling method)
IonicConductivity (class in NL.Dynamics.MolecularDynamics.Analysis.IonicConductivity)
ionicDielectricTensor() (DielectricTensor method)
ionicFractionalPolarization() (Polarization method)
ionizationPotential() (HuckelBasisParameters method)
(SlaterKosterOnsiteParameters method)
irreducibleKpoints() (Eigenvalues method)
irreducibleWeights() (Eigenvalues method)
IrregularTimeMeanSquareDisplacement (class in NL.Dynamics.MolecularDynamics.Analysis.IrregularTimeMeanSquareDisplacement)
isADMMSupported() (GWCalculator class method)
isAutoScaleZeroIncluded() (Axis method)
isAxisSpanned() (Average method)
(CurveFit method)
(PolynomialFit method)
isBottomBorderVisible() (Framing method)
isBoundsVisible() (Average method)
(CurveFit method)
(PolynomialFit method)
isBoxOn() (AttributesLabel method)
(Label method)
isColorBarVisible() (Contour method)
isCompatible() (GridLayout method)
isConnected() (MarkovChain method)
isConverged() (ChargedPointDefectConfiguration method)
(CombinedCalculator method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(FragmentCalculator method)
(HuckelCalculator method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
isDreidingType() (DreidingPotentialBuilder method)
isFilled() (Contour method)
isFlipped() (PlotFrame method)
isHoverable() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
isHovered() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
isInitialized() (HypersphereDirection method)
(RandomDirection method)
isInteractive() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
isLabelsVisible() (Contour method)
isLeftBorderVisible() (Framing method)
isLocked() (Axis method)
isMainProcess() (in module NL.ComputerScienceUtilities.MPIUtilities)
isMajorGridOn() (Axis method)
isMGGASupported() (GWCalculator class method)
isMinorGridOn() (Axis method)
isMirrored() (Axis method)
isModelFlipped() (PlotFrame method)
isMovable() (Arrow method)
(AttributesLabel method)
(Label method)
(Measure method)
isolatedAtomEnergies() (MACEFittingParameters method)
isOplsType() (OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
isOrthorhombic() (BravaisLattice method)
isotropicCoupling() (NPTBerendsen method)
(NPTBernettiBussi method)
(NPTMartynaTobiasKlein method)
IsotropicFiniteSizeCorrectionParameters (class in NL.Defects.ChargedPointDefects.IsotropicFiniteSizeCorrectionParameters)
isPseudoPotentialTypeSupported() (GWCalculator class method)
isRightBorderVisible() (Framing method)
isSelectable() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
isSelected() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
isSnapping() (Measure method)
isSpinTypeSupported() (GWCalculator class method)
isTitleVisible() (Framing method)
isTopBorderVisible() (Framing method)
isUniversalType() (UFFPotentialBuilder method)
isUpdated() (HarmonicChargedPointDefect method)
isValidParent() (AttributesLabel class method)
(Average class method)
(CurveFit class method)
(PolynomialFit class method)
(RollingAverage class method)
(TransformedLine class method)
isVerticalLabelFlipped() (Measure method)
isVisible() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
isXShown() (Measure method)
isYShown() (Measure method)
isZeroLineOn() (Axis method)
item() (PlotModel method)
itemAt() (GridLayout method)
itemKey() (PlotModel method)
itemKeys() (PlotModel method)
items() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(GridLayout method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(OverlayLayout method)
(PlotModel method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
IterationControlParameters (class in NL.Calculators.GenericParameters.IterationControlParameters)
iterationControlParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(EquivalentBulk method)
(FragmentCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
IterativeDiagonalizationSolver (class in NL.Analysis.BandUtilities)
IVCharacteristics (class in NL.Study.IVCharacteristics)
IVCurve (class in NL.Analysis.IVCurve)
K
k() (MillerIndices method)
kARange() (AdaptiveGrid method)
kaRange() (RegularKpointGrid method)
kBRange() (AdaptiveGrid method)
kbRange() (RegularKpointGrid method)
kcal() (FET2DSentaurusModelCalibration method)
kcRange() (RegularKpointGrid method)
KDotPExpansion1D (class in NL.Analysis.BandUtilities)
KDotPExpansion3D (class in NL.Analysis.BandUtilities)
keepCheckpoints() (MACEFittingParameters method)
Kerker (class in NL.Calculators.GenericParameters.Preconditioner)
kernel() (RollingAverage method)
kineticEnergies() (ConfigurationDataContainer method)
(MDTrajectory method)
(SurfaceProcessSimulation method)
kineticEnergy() (Langevin method)
(NPTBerendsen method)
(NPTBernettiBussi method)
(NPTMartynaTobiasKlein method)
(NVEVelocityVerlet method)
(NVTBerendsen method)
(NVTBussiDonadioParrinello method)
(NVTNoseHoover method)
KineticEnergyDistribution (class in NL.Dynamics.MolecularDynamics.Analysis.KineticEnergyDistribution)
KineticMonteCarlo (class in NL.Dynamics.KineticMonteCarlo)
kmc() (AdaptiveKineticMonteCarlo method)
kPoint() (BlochState method)
(ComplexBandstructure method)
kpoint() (DeformationPotential method)
kPoint() (EffectiveMass method)
kpoint() (Eigensolutions method)
(LocalBandstructure method)
kPoint() (TransmissionEigenstate method)
(TransmissionEigenvalues method)
(VibrationalMode method)
KpointDensity (class in NL.Math.KpointDensity)
kpointDensity() (CrystalStructurePrediction method)
(EvolutionarySQS method)
(GrainBoundaryScattering method)
(MultilayerBuilder method)
kpointResolvedSpinTransferTorkance() (FiniteBiasSpinTransferTorque method)
kpointResolvedSpinTransferTorques() (FiniteBiasSpinTransferTorque method)
kpoints() (AdaptiveGrid method)
(Bandstructure method)
(EffectiveBandstructure method)
(Eigenvalues method)
(ElectronicInverseParticipationRatio method)
(ElectronPhononCoupling method)
(FatBandstructure method)
(FiniteBiasSpinTransferTorque method)
(GilbertDamping method)
(HeisenbergExchange method)
(InelasticIVCharacteristics method)
(InelasticTransmissionSpectrum method)
(IVCharacteristics method)
(LocalDensityOfStates method)
(MagneticAnisotropyEnergy method)
(Mobility method)
(MonkhorstPackGrid method)
(OneShotSelfConsistentBornApproximation method)
(OrbitalMoment method)
(PartialElectronDensity method)
(Photocurrent method)
(ProjectedDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
(RegularKpointGrid method)
(SpinTransferTorque method)
(SurfaceBandstructure method)
(SusceptibilityDerivatives method)
(TransmissionSpectrum method)
kpointsA() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(PolarizationParameters method)
kPointSampling() (KDotPExpansion3D method)
(NumericalAccuracyParameters method)
kpointsB() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(PolarizationParameters method)
kpointsC() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(PolarizationParameters method)
kpointsCartesian() (ElectronPhononCoupling method)
kPointShift() (MonkhorstPackGrid method)
kpointsWeights() (AdaptiveGrid method)
(ElectronPhononCoupling method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(Mobility method)
(MonkhorstPackGrid method)
(OneShotSelfConsistentBornApproximation method)
(RegularKpointGrid method)
(TransmissionSpectrum method)
KrylovSelfEnergy (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyCalculators)
L
l() (MillerIndices method)
Label (class in NL.GUI.Graphics.Plotter.PlotItems.Labels)
label() (Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(Projection method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(WeightedLine method)
labelFontSize() (Axis method)
(Contour method)
labelPosition() (Measure method)
labels() (HorizontalStackedFill method)
(VerticalStackedFill method)
labelsFontSize() (Contour method)
lagTimes() (Viscosity method)
lambdaComb() (CosmoRSParameters method)
lambdaMax() (FeastSolver method)
lambdaMin() (DirectSelfEnergy method)
(FeastSolver method)
(KrylovSelfEnergy method)
lambdaOrtho() (CosmoRSParameters method)
lambdaReg() (CosmoRSParameters method)
LanczosSaddleSearch (class in NL.Dynamics.SaddleOptimization.SaddleSearch)
Langevin (class in NL.Dynamics.MolecularDynamics.Langevin)
lastImage() (ConfigurationDataContainer method)
(MDTrajectory method)
(SurfaceProcessSimulation method)
(Trajectory method)
lastStep() (ConfigurationDataContainer method)
(MDTrajectory method)
lastTime() (ConfigurationDataContainer method)
(MDTrajectory method)
latticeBARatio() (PeriodicTableElement method)
latticeCARatio() (PeriodicTableElement method)
latticeConstant() (PeriodicTableElement method)
layeredSurfaces() (InterfaceMatch method)
layerIndices() (MaterialSpecifications method)
(MultilayerBuilder method)
layerLength() (Interfaces method)
layers() (MultilayerBuilder method)
layerSeparation() (ComplexBandstructure method)
layerTolerance0() (CrystalInterfaceTrainingParameters method)
layerTolerance1() (CrystalInterfaceTrainingParameters method)
layout() (Plot method)
lbackgate() (FET2DDeviceSetupParameters method)
LBFGS (class in NL.Dynamics.Optimization.OptimizerMethod)
LCAOCalculator (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.LCAOCalculator)
lcontact() (FET2DDeviceSetupParameters method)
learningRate() (MACEFittingParameters method)
legend() (PlotModel method)
length() (AlloyLayer method)
(AmorphousLayer method)
(ConfigurationDataContainer method)
(CrystalLayer method)
(MDTrajectory method)
(Trajectory method)
(VacuumLayer method)
lennardJonesCutoff() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
LennardJonesMNPotential (class in tremolox.potentials.potentials)
LennardJonesPotential (class in tremolox.potentials.potentials)
LennardJonesShiftPotential (class in tremolox.potentials.potentials)
lennardJonesSmoothingLength() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
LennardJonesSpline2Potential (class in tremolox.potentials.potentials)
LennardJonesSplinePotential (class in tremolox.potentials.potentials)
levels() (Contour method)
lgate() (FET2DDeviceSetupParameters method)
limitCandidates() (ActiveLearningSimulation method)
limits() (Axis method)
(Contour method)
(Density method)
(PlotModel method)
Line (class in NL.GUI.Graphics.Plotter.PlotItems.Lines)
Line Info
linearDependenceThreshold() (IterationControlParameters method)
LinearInterpolation (class in NL.Dynamics.Optimization.InterpolationAlgorithms)
linearThermalExpansionCoefficient() (GrueneisenCoefficient method)
LineGroup (class in NL.GUI.Graphics.Plotter.PlotItems.LineGroup)
lineStyle() (Arrow method)
(Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
lineStyles() (LineGroup method)
lineWidth() (Arrow method)
(Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
lineWidths() (LineGroup method)
LinkedObject (class in sergio.HDF5.LinkedObject)
LiquidEquilibrium (class in NL.Calculators.CosmoRS.LiquidEquilibrium)
LiquidThermodynamicIntegrationHook (class in NL.Dynamics.MolecularDynamics.ThermodynamicIntegrationHook)
list() (Colors class method)
load() (NormConservingPseudoPotential method)
loadEnergy() (MomentTensorPotentialFittingParameters method)
loadForces() (MomentTensorPotentialFittingParameters method)
loadParameterSet() (CosmoRSParameterSets method)
loadStress() (MomentTensorPotentialFittingParameters method)
loaOrder() (InelasticIVCharacteristics method)
(OneShotSelfConsistentBornApproximation method)
localAcceleration() (ParticleSwarmOptimizationParameters method)
LocalBandstructure (class in NL.Analysis.LocalBandstructure)
localCurrentDensityData() (OneShotSelfConsistentBornApproximation method)
localDensityOfStateAtEnergyIndex() (LocalDensityOfStates method)
LocalDensityOfStates (class in NL.Analysis.LocalDensityOfStates)
LocalDeviceDensityOfStates (class in NL.Analysis.LocalDeviceDensityOfStates)
localDielectricDependentHybrid() (DDHCustomExchangeCorrelation method)
localExactExchangeFraction() (in module NL.Calculators.DensityFunctionalTheory.LCAOCalculator.Analysis.LocalExactExchangeFraction)
localPotentialCutoffRadius() (NormConservingPseudoPotential method)
localPotentialCutoffThreshold() (NormConservingPseudoPotential method)
LocalStress (class in NL.Analysis.LocalStress)
LocalStructure (class in NL.Analysis.LocalStructure)
log() (AdaptiveKineticMonteCarlo method)
logarithmicBunching() (SemiCircleContour method)
logDirectory() (MACEFittingParameters method)
logFilenameIdentifier() (AlloyTrainingParameters method)
(CrystalInterfaceTrainingParameters method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
(TrainingSet method)
logFilenamePrefix() (ActiveLearningSimulation method)
(AlloyTrainingParameters method)
(AtomicChemicalPotentialList method)
(AutomaticNEB method)
(ChargedPointDefect method)
(CrystalInterfaceTrainingParameters method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MagneticAnisotropyEnergy method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(RandomDisplacementsParameters method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
(TrainingSet method)
logInterval() (MDTrajectory method)
longestSurfaceLatticeVector() (CrystalInterfaceTrainingParameters method)
loopTimeSteps() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
lossFunctionType() (MACEFittingParameters method)
lower() (HorizontalFill method)
(VerticalFill method)
lowerEnergyValley() (FET2DSentaurusModelCalibration method)
lQuantumNumbers() (Projection method)
LSF path
lspacer() (FET2DDeviceSetupParameters method)
M
MACEFittingParameters (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions.DEVICE (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions.DTYPE (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions.ERROR_MEASURE (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions.LOSS_TYPE (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions.MODEL_TYPE (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MACEParameterOptions.SCALING_TYPE (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MACE.MACEFittingParameters)
MachineLearnedForceFieldTrainer (class in NL.TrainMLModel.MachineLearnedForceFieldTrainer.MachineLearnedForceFieldTrainer)
MaddenDispersivePotential (class in tremolox.potentials.potentials)
MaddenEwaldOption (class in tremolox.potentials.potentials)
MaddenOptimizationOption (class in tremolox.potentials.potentials)
MaddenParticle (class in tremolox.potentials.potentials)
MaddenPolarizationDampingPotential (class in tremolox.potentials.potentials)
MaddenRepulsivePotential (class in tremolox.potentials.potentials)
MagneticAnisotropy (class in NL.SpinDynamics.SpinDynamicsAnalysis)
MagneticAnisotropyEnergy (class in NL.Study.MagneticAnisotropyEnergy)
magneticAnisotropyEnergy() (MagneticAnisotropy method)
(MagneticAnisotropyEnergy method)
magneticFieldDirection() (HysteresisLoop method)
magneticFieldStrengths() (HysteresisLoop method)
magneticMoment() (GilbertDamping method)
magneticMoments() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
magnonBandstructure() (HeisenbergExchange method)
majorDivisions() (Axis method)
makeConfiguration() (Interfaces method)
makeInterface() (InterfaceMatch method)
MakeTrajectory() (in module NL.Analysis.MakeTrajectory)
manyBodyProbabilityDensity() (QuasiParticleConfigurationInteraction method)
markerEdgeColor() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
markerEvery() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
markerFaceColor() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
markerSize() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
markerStyle() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
MarkovChain (class in NL.Dynamics.KineticMonteCarlo)
markovChain() (AdaptiveKineticMonteCarlo method)
massDensity() (BulkConfiguration method)
masses() (ConfigurationDataContainer method)
(MDTrajectory method)
(NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
matches() (InterfaceBuilder method)
(Interfaces method)
matchIndex() (Interfaces method)
matchParameters() (Interfaces method)
MaterialSpecifications (class in SentaurusMaterialsWorkbench.MaterialSpecifications.MaterialSpecifications)
materialSpecifications() (AlloyLayer method)
(AmorphousLayer method)
(AtomicChemicalPotentialList method)
(CrystalLayer method)
(MultilayerBuilder method)
maxConductionStates() (OpticalSpectrum method)
maxDisplacement() (MolecularConfigurationsParameters method)
(UpdateElectricFieldCorrection method)
maxE() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
maxEll() (MACEFittingParameters method)
maxEnergyImageIndex() (NudgedElasticBand method)
maxExxUpdates() (IterationControlParameters method)
maxForceRMSEChange() (NonLinearCoefficientsParameters method)
maxForceRmseChange() (NonLinearCoefficientsParameters method)
maxForces() (ElasticConstants method)
(ImageDependentPairPotential method)
(OptimizeGeometryParameters method)
(SequentialImageDependentPairPotential method)
maxForcesCheck() (ActiveLearningSimulation method)
maxFractionalAveragingDistance() (IsotropicFiniteSizeCorrectionParameters method)
maxima() (BaderCharges method)
maximaCoordinates() (BaderCharges method)
maximumAppliedFieldStrength() (VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
maximumAveragePrimeFactor() (OptimizedFFTGridSampling method)
maximumBondSearchRadius() (CrosslinkConnector method)
maximumClusterDiameter() (in module NL.Applications.Alloys.SpecialQuasirandomStructure)
maximumDamping() (Kerker method)
maximumDistance() (DefectPairGenerator method)
maximumGridEnlargement() (OptimizedFFTGridSampling method)
maximumIteration() (RecursionSelfEnergy method)
(SparseRecursionSelfEnergy method)
maximumMigrationDistance() (DefectMigrationPaths method)
maximumNeighbourDistance() (GrimmeDFTD2 method)
(GrimmeDFTD3 method)
maximumNumberOfIterations() (PPCGSolver method)
maximumNumberOfLevels() (AdaptiveGrid method)
maximumNumberOfPEXSIIterations() (PEXSISolver method)
maximumNumberOfRestarts() (GeneralizedDavidsonSolver method)
maximumOrder() (ChebyshevExpansionSolver method)
maximumPhononEnergy() (InelasticTransmissionSpectrum method)
maximumPotential() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
maximumRadius() (HyperdynamicsPositionDistortion method)
maximumTemperature() (Photocurrent method)
(VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
maximumTotalMigrationDistance() (DefectMigrationPaths method)
maximumWaveVector() (ExactExchangeParameters method)
maxInitialStateConfigurations() (InelasticIVCharacteristics method)
(IVCharacteristics method)
maxInteractionRange() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
maxIterations() (ActiveLearningSimulation method)
(IterativeDiagonalizationSolver method)
maxLEquivariance() (MACEFittingParameters method)
maxMeltRetries() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
maxNumberOfAtoms() (CrystalInterfaceTrainingParameters method)
maxNumberOfEpochs() (MACEFittingParameters method)
maxRetries() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
maxRotatedBonds() (MolecularConfigurationsParameters method)
maxStepLength() (ImageDependentPairPotential method)
(OptimizeGeometryParameters method)
(SequentialImageDependentPairPotential method)
maxSteps() (ImageDependentPairPotential method)
(IterationControlParameters method)
(NonLinearCoefficientsParameters method)
(OptimizeGeometryParameters method)
(SequentialImageDependentPairPotential method)
maxStrain() (Interfaces method)
maxStress() (OptimizeGeometryParameters method)
maxSurfaceArea() (CrystalInterfaceTrainingParameters method)
(Interfaces method)
maxSurfaceVectorLength() (Interfaces method)
maxTotalMagneticMoment() (HysteresisLoop method)
(MagneticAnisotropy method)
(SpinDynamicsCurieTemperature method)
maxValenceStates() (OpticalSpectrum method)
MaxwellBoltzmannDistribution (class in NL.Dynamics.MolecularDynamics.MaxwellBoltzmannDistribution)
MDMeasurement (class in NL.Dynamics.MolecularDynamics.MDMeasurement)
MDSaddleSearch (class in NL.Dynamics.SaddleOptimization.SaddleSearch)
mdTrajectories() (MDSaddleSearch method)
MDTrajectory (class in NL.Dynamics.MolecularDynamics.MDTrajectory)
MeamElementPotential (class in tremolox.potentials.potentials)
MeamGlobalOption (class in tremolox.potentials.potentials)
MeamPairPotential (class in tremolox.potentials.potentials)
MeamScreeningPotential (class in tremolox.potentials.potentials)
meanAbsoluteStrain() (InterfaceMatch method)
MeanSquareDisplacement (class in NL.Dynamics.MolecularDynamics.Analysis.MeanSquareDisplacement)
meanSquareDisplacement() (IrregularTimeMeanSquareDisplacement method)
Measure (class in NL.GUI.Graphics.Plotter.PlotItems.Measure)
measurement() (ConfigurationDataContainer method)
(MDTrajectory method)
measurementFrequency() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
measurementHooks() (HookFunctions method)
measurementInterval() (SemiGrandCanonicalTransitionMatrixHook method)
measurementNames() (ConfigurationDataContainer method)
(MDMeasurement method)
(MDTrajectory method)
(MolecularDynamicsErrorPredictionHook method)
measurements() (MDMeasurement method)
(SteeredMolecularDynamics method)
meltingPoint() (CosmoRealSpecies method)
meltQuality() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
meltSteps() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
meltTemperature() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
meltTime() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
memoryPeaks() (DevicePerformanceProfile method)
memoryPeaksSingleProcess() (DevicePerformanceProfile method)
memoryProfiles() (DevicePerformanceProfile method)
memorySize() (ImageDependentPairPotential method)
(SequentialImageDependentPairPotential method)
MemoryUsage() (in module NL.Calculators.MemoryUsage)
merge() (BulkConfiguration method)
(DeviceConfiguration method)
(DispersionD3BJ method)
(DispersionD3Z method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
(TremoloXPotentialSet method)
mergeCells() (in module NL.CommonConcepts.Configurations.GeometryOperations.MergeCells)
mergePotentials() (DispersionD3BJ static method)
(DispersionD3Z static method)
(TremoloXPotentialSet static method)
mergeStates() (KineticMonteCarlo method)
metal() (PeriodicTableElement method)
metallicCorrection() (DDHCustomExchangeCorrelation static method)
metallicRegions() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
metatext() (AllElectronDensity method)
(BaderCharges method)
(Bandstructure method)
(BlochState method)
(BornEffectiveCharge method)
(BrennerCalculator method)
(BulkConfiguration method)
(ChemicalPotential method)
(CombinedCalculator method)
(ComplexBandstructure method)
(ConfigurationDataContainer method)
(CosmoRS method)
(CrystalPropertyValidation method)
(CrystalThermoChemistry method)
(CurrentDensity method)
(DeformationPotential method)
(DensityOfStates method)
(DeviceConfiguration method)
(DeviceDensityOfStates method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(DielectricTensor method)
(EffectiveBandstructure method)
(EffectiveMass method)
(EffectivePotential method)
(Eigenstate method)
(Eigenvalues method)
(ElasticConstants method)
(ElectricFieldGradients method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronicInverseParticipationRatio method)
(ElectronLocalizationFunction method)
(ElectronPhononCoupling method)
(ElectroOpticalTensor method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalMachineLearnedFFCalculator method)
(ExternalPotential method)
(FatBandstructure method)
(FermiSurface method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(Forces method)
(FragmentCalculator method)
(GilbertDamping method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(HeisenbergExchange method)
(HookFunctions method)
(HTSTEvent method)
(HuckelCalculator method)
(HysteresisLoop method)
(IdealGasThermoChemistry method)
(InelasticTransmissionSpectrum method)
(IVCurve method)
(LCAOCalculator method)
(LinkedObject method)
(LocalBandstructure method)
(LocalDensityOfStates method)
(LocalDeviceDensityOfStates method)
(LocalStress method)
(LocalStructure method)
(MagneticAnisotropy method)
(MarkovChain method)
(MDTrajectory method)
(Mobility method)
(MolecularEnergySpectrum method)
(MoleculeConfiguration method)
(MullikenPopulation method)
(NudgedElasticBand method)
(OneShotSelfConsistentBornApproximation method)
(OpticalSpectrum method)
(OrbitalMoment method)
(PartialCharges method)
(PartialElectronDensity method)
(PhononBandstructure method)
(PhononDensityOfStates method)
(PhononTransmissionSpectrum method)
(Photocurrent method)
(PiezoelectricTensor method)
(PlaneWaveCalculator method)
(Plot method)
(Polarization method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(QuasiParticleConfigurationInteraction method)
(RamanSpectrum method)
(RealSpaceSelfEnergyPDOS method)
(RepeatESPPartialCharges method)
(SecondHarmonicsGenerationSusceptibility method)
(SemiEmpiricalCalculator method)
(ShieldingTensors method)
(ShockleyReadHallRecombinationRate method)
(SlaterKosterCalculator method)
(SolvationEnergy method)
(SolventSurface method)
(SpinDynamicsCurieTemperature method)
(SpinTransferTorque method)
(STM method)
(Stress method)
(SurfaceBandstructure method)
(SurfaceConfiguration method)
(Table method)
(TotalEnergy method)
(Trajectory method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
(TremoloXCalculator method)
(VibrationalInverseParticipationRatio method)
(VibrationalMode method)
MethfesselPaxton (class in NL.Calculators.GenericParameters.OccupationMethods)
method() (AmorphousLayer method)
(Bandstructure method)
(ContourParameters method)
(DensityOfStates method)
(Eigenvalues method)
(InelasticTransmissionSpectrum method)
(Mobility method)
(MolecularDynamicsSnapshotsParameters method)
(OpticalSpectrum method)
(ProjectedLocalDensityOfStates method)
(RamanSpectrum method)
MetropolisMonteCarlo() (in module NL.Dynamics.MonteCarlo.MetropolisMonteCarlo)
migrationEnergies() (DefectDiffusivity method)
migrationEnergiesFromNEB() (DefectDiffusivity method)
MillerIndices (class in NL.CommonConcepts.Configurations.BravaisLattice)
minAuxBasisTolerance() (ExactExchangeParameters method)
minBondLengthPercent() (ActiveLearningSimulation method)
minCartesianAveragingDistance() (IsotropicFiniteSizeCorrectionParameters method)
minimalFragmentLength() (FragmentGenerator method)
minimalSurfaceWire() (in module NL.CommonConcepts.Configurations.Builders.Nanowire.MinimalSurfaceWire)
minimumDisplacement() (DefectDiffusivity method)
minimumDistance() (DefectPairGenerator method)
minimumElectrodeLength() (GrainBoundaryGenerator method)
minimumGridPointArea() (CosmoSolvationParameters method)
(CosmoSolventSurface method)
minimumMigrationDistance() (DefectMigrationPaths method)
minimumNumberOfAtoms() (ExtrapolationScheme method)
minimumPhononEnergy() (InelasticTransmissionSpectrum method)
minimumPotential() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
minimumSurfaceLatticeVectorAngle() (CrystalInterfaceTrainingParameters method)
minimumTemperature() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
minSurfaceVectorAngle() (Interfaces method)
minSurfaceVectorLength() (Interfaces method)
mirror() (in module NL.CommonConcepts.Configurations.GeometryOperations.Mirror)
mixingFraction() (AndersonMixer method)
mixingVariable() (IterationControlParameters method)
Mobility (class in NL.Analysis.Mobility)
mobility() (Mobility method)
mobilityTensor() (Mobility method)
mode() (GridLayout method)
(OverlayLayout method)
(VibrationalMode method)
modeIndices() (VibrationalMode method)
model() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PlotFrame method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
ModelChargeCorrection (class in NL.Study.ChargedPointDefect.ChargedPointDefectUtilities)
modelChargeCorrection() (ChargedPointDefect method)
models() (GridLayout method)
(OverlayLayout method)
(PlotFrame method)
modelType() (MACEFittingParameters method)
ModifiedStiwe2Potential (class in tremolox.potentials.potentials)
ModifiedStiwe3Potential (class in tremolox.potentials.potentials)
modifyDoping() (in module NL.CommonConcepts.Configurations.Doping)
modifyLayer() (Interfaces method)
module
NL.Calculators.GenericParameters.ElectrodeConstraint
SentaurusMaterialsWorkbench.MaterialSpecifications.MaterialSpecificationsDatabase
molarMass() (CosmoRealSpecies method)
(CosmoRSMixture method)
molarVolume() (CosmoRSMixture method)
MolecularConfigurationsParameters (class in NL.Study.MomentTensorPotential.MolecularConfigurationsParameters)
MolecularDynamics() (in module NL.Dynamics.MolecularDynamics.MolecularDynamics)
molecularDynamicsEquilibration() (SurfaceProcessSimulation method)
MolecularDynamicsErrorPredictionHook (class in NL.Dynamics.MolecularDynamics.MolecularDynamicsErrorPredictionHook)
MolecularDynamicsMeltQuench (class in SentaurusMaterialsWorkbench.Amorphization.AmorphousMethod)
MolecularDynamicsSnapshotsParameters (class in NL.Study.MomentTensorPotential.MolecularDynamicsSnapshotsParameters)
MolecularEnergySpectrum (class in NL.Analysis.MolecularEnergySpectrum)
MolecularOrderParameter (class in NL.Applications.Polymers.Analysis.PolymerAnalysis)
MolecularReactionPath (class in NL.Study.MolecularReactionPath)
MoleculeConfiguration (class in NL.CommonConcepts.Configurations.MoleculeConfiguration)
moleculeEnergies() (CohesiveEnergyDensity method)
moleculeFromSmiles() (in module NL.CommonConcepts.Configurations.Utilities)
moleculeKeys() (AdsorbedSurfaceGenerator method)
moleFractions() (CosmoRealSolvent method)
(CosmoRSMixture method)
(LiquidEquilibrium method)
MolierePotential (class in tremolox.potentials.potentials)
momenta() (NormConservingPseudoPotential method)
momentTensorPotentialCalculators() (MomentTensorPotentialTraining method)
MomentTensorPotentialFittingParameters (class in NL.Study.MomentTensorPotential.MomentTensorPotentialFittingParameters)
MomentTensorPotentialTraining (class in NL.Study.MomentTensorPotential.MomentTensorPotentialTraining)
MonkhorstPackGrid (class in NL.Math.MonkhorstPackGrid)
monoclinicAxes() (BravaisLattice method)
monomer() (PolymerSequence method)
monomerAdditions() (PolymerSequence method)
monomerBlockSizes() (PolymerSequence method)
monomerConfigurations() (PolymerSequence method)
monomerConnectionPoints() (PolymerSequence method)
monomerFraction() (PolymerSequence method)
monomerList() (PolymerMonteCarloBuilder method)
monomerRatios() (PolymerSequence method)
monteCarloCalculator() (MolecularConfigurationsParameters method)
monteCarloQuantity() (SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
monteCarloStep() (ContinuousRandomNetwork method)
(ForceBiasMonteCarlo method)
(ForceBiasMonteCarloNPTBerendsen method)
(StaticMonteCarlo method)
monteCarloTemperature() (MolecularConfigurationsParameters method)
monteCarloTimeStep() (ForceBiasMonteCarlo method)
(ForceBiasMonteCarloNPTBerendsen method)
(StaticMonteCarlo method)
MorseBondPotential (class in tremolox.potentials.potentials)
MorsePotential (class in tremolox.potentials.potentials)
movie() (VibrationalMode method)
mpDataPath() (MACEFittingParameters method)
mpDescriptorsPath() (MACEFittingParameters method)
mQuantumNumbers() (Projection method)
mRAMConfiguration() (Interfaces static method)
MTPErrorPredictionParameters (class in NL.Dynamics.MolecularDynamics.MolecularDynamicsErrorPredictionHook)
mtpFilename() (MomentTensorPotentialFittingParameters method)
mtpParameters() (ActiveLearningSimulation method)
MTPPotential (class in tremolox.potentials.potentials)
MullikenPopulation (class in NL.Analysis.MullikenPopulation)
MultigridSolver (class in NL.CommonConcepts.PoissonSolvers.MultigridSolver)
MultilayerBuilder (class in SentaurusMaterialsWorkbench.MultiLayer.MultilayerBuilder)
MultiLineResampler (class in NL.GUI.Graphics.Plotter.PlotItems.Density)
MultipoleBoundaryCondition (class in NL.CommonConcepts.PoissonSolvers.PoissonSolver)
mumax() (FET2DDeviceSetupParameters method)
N
nA() (GridSampling method)
na() (MonkhorstPackGrid method)
(RegularKpointGrid method)
name() (MaterialSpecifications method)
(NamedPointDefect method)
(PeriodicTableElement method)
NamedPointDefect (class in NL.Defects.NamedPointDefect)
namedPointDefect() (ChargedPointDefectConfiguration method)
names() (GridData method)
NanoRibbon() (in module NL.CommonConcepts.Configurations.NanoStructures)
NanoSheet() (in module NL.CommonConcepts.Configurations.NanoStructures)
NanoTube() (in module NL.CommonConcepts.Configurations.NanoStructures)
nB() (GridSampling method)
nb() (MonkhorstPackGrid method)
(RegularKpointGrid method)
nC() (GridSampling method)
nc() (MonkhorstPackGrid method)
(RegularKpointGrid method)
NearestNeighbor (class in NL.Dynamics.MolecularDynamics.Analysis.NearestNeighbor)
neb() (AutomaticNEB method)
(DefectDiffusivity method)
negfVariables() (FET2DSentaurusModelCalibration method)
nEta() (ElasticConstants method)
NeumannBoundaryCondition (class in NL.CommonConcepts.PoissonSolvers.PoissonSolver)
neumannSelfEnergyUpdateStrategy() (DeviceAlgorithmParameters method)
NeutralAtom (class in NL.Calculators.GenericParameters.InitialDensityTypes)
NeutronScattering (class in NL.Dynamics.MolecularDynamics.Analysis.NeutronScattering)
newElement() (AlloyLayer method)
(AlloyTrainingParameters method)
nit() (FET2DDeviceSetupParameters method)
nitBg() (FET2DDeviceSetupParameters method)
NL.Calculators.GenericParameters.ElectrodeConstraint
module
nldelete() (in module NL.IO.NLSaveUtilities)
nlinfo() (AdaptiveGrid method)
(AdaptiveHistoryRestart method)
(AlgorithmParameters method)
(AnalyticalSplit method)
(AndersonMixer method)
(Bandstructure method)
(BasisSet method)
(BlochState method)
(BornEffectiveChargeParameters method)
(BoxRegion method)
(BrennerCalculator method)
(BulkConfiguration method)
(ChargedPointDefectConfiguration method)
(CheckpointHandler method)
(ChemicalPotential method)
(CombinedCalculator method)
(ConfigurationDataContainer method)
(ConfinedOrbital method)
(ContourParameters method)
(CosmoRS method)
(CosmoRSParameters method)
(CosmoSolvationParameters method)
(CrosslinkReaction method)
(CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(DeformationPotential method)
(DeviceAlgorithmParameters method)
(DeviceConfiguration method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(DFTHalfParameters method)
(DirectSelfEnergy method)
(DirectSolver method)
(DreidingPotentialBuilder method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(Eigenstate method)
(EquilibriumContour method)
(EquivalentBulk method)
(ExactExchangeParameters method)
(ExchangeCorrelation method)
(FastFourier2DSolver method)
(FastFourierSolver method)
(FET2DAtomisticParameterExtraction method)
(FET2DDeviceSetupParameters method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FragmentCalculator method)
(FragmentGenerator method)
(GaussianProcessNEBParameters method)
(GridData method)
(GridSampling method)
(GrimmeDFTD2 method)
(GrimmeDFTD3 method)
(GrueneisenCoefficient method)
(GWCalculator method)
(HamiltonianDerivatives method)
(HookFunctions method)
(HSECustomExchangeCorrelation method)
(HTSTEvent method)
(HTSTParameters method)
(HuckelBasisParameters method)
(HuckelCalculator method)
(HydrogenOrbital method)
(HysteresisLoop method)
(InelasticIVCharacteristics method)
(InterfaceFiniteSizeCorrectionParameters method)
(IsotropicFiniteSizeCorrectionParameters method)
(IterationControlParameters method)
(IVCharacteristics method)
(Kerker method)
(KpointDensity method)
(KrylovSelfEnergy method)
(LCAOCalculator method)
(MACEFittingParameters method)
(MagneticAnisotropy method)
(MaterialSpecifications method)
(MDTrajectory method)
(MolecularReactionPath method)
(MoleculeConfiguration method)
(MomentTensorPotentialFittingParameters method)
(MonkhorstPackGrid method)
(MTPErrorPredictionParameters method)
(MultigridSolver method)
(NeutralAtom method)
(NonEquilibriumContour method)
(NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
(NonuniformGridConjugateGradientSolver method)
(NormConservingPseudoPotential method)
(NudgedElasticBand method)
(NumericalAccuracyParameters method)
(NumericalOrbital method)
(OpenMXBasisSet method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(OptimizedFFTGridSampling method)
(OptimizeGeometryParameters method)
(OzakiContour method)
(PairPotential method)
(ParallelConjugateGradientSolver method)
(ParallelParameters method)
(ParticleSwarmOptimizationParameters method)
(PlaneWaveCalculator method)
(PointDefectLuminescence method)
(PolarizationOrbital method)
(PolarizationParameters method)
(PolymerSequence method)
(ProjectedDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(PseudoPotentialProjectorShift method)
(PulayMixer method)
(QuasiParticleConfigurationInteraction method)
(RealAxisContour method)
(RealSpaceSelfEnergyPDOS method)
(RecursionSelfEnergy method)
(RegularKpointGrid method)
(RelaxDimerParameters method)
(SaddleSearchParameters method)
(SemiCircleContour method)
(SemiEmpiricalCalculator method)
(ShockleyReadHallRecombination method)
(ShockleyReadHallSupercellScalingCorrection method)
(SlaterKosterCalculator method)
(SlaterKosterOnsiteParameters method)
(SolvationEnergy method)
(SolventSurface method)
(SparseRecursionSelfEnergy method)
(SphereRegion method)
(SpinDynamicsCurieTemperature method)
(SurfaceConfiguration method)
(SurfaceProcessSimulation method)
(TotalEnergy method)
(TrainingSet method)
(TransmissionEigenstate method)
(TransmissionSpectrum method)
(TubeRegion method)
(UFFPotentialBuilder method)
(VirtualCrystalBasisSet method)
nlinfoHtml() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
nLowBands() (FET2DSentaurusModelCalibration method)
nlprint() (AllElectronDensity method)
(AtomicChemicalPotentialList method)
(BaderCharges method)
(Bandstructure method)
(BlochState method)
(BornEffectiveCharge method)
(BoxRegion method)
(BravaisLattice method)
(BulkConfiguration method)
(ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(ChemicalPotential method)
(ComplexBandstructure method)
(ConfigurationDataContainer method)
(CosmoRS method)
(CrystalPropertyValidation method)
(CrystalThermoChemistry method)
(CurrentDensity method)
(CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(DeformationPotential method)
(DeltaTest method)
(DensityOfStates method)
(DeviceConfiguration method)
(DeviceDensityOfStates method)
(DevicePerformanceProfile method)
(DielectricTensor method)
(DynamicalMatrix method)
(EffectiveBandstructure method)
(EffectiveMass method)
(EffectivePotential method)
(Eigenstate method)
(Eigenvalues method)
(ElasticConstants method)
(ElectricFieldGradients method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronicInverseParticipationRatio method)
(ElectronLocalizationFunction method)
(ElectronPhononCoupling method)
(ElectroOpticalTensor method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelation method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(FatBandstructure method)
(FermiSurface method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(Forces method)
(GilbertDamping method)
(GrainBoundaryScattering method)
(GridData method)
(GridValues method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(HartreeDifferencePotential method)
(HartreePotential method)
(HeisenbergExchange method)
(HSECustomExchangeCorrelation method)
(HTSTEvent method)
(HysteresisLoop method)
(IdealGasThermoChemistry method)
(in module NL.IO.NLPrint)
(InelasticIVCharacteristics method)
(InelasticTransmissionSpectrum method)
(InterfaceBuilder method)
(IVCharacteristics method)
(IVCurve method)
(KineticMonteCarlo method)
(LocalBandstructure method)
(LocalDensityOfStates method)
(LocalDeviceDensityOfStates method)
(LocalStress method)
(LocalStructure method)
(MagneticAnisotropy method)
(MagneticAnisotropyEnergy method)
(MarkovChain method)
(MaterialSpecifications method)
(MDTrajectory method)
(Mobility method)
(MolecularEnergySpectrum method)
(MolecularReactionPath method)
(MoleculeConfiguration method)
(MomentTensorPotentialTraining method)
(MullikenPopulation method)
(MultilayerBuilder method)
(NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
(OneShotSelfConsistentBornApproximation method)
(OpticalSpectrum method)
(OptimizeDeviceConfiguration method)
(OrbitalMoment method)
(ParallelDevicePerformanceProfile method)
(PartialCharges method)
(PartialElectronDensity method)
(PhononBandstructure method)
(PhononDensityOfStates method)
(PhononTransmissionSpectrum method)
(Photocurrent method)
(PiezoelectricTensor method)
(PointDefectLuminescence method)
(Polarization method)
(PolymerEquilibration method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(QuasiParticleConfigurationInteraction method)
(RamanSpectrum method)
(RealSpaceSelfEnergyPDOS method)
(RepeatESPPartialCharges method)
(SecondHarmonicsGenerationSusceptibility method)
(ShieldingTensors method)
(ShockleyReadHallRecombination method)
(ShockleyReadHallRecombinationRate method)
(SolvationEnergy method)
(SolventSurface method)
(SphereRegion method)
(SpinDynamicsCurieTemperature method)
(SpinTransferTorque method)
(STM method)
(Stress method)
(SurfaceBandstructure method)
(SurfaceConfiguration method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
(TotalEnergy method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
(TubeRegion method)
(VibrationalInverseParticipationRatio method)
(VibrationalMode method)
nlread() (in module NL.IO.NLSaveUtilities)
nlrepack() (in module sergio.HDF5.Utilities)
nlsave() (in module NL.IO.NLSaveUtilities)
nodeOrEdgeObject() (DefectDiffusionRates method)
noncollinearMixing() (PulayMixer method)
noncollinearRestart() (PulayMixer method)
nonConvergenceBehavior() (IterationControlParameters method)
NonEquilibriumContour (class in NL.CommonConcepts.Contours.Contours)
nonEquilibriumContour() (ContourParameters method)
NonEquilibriumHeatExchange (class in NL.Dynamics.MolecularDynamics.NonEquilibriumHeatExchange)
nonEquilibriumMethod() (DeviceAlgorithmParameters method)
nonEquilibriumMethods() (DevicePerformanceProfile method)
(ParallelDevicePerformanceProfile method)
NonEquilibriumMomentumExchange (class in NL.Dynamics.MolecularDynamics.NonEquilibriumMomentumExchange)
nonLinearCoefficients() (MomentTensorPotentialTraining method)
NonLinearCoefficientsParameters (class in NL.Study.MomentTensorPotential.MomentTensorPotentialFittingParameters)
nonLinearCoefficientsParameters() (MomentTensorPotentialFittingParameters method)
NonLinearParticleSwarmOptimizationParameters (class in NL.Study.MomentTensorPotential.MomentTensorPotentialFittingParameters)
nonMolecularEnergies() (CohesiveEnergyDensity method)
nonSelfconsistentUpdate() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
NonuniformGridConjugateGradientSolver (class in NL.CommonConcepts.PoissonSolvers.NonuniformGridConjugateGradientSolver)
NormalizeByArea (class in NL.CommonConcepts.Normalization)
NormalizeByLength (class in NL.CommonConcepts.Normalization)
NormalizeByNumberOfAtoms (class in NL.CommonConcepts.Normalization)
NormalizeByVolume (class in NL.CommonConcepts.Normalization)
NormConservingPseudoPotential (class in NL.Calculators.DensityFunctionalTheory.PseudoPotentials.NormConservingPseudoPotential)
noSCFDensityMatrixMethod() (AlgorithmParameters static method)
NoStorage (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyContainers)
nPparLEV() (FET2DSentaurusModelCalibration method)
nPparUEV() (FET2DSentaurusModelCalibration method)
NPTBerendsen (class in NL.Dynamics.MolecularDynamics.NPTBerendsen)
NPTBernettiBussi (class in NL.Dynamics.MolecularDynamics.NPTBernettiBussi)
NPTMartynaTobiasKlein (class in NL.Dynamics.MolecularDynamics.NPTMartynaTobiasKlein)
NRLHamiltonianParametrization (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.NRLHamiltonianParametrization)
nslices() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
NudgedElasticBand (class in NL.Dynamics.Optimization.NudgedElasticBand)
numberOf() (NudgedElasticBand method)
numberOfAdditionalBands() (KDotPExpansion1D method)
(KDotPExpansion3D method)
numberOfAnchorAtoms() (AdsorbedSurfaceGenerator method)
numberOfAngles() (RamanSpectrum method)
numberOfAtoms() (BulkConfiguration method)
(ConfigurationDataContainer method)
(DeviceConfiguration method)
(InterfaceMatch method)
(MDTrajectory method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
numberOfBands() (FET2DAtomisticParameterExtraction method)
(ProjectedPhononDensityOfStates method)
numberOfBatches() (NonLinearParticleSwarmOptimizationParameters method)
numberOfChains() (PolymerSequence method)
numberOfChannels() (MACEFittingParameters method)
numberOfColumns() (Table method)
numberOfComponents() (CosmoRSMixture method)
numberOfCosmoPoints() (CosmoSolventSurface method)
numberOfDefects() (InterfaceDefectAnalysis method)
numberOfEigenvalues() (FeastSolver method)
numberOfElectrodeAtoms() (DeviceDensityOfStates method)
numberOfElectronsTolerance() (PEXSISolver method)
numberOfGaussians() (CollectiveVariableHyperdynamics method)
numberOfGenerations() (AlloyLayer method)
numberOfGenerationsPerIteration() (NonLinearParticleSwarmOptimizationParameters method)
numberOfHistorySteps() (IterationControlParameters method)
numberOfInertiaSteps() (PEXSISolver method)
numberOfInitialLevels() (AdaptiveGrid method)
numberOfInteractions() (MACEFittingParameters method)
numberOfIntermediateImages() (AutomaticNEB method)
numberOfIterations() (NonLinearParticleSwarmOptimizationParameters method)
numberOfLayers() (Interfaces method)
numberOfMatches() (Interfaces method)
numberOfMinimalFragments() (FragmentGenerator method)
numberOfMoleFractions() (LiquidEquilibrium method)
numberOfMonomers() (PolymerSequence method)
numberOfOccupiedBands() (GWCalculator method)
numberOfParticles() (QuasiParticleConfigurationInteraction method)
numberOfPoles() (OzakiContour method)
(PEXSISolver method)
numberOfPossibleReactions() (CrosslinkConnector method)
numberOfProcessesPerFragment() (FragmentCalculator method)
numberOfProcessesPerTask() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
numberOfProcessesPerTaskResolved() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
numberOfRadialBasisFunctions() (MACEFittingParameters method)
numberOfReactionSteps() (ReactionTemplate method)
numberOfReciprocalPoints() (NumericalAccuracyParameters method)
numberOfRows() (Table method)
numberOfRules() (CoarseGrainMapper method)
numberOfSamplesFromPretrainedHead() (MACEFittingParameters method)
numberOfSelectableMonomers() (PolymerSequence method)
numberOfSpins() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
(HuckelCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
numberOfSteps() (KineticMonteCarlo method)
numberOfSymmetricDefects() (ChargedPointDefectConfiguration method)
numberOfSymmetryOperations() (ChargedPointDefectConfiguration method)
numberOfTesserae() (CosmoSolventSurface method)
numberOfUniqueMonomers() (PolymerSequence method)
numberOfUniqueSpecies() (LiquidEquilibrium method)
numberOfValenceElectrons() (BasisSet method)
(HuckelBasisParameters method)
(OpenMXBasisSet method)
(SlaterKosterOnsiteParameters method)
(VirtualCrystalBasisSet method)
numberOfVariables() (CollectiveVariableHyperdynamics method)
(HyperdynamicsBondDistortion method)
(HyperdynamicsPositionDistortion method)
(StaticHyperdynamics method)
numberOfWaves() (ExactExchangeParameters method)
numberOfWorkers() (MACEFittingParameters method)
NumericalAccuracyParameters (class in NL.Calculators.GenericParameters.NumericalAccuracyParameters)
numericalAccuracyParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(GWCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
NumericalOrbital (class in NL.Calculators.AtomicOrbitals.NumericalOrbital)
nUpBands() (FET2DSentaurusModelCalibration method)
NVEVelocityVerlet (class in NL.Dynamics.MolecularDynamics.NVEVelocityVerlet)
NVTBerendsen (class in NL.Dynamics.MolecularDynamics.NVTBerendsen)
NVTBussiDonadioParrinello (class in NL.Dynamics.MolecularDynamics.NVTBussiDonadioParrinello)
NVTNoseHoover (class in NL.Dynamics.MolecularDynamics.NVTNoseHoover)
O
objectId() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(LinkedObject method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(RestartFromTrajectory method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
objectiveFunction() (EvolutionarySQS method)
observationCount() (MarkovChain method)
occupation() (MolecularEnergySpectrum method)
(NormConservingPseudoPotential method)
occupationMethod() (NumericalAccuracyParameters method)
occupations() (BasisSet method)
(HuckelBasisParameters method)
(OpenMXBasisSet method)
(SlaterKosterOnsiteParameters method)
(VirtualCrystalBasisSet method)
offsiteParameters() (SlaterKosterTable method)
omega() (ParticleSwarmOptimizationParameters method)
omegaGroup() (PolymerSequence method)
omegaId() (PolymerSequence method)
omegaRing() (CosmoRSParameters method)
OneShotSelfConsistentBornApproximation (class in NL.Analysis.OneShotSelfConsistentBornApproximation)
oneShotSelfConsistentBornApproximation() (InelasticIVCharacteristics method)
onOffRatio() (InelasticIVCharacteristics method)
(IVCharacteristics method)
onsiteHartreeShift() (HuckelBasisParameters method)
(SlaterKosterOnsiteParameters method)
onsiteParameters() (SlaterKosterTable method)
OnsiteShifts (class in NL.Calculators.SemiEmpirical.HuckelCalculator.Parameters.OnsiteShifts)
onsiteSpinOrbitCoupling() (OpenMXBasisSet method)
onsiteSpinOrbitSplit() (BasisSet method)
(DFTBDirectory method)
(HotbitDirectory method)
(HuckelBasisParameters method)
(OpenMXBasisSet method)
(SlaterKosterOnsiteParameters method)
(VirtualCrystalBasisSet method)
onsiteSpinSplit() (DFTBDirectory method)
(HotbitDirectory method)
(HuckelBasisParameters method)
(SlaterKosterOnsiteParameters method)
OpenMXBasisSet (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.OpenMXBasisSet)
OPLSMinPotentialBuilder (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.OPLSMinPotentialBuilder)
OPLSPotentialBuilder (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.OPLSPotentialBuilder)
oplsType() (OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
opticalConductivity() (DielectricTensor method)
(OpticalSpectrum method)
OpticalDeformationPotentialSelfEnergy (class in NL.Analysis.ElectronPhononSelfEnergy)
opticalIntrabandParameters() (OpticalSpectrum method)
OpticalSpectrum (class in NL.Analysis.OpticalSpectrum)
optimizationParameters() (AutomaticNEB method)
optimizationRegionCenter() (OptimizeDeviceConfiguration method)
optimizationRegionLength() (GrainBoundaryScattering method)
(OptimizeDeviceConfiguration method)
optimize() (AlloyTrainingParameters method)
(BasisSetOptimizer method)
(CrystalInterfaceTrainingParameters method)
optimizeBasisSet() (in module NL.Calculators.DensityFunctionalTheory.LCAOCalculator.Utilities.OptimizeBasisSet)
OptimizeBulkFreeEnergy() (in module NL.Dynamics.Optimization.BulkFreeEnergyOptimizer)
optimizeCell() (OptimizeGeometryParameters method)
OptimizeDeviceConfiguration (class in NL.Study.OptimizeDeviceConfiguration)
OptimizedFFTGridSampling (class in NL.Math.RealSpace.OptimizedFFTGridSampling)
optimizedNudgedElasticBand() (MDSaddleSearch method)
optimizeForFieldDirection() (ElectricFieldConstraint method)
optimizeForOrbitalConfiguration() (BasisSetOptimizer method)
optimizeForSpeedOverMemory() (DiagonalizationSolver method)
(ELPASolver method)
OptimizeGeometry() (in module NL.Dynamics.Optimization.OptimizeGeometry)
optimizeGeometry() (SurfaceProcessSimulation method)
OptimizeGeometryParameters (class in NL.Dynamics.Optimization.OptimizeGeometryParameters)
optimizeGeometryParameters() (AlloyTrainingParameters method)
(ChargedPointDefect method)
(ContinuousRandomNetwork method)
(CrystalInterfaceTrainingParameters method)
(CrystalPropertyValidation method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HarmonicChargedPointDefect method)
(MaterialSpecifications method)
(MolecularReactionPath method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
optimizeNewState() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
OptimizeNudgedElasticBand() (in module NL.Dynamics.Optimization.OptimizeNudgedElasticBand)
optimizePosition() (InterfaceFiniteSizeCorrectionParameters method)
(IsotropicFiniteSizeCorrectionParameters method)
optimizerMethod() (OptimizeGeometryParameters method)
(SequentialImageDependentPairPotential method)
optimizeWidth() (InterfaceFiniteSizeCorrectionParameters method)
(IsotropicFiniteSizeCorrectionParameters method)
(ModelChargeCorrection method)
Option: Enable symmetry
Option: Optimizer
orbitalIndex() (ProjectionList method)
orbitalInfo() (in module NL.Analysis.LowLevelEntities)
OrbitalMoment (class in NL.Analysis.OrbitalMoment)
orbitalMoment() (OrbitalMoment method)
orbitalPermutationList() (BasisSet method)
(VirtualCrystalBasisSet method)
orbitals() (BasisSet method)
(HuckelBasisParameters method)
(MullikenPopulation method)
(OpenMXBasisSet method)
(VirtualCrystalBasisSet method)
order() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(FastFourier2DSolver method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(MethfesselPaxton method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
origin() (BravaisLattice method)
outerCutoffRadii() (MomentTensorPotentialFittingParameters method)
outerVdwShell() (RepeatESPPartialCharges method)
outline() (Scatter method)
outputRate() (VampireFieldCoolSimulation method)
overlapDistance() (GrainBoundaryGenerator method)
overlappingMolecules() (AdsorbedSurfaceGenerator static method)
overlapRatio() (MolecularConfigurationsParameters method)
OverlayLayout (class in NL.GUI.Graphics.Plotter.Layouts.OverlayLayout)
owner() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
oxideMaterialName() (FET2DDeviceSetupParameters method)
OzakiContour (class in NL.CommonConcepts.Contours.OzakiContour)
P
paddingLength() (MoleculeConfiguration method)
PairPotential (class in NL.Calculators.SemiEmpirical.HuckelCalculator.PairPotential)
pairPotentials() (DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(DFTBDirectory method)
(HotbitDirectory method)
(HuckelCalculator method)
(HuckelHamiltonianParametrization method)
(NRLHamiltonianParametrization method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
(SlaterKosterHamiltonianParametrization method)
(StrainNiquetHamiltonianParametrization method)
ParallelConjugateGradientSolver (class in NL.CommonConcepts.PoissonSolvers.ParallelConjugateGradientSolver)
ParallelDevicePerformanceProfile (class in NL.Calculators.PerformanceProfile)
ParallelEnergyAndForces() (in module NL.Dynamics.Utilities)
ParallelMapConfigurations() (in module NL.CommonConcepts.Utilities.ParallelMapConfigurations)
ParallelParameters (class in NL.Calculators.GenericParameters.ParallelParameters)
parallelParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
Parameter: \eta_{max}
Parameter: Fit order
Parameter: n_\eta
ParameterGrid (class in NL.CommonConcepts.ParameterGrid)
Parameters for force and stress minimization
parameters() (Acidity method)
(CosmoRealGas method)
(CosmoRealSolid method)
(CosmoRealSolvent method)
(CurveFit method)
(GasSolubility method)
(LiquidEquilibrium method)
(NRLHamiltonianParametrization method)
(PartitionCoefficient method)
(SolidSolubility method)
(StrainNiquetModelParameters method)
(VaporPressure method)
parameterSets() (CosmoRSParameterSets method)
params() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
parent() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
PartialCharges (class in NL.Analysis.PartialCharges)
partialCharges() (BulkConfiguration method)
(ConfigurationDataContainer method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(RepeatESPPartialCharges method)
(SurfaceConfiguration method)
PartialElectronDensity (class in NL.Analysis.PartialElectronDensity)
PartialStructureFactor (class in NL.Dynamics.MolecularDynamics.Analysis.NeutronScattering)
particleDescriptors() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
ParticleIdentifier (class in tremolox.potentials.particleidentifier)
particleNumberProbabilityDistribution() (SemiGrandCanonicalTransitionMatrixHook method)
particleShapeFactor() (VampireConfigurationParameters method)
particleSize() (VampireConfigurationParameters method)
ParticleSwarmOptimizationParameters (class in NL.Study.MomentTensorPotential.MomentTensorPotentialFittingParameters)
particleSwarmOptimizationParameters() (NonLinearParticleSwarmOptimizationParameters method)
ParticleType (class in tremolox.potentials.particletype)
ParticleType.TagCheck (class in tremolox.potentials.particletype)
PartitionCoefficient (class in NL.Calculators.CosmoRS.PartitionCoefficient)
partitionCoefficient() (PartitionCoefficient method)
passivateElectrodeSurfaces() (GrainBoundaryScattering method)
(OptimizeDeviceConfiguration method)
passivationParameters() (FragmentGenerator method)
patience() (MACEFittingParameters method)
pawGridTolerance() (NumericalAccuracyParameters method)
peltierCoefficient() (TransmissionSpectrum method)
percentage() (AlloyLayer method)
percentages() (AlloyTrainingParameters method)
performDeviceOptimization() (OptimizeDeviceConfiguration method)
performOptimization() (NonLinearCoefficientsParameters method)
periodicBoundaries() (BulkConfiguration static method)
(DeviceConfiguration static method)
(MoleculeConfiguration static method)
(SurfaceConfiguration static method)
PeriodicBoundaryCondition (class in NL.CommonConcepts.PoissonSolvers.PoissonSolver)
periodicBoundaryConditions() (VampireConfigurationParameters method)
periodicChargeCorrection() (ChargedPointDefect method)
(MaterialSpecifications method)
PeriodicTableElement (class in NL.CommonConcepts.PeriodicTable)
permittivity() (FET2DAtomisticParameterExtraction method)
persist() (Table method)
PEXSISolver (class in NL.CommonConcepts.DensityMatrixMethods.PEXSISolver)
phaseFactor() (DeformationPotential method)
phiAngles() (MagneticAnisotropy method)
(MagneticAnisotropyEnergy method)
PhononBandstructure (class in NL.Analysis.PhononBandstructure)
phononBandstructure() (CrystalPropertyValidation method)
phononCalculator() (CalculatedChemicalPotential method)
(DefectDiffusivity method)
(HarmonicChargedPointDefect method)
(MaterialSpecifications method)
(PristineConfiguration method)
PhononDensityOfStates (class in NL.Analysis.PhononDensityOfStates)
phononDensityOfStates() (ChargedPointDefectConfiguration method)
(PristineConfiguration method)
phononEigensystem() (DynamicalMatrix method)
phononEigenvectors() (DielectricTensor method)
phononEnergies() (DeformationPotential method)
(DielectricTensor method)
(ElectronPhononCoupling method)
(ElectroOpticalTensor method)
(GrueneisenCoefficient method)
(InelasticTransmissionSpectrum method)
(Mobility method)
phononEnergy() (OpticalDeformationPotentialSelfEnergy method)
phononModes() (DeformationPotential method)
(DielectricTensor method)
(ElectronPhononCoupling method)
(ElectroOpticalTensor method)
(InelasticTransmissionSpectrum method)
(Mobility method)
(RamanSpectrum method)
PhononTransmissionSpectrum (class in NL.Analysis.PhononTransmissionSpectrum)
phononWaveNumbers() (DielectricTensor method)
(ElectroOpticalTensor method)
(RamanSpectrum method)
Photocurrent (class in NL.Analysis.Photocurrent)
photonEnergies() (Photocurrent method)
photonMediatedTransmission() (Photocurrent method)
photonPolarization() (Photocurrent method)
PiezoelectricTensor (class in NL.Analysis.PiezoelectricTensor)
pkaOffset() (CosmoRSParameters method)
pkaScale() (CosmoRSParameters method)
planeIndices() (Interfaces method)
PlaneWaveCalculator (class in NL.Calculators.DensityFunctionalTheory.PlaneWaveCalculator.PlaneWaveCalculator)
Plot (class in NL.GUI.Graphics.Plotter.IO.Plot)
plotEnergyvsVolume() (CrystalPropertyValidation method)
PlotFrame (class in NL.GUI.Graphics.Plotter.Layouts.PlotFrame)
PlotModel (class in NL.GUI.Graphics.Plotter.PlotModel)
plotter() (PlotModel method)
plotters() (GridLayout method)
(OverlayLayout method)
(PlotFrame method)
PlumedMetadynamics (class in NL.Dynamics.MolecularDynamics.PlumedMetadynamics)
pnpdUpdateInterval() (SemiGrandCanonicalTransitionMatrixHook method)
pointDefect() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(HarmonicChargedPointDefect method)
(NamedPointDefect method)
PointDefectLuminescence (class in NL.Study.PointDefectConfigurationCoordinates.PointDefectLuminescence)
pointDefects() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
poissonRatio() (ElasticConstants method)
poissonSolver() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
polarAngleList() (RamanSpectrum method)
polarity() (DielectricTensor method)
polarizabilityCompressionParameter() (GWCalculator method)
Polarization (class in NL.Analysis.Polarization)
polarizationCartesianDirections() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
PolarizationOrbital (class in NL.Calculators.AtomicOrbitals.PolarizationOrbital)
polarizationOrthogonal() (RamanSpectrum method)
PolarizationParameters (class in NL.Analysis.Polarization)
polarizationParameters() (ElectricFieldConstraint method)
polarizationsIn() (RamanSpectrum method)
polarizationsOut() (RamanSpectrum method)
polarPhononSplittingParameters() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
PolymerEquilibration (class in NL.Applications.Polymers.PolymerEquilibration)
PolymerMonteCarloBuilder (class in NL.Applications.Polymers.PolymerMonteCarloBuilder)
PolymerSegmentAnalyzer (class in NL.Applications.Polymers.Analysis.PolymerAnalysis)
PolymerSequence (class in NL.Applications.Polymers.PolymerSequence)
polymerTags() (CohesiveEnergyDensity method)
(EndToEndDistances method)
(FreeVolume method)
(MolecularOrderParameter method)
(PolymerSegmentAnalyzer method)
(RadiusOfGyration method)
PolynomialFit (class in NL.GUI.Graphics.Plotter.PlotItems.PolynomialFit)
population() (CrystalStructurePrediction method)
(EvolutionarySQS method)
populationSize() (AlloyLayer method)
(NonLinearParticleSwarmOptimizationParameters method)
pOrbitalShift() (PseudoPotentialProjectorShift method)
position() (AttributesLabel method)
(Label method)
PositionRestraint (class in NL.Dynamics.Constraints.PositionRestraint)
positions() (Arrow method)
(InterfaceDefectAnalysis method)
(Measure method)
possibleTransition() (ChargedPointDefectConfiguration method)
postStepHook() (OptimizeGeometryParameters method)
postStepHooks() (HookFunctions method)
potentialBarrier() (StaticHyperdynamics method)
potentialEnergies() (ConfigurationDataContainer method)
(MDTrajectory method)
(NudgedElasticBand method)
potentialName() (PartialCharges method)
potentialProfile() (FiniteBiasSpinTransferTorque method)
potentialProfileCoordinates() (FiniteBiasSpinTransferTorque method)
potentialProfileValues() (FiniteBiasSpinTransferTorque method)
PPCGSolver (class in NL.Calculators.DensityFunctionalTheory.PlaneWaveCalculator.IterativeEigensolvers.PPCGSolver)
precision() (Measure method)
preconditioner() (IterationControlParameters method)
predictEnergyError() (MTPErrorPredictionParameters method)
predictForcesError() (MTPErrorPredictionParameters method)
preRelaxationCalculator() (ChargedPointDefectConfiguration method)
preRelaxationParameters() (ChargedPointDefectConfiguration method)
pressure() (ConfigurationDataContainer method)
pressureEntropy() (IdealGasThermoChemistry method)
pressures() (ConfigurationDataContainer method)
(MDTrajectory method)
pressureTensor() (ConfigurationDataContainer method)
pressureTensors() (MDTrajectory method)
preStepHook() (OptimizeGeometryParameters method)
preStepHooks() (HookFunctions method)
pretrainedHeadTrainFile() (MACEFittingParameters method)
previewConfiguration() (PolymerMonteCarloBuilder method)
primitiveConfiguration() (EffectiveBandstructure method)
primitiveLayerExtensions() (RealSpaceSelfEnergyPDOS method)
primitiveVectors() (AllElectronDensity method)
(BlochState method)
(BravaisLattice method)
(BulkConfiguration method)
(DeviceConfiguration method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(STM method)
(SurfaceConfiguration method)
(TransmissionEigenstate method)
principal() (NormConservingPseudoPotential method)
principalQuantumNumber() (ConfinedOrbital method)
(HydrogenOrbital method)
(SlaterOrbital method)
printCompleteSpilling() (BasisSetOptimizer method)
printTable() (ElectronicInverseParticipationRatio method)
(VibrationalInverseParticipationRatio method)
printTotalTypes() (OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
printUsedTypes() (OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
pristine() (InterfaceDefectAnalysis method)
PristineConfiguration (class in NL.Defects.ChargedPointDefects.PristineConfiguration)
pristineConfiguration() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(MaterialSpecifications method)
pristineConfigurationCalculator() (ChargedPointDefect method)
pristineFermiLevel() (ChargedPointDefect method)
pristineSymmetry() (PristineConfiguration method)
pristineSymmetryData() (ChargedPointDefect method)
(HarmonicChargedPointDefect method)
pristineTotalEnergy() (ChargedPointDefect method)
Private key file
processesAndThreads() (ParallelDevicePerformanceProfile method)
processesPerBiasPoint() (ParallelParameters method)
processesPerCalculation() (ActiveLearningSimulation method)
processesPerContourPoint() (GreensFunction method)
(SparseGreensFunction method)
processesPerDisplacement() (BornEffectiveChargeParameters method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(HamiltonianDerivatives method)
(SusceptibilityDerivatives method)
processesPerIndividual() (NonLinearParticleSwarmOptimizationParameters method)
(ParallelParameters method)
processesPerKPoint() (Bandstructure method)
(DensityOfStates method)
processesPerKpoint() (DiagonalizationSolver method)
(ELPASolver method)
(PlaneWaveCalculator method)
processesPerNebImage() (ParallelParameters method)
ProcessesPerNode (class in NL.ComputerScienceUtilities.NLFlag._NLFlag)
processesPerPole() (PEXSISolver method)
processesPerSaddleSearch() (ParallelParameters method)
processesPerXAlternatives() (ParallelParameters class method)
processIsMaster() (in module NL.ComputerScienceUtilities.MPIUtilities)
processVariables() (FET2DSentaurusDeviceCharacteristics method)
productConfiguration() (HTSTEvent method)
productEnergy() (HTSTEvent method)
productFrequencies() (HTSTEvent method)
products() (MolecularReactionPath method)
productSpecies() (Acidity method)
profileResolution() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
ProjectedDensityOfStates (class in NL.Analysis.ProjectedDensityOfStates)
projectedDos() (InterfaceDefectAnalysis method)
projectedEffectiveBandstructures() (EffectiveBandstructure method)
ProjectedLocalDensityOfStates (class in NL.Analysis.ProjectedLocalDensityOfStates)
projectedMagneticMoments() (HysteresisLoop method)
ProjectedPhononDensityOfStates (class in NL.Analysis.ProjectedPhononDensityOfStates)
Projection (class in NL.Analysis.Projection)
Projection Plot
Projection point
Projection type
projection() (PlotFrame method)
(PlotModel method)
ProjectionGenerator (class in NL.Analysis.ProjectionGenerator)
ProjectionList (class in NL.Analysis.ProjectionList)
projectionList() (MolecularEnergySpectrum method)
(SurfaceBandstructure method)
projections() (EffectiveBandstructure method)
(FatBandstructure method)
(MagneticAnisotropyEnergy method)
(ProjectedDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(RealSpaceSelfEnergyPDOS method)
projectionWeights() (MagneticAnisotropyEnergy method)
projectorShift() (BasisSet method)
(OpenMXBasisSet method)
(VirtualCrystalBasisSet method)
prune() (MDTrajectory method)
pseudopotential() (BasisSet method)
(OpenMXBasisSet method)
(VirtualCrystalBasisSet method)
PseudoPotentialProjectorShift (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.BasisSet)
PulayMixer (class in NL.Calculators.GenericParameters.MixerParameters.PulayMixer)
Q
qatkBands() (FET2DAtomisticParameterExtraction method)
(FET2DSentaurusModelCalibration method)
QEqAtomicCharges (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.EEMAtomicCharges)
QNumbers (class in NL.Dynamics.MolecularDynamics.Analysis.QNumbers)
qNumbers() (QNumbers method)
qpoint() (DielectricTensor method)
(RamanSpectrum method)
qpoints() (DeformationPotential method)
(ElectronPhononCoupling method)
(GrueneisenCoefficient method)
(InelasticTransmissionSpectrum method)
(Mobility method)
(PhononBandstructure method)
(PhononTransmissionSpectrum method)
(ProjectedPhononDensityOfStates method)
(VibrationalInverseParticipationRatio method)
qpointsCartesian() (ElectronPhononCoupling method)
qPointsGrid() (CrystalThermoChemistry method)
qpointsWeights() (PhononTransmissionSpectrum method)
qRange() (NeutronScattering method)
(PartialStructureFactor method)
(XRayScattering method)
qRoute() (DeformationPotential method)
quadrupoleMoments() (ElectricFieldGradients method)
QuantumATKMTPPotential (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.PretrainedMTPParameters)
quantumNumber() (BlochState method)
(Eigenstate method)
(TransmissionEigenstate method)
quantumNumberReference() (BlochState method)
QuasiParticleConfigurationInteraction (class in NL.Analysis.ConfigurationInteraction.QuasiParticleConfigurationInteraction)
quenchRate() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
quenchTemperature() (EmpiricalAmorphizationMethod method)
(MolecularDynamicsMeltQuench method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
queryResult() (TremoloXCalculator method)
quickOptimizerCalculator() (MaterialSpecifications method)
R
radialCutoffRadius() (ConfinedOrbital method)
(HydrogenOrbital method)
RadialDistribution (class in NL.Dynamics.MolecularDynamics.Analysis.RadialDistribution)
radialFunctionOrder() (NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
radialGrid() (NumericalOrbital method)
radialStepSize() (ConfinedOrbital method)
(HydrogenOrbital method)
(NumericalAccuracyParameters method)
(NumericalOrbital method)
radius() (RadiusOfGyration method)
(SphereRegion method)
RadiusOfGyration (class in NL.Applications.Polymers.Analysis.PolymerAnalysis)
raiseDistributionError() (AdsorbedSurfaceGenerator method)
RamanSpectrum (class in NL.Analysis.RamanSpectrum)
ramanSpectrum() (RamanSpectrum method)
ramanTensor() (RamanSpectrum method)
RandomBlochWaveInitialization (class in NL.Calculators.DensityFunctionalTheory.PlaneWaveCalculator.IterativeEigensolvers.IterativeEigensolver)
RandomDirection (class in NL.Dynamics.SaddleOptimization.DirectionGenerators)
RandomDisplacementsParameters (class in NL.Study.MomentTensorPotential.RandomDisplacementsParameters)
randomSeed() (AlloyLayer method)
(AlloyTrainingParameters method)
(ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(ContinuousRandomNetwork method)
(CrystalInterfaceTrainingParameters method)
(EmpiricalAmorphizationMethod method)
(ForceBiasMonteCarlo method)
(ForceBiasMonteCarloNPTBerendsen method)
(in module NL.ComputerScienceUtilities.ParallelTools.ParallelTools)
(MACEFittingParameters method)
(MaterialSpecifications method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsMeltQuench method)
(MomentTensorPotentialTraining method)
(NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
(PolymerSequence method)
(RandomDisplacementsParameters method)
(SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
RandomSpin (class in NL.CommonConcepts.Configurations.InitialSpin)
rankFits() (MomentTensorPotentialTraining method)
rankTolerance() (AdaptiveHistoryRestart method)
rateMatrix() (MarkovChain method)
ratio() (FreeVolume method)
ratioReacted() (CrosslinkConnector method)
rattle() (AlloyTrainingParameters method)
(CrystalInterfaceTrainingParameters method)
rattleAtomicCoordinates() (ChargedPointDefectConfiguration method)
rAverage() (CosmoRSParameters method)
raw() (Table method)
rCut() (RepeatESPPartialCharges method)
reactant() (MolecularReactionPath method)
reactantConfiguration() (HTSTEvent method)
reactantEnergy() (HTSTEvent method)
reactantFrequencies() (HTSTEvent method)
reactantSpecies() (Acidity method)
reactedConfiguration() (CrosslinkConnector method)
reactionCoordinates() (NudgedElasticBand method)
reactionPath() (MolecularReactionPath method)
reactions() (ReactionTemplate method)
reactionSteps() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
ReactionTemplate (class in NL.Applications.Polymers.Crosslinking.ReactionTemplate)
readMetatext() (in module NL.IO.NLSaveUtilities)
readTrainingData() (in module NL.Study.MomentTensorPotential.Utilities)
readVampireCurieTemperature() (in module NL.SpinDynamics.VampireOutput)
readVampireHysteresisLoop() (in module NL.SpinDynamics.VampireOutput)
readVampireTrajectory() (in module NL.SpinDynamics.VampireOutput)
RealAxisContour (class in NL.CommonConcepts.Contours.RealAxisContour)
realAxisInfinitesimal() (RealAxisContour method)
realAxisKbtPaddingFactor() (RealAxisContour method)
realAxisPointDensity() (RealAxisContour method)
realRefractiveIndex() (ElectroOpticalTensor method)
realSpaceDynamicalMatrix() (DynamicalMatrix method)
RealSpaceSelfEnergyPDOS (class in NL.Analysis.RealSpaceSelfEnergyPDOS)
realSusceptibility() (DielectricTensor method)
(OpticalSpectrum method)
ReaxFFAtomicCharges (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.EEMAtomicCharges)
ReaxFFPotential (class in tremolox.potentials.potentials)
recalculateTrainingData() (TrainingSet method)
reciprocalEnergyCutoff() (NumericalAccuracyParameters method)
reciprocalSpaceDynamicalMatrix() (DynamicalMatrix method)
reciprocalVectors() (BravaisLattice method)
RecursionSelfEnergy (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyCalculators)
redistributeOverlappingMolecules() (AdsorbedSurfaceGenerator method)
reduce() (BulkConfiguration method)
reduceBySymmetry() (GrainBoundaryGenerator method)
reference() (LiquidThermodynamicIntegrationHook method)
(ReversibleScalingThermodynamicIntegrationHook method)
(SolidThermodynamicIntegrationHook method)
referenceCalculator() (ActiveLearningSimulation method)
(PristineConfiguration method)
ReferenceChemicalPotential (class in NL.Defects.ChargedPointDefects.ChemicalPotentials.ReferenceChemicalPotential)
referenceConfiguration() (AtomicChemicalPotential method)
(CalculatedChemicalPotential method)
(CrystalPropertyValidation method)
referenceConfigurations() (AlloyTrainingParameters method)
(CrystalInterfaceTrainingParameters method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
(TrainingSet method)
referenceElastic() (CrystalPropertyValidation method)
referenceElectrode() (GatePotentialAlignment method)
referenceEnergy() (CrystalPropertyValidation method)
referenceEquationOfStateParameters() (DeltaTest method)
referenceFreeEnergy() (LiquidThermodynamicIntegrationHook method)
(ReversibleScalingThermodynamicIntegrationHook method)
(SolidThermodynamicIntegrationHook method)
referencePhononBandstructure() (CrystalPropertyValidation method)
referenceTemperature() (BaseChemicalPotential method)
(CalculatedChemicalPotential method)
(ReferenceChemicalPotential method)
referenceVolume() (CrystalPropertyValidation method)
refine() (NudgedElasticBand method)
refinement() (Mobility method)
reflectionCoefficients() (GrainBoundaryScattering method)
reflectivity() (DielectricTensor method)
(OpticalSpectrum method)
refractiveIndex() (DielectricTensor method)
registry() (LinkedObject static method)
regularization() (NonLinearCoefficientsParameters method)
regularizationParameter() (AndersonMixer method)
RegularKpointGrid (class in NL.Math.RegularKpointGrid)
reinterpolate() (NudgedElasticBand method)
relativeMagneticMoments() (MagneticAnisotropy method)
relativeMagnetizations() (HysteresisLoop method)
(MagneticAnisotropy method)
(SpinDynamicsCurieTemperature method)
relativeReactionProbability() (CrosslinkReaction method)
relativeRootMeanSquareError() (RepeatESPPartialCharges method)
relativeScreeningTolerance() (ExactExchangeParameters method)
relativeTolerance() (GeneralizedDavidsonSolver method)
(PPCGSolver method)
relaxationCalculator() (MaterialSpecifications method)
(MultilayerBuilder method)
relaxationLength() (MultilayerBuilder method)
relaxationParameters() (ChargedPointDefectConfiguration method)
relaxAtomicCoordinates() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
RelaxDimer() (in module NL.Dynamics.SaddleOptimization.DimerMethod)
RelaxDimerParameters (class in NL.Dynamics.SaddleOptimization.RelaxDimerParameters)
relaxedGrainBoundaryDevice() (GrainBoundaryScattering method)
RelaxLanczos() (in module NL.Dynamics.SaddleOptimization.OptimizeSaddle)
remanence() (HysteresisLoop method)
Remove line
removeAnalysis() (IVCharacteristics method)
removeAnchorAtom() (AdsorbedSurfaceGenerator method)
removeAtoms() (CrosslinkReaction method)
removeBonds() (CrosslinkReaction method)
removeDoping() (in module NL.CommonConcepts.Configurations.Doping)
removeDrainSourceVoltage() (InelasticIVCharacteristics method)
(IVCharacteristics method)
RemoveElementFromSubstrate (class in NL.Study.SurfaceProcessSimulation)
removeGateSourceVoltage() (InelasticIVCharacteristics method)
(IVCharacteristics method)
removeItem() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(GridLayout method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(OverlayLayout method)
(PlotModel method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
removeLayer() (Interfaces method)
removeMeasurementHook() (HookFunctions method)
removeMolecule() (AdsorbedSurfaceGenerator method)
removeParticleType() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
removePostStepHook() (HookFunctions method)
removePotential() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
removePreStepHook() (HookFunctions method)
removeSubscriber() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
removeTags() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
repeat() (AlloyConfiguration method)
(BulkConfiguration method)
(DeviceConfiguration method)
(in module NL.CommonConcepts.Configurations.GeometryOperations.Repeat)
(SurfaceConfiguration method)
RepeatESPPartialCharges (class in NL.Analysis.RepeatESPPartialCharges)
repetition() (ComplexBandstructure method)
repetitions() (CalculatedChemicalPotential method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(HamiltonianDerivatives method)
(InterfaceDefectAnalysis method)
replaceItem() (GridLayout method)
(OverlayLayout method)
Repulsive12Potential (class in tremolox.potentials.potentials)
requestedNumberOfProcessesPerFragment() (FragmentCalculator method)
requiredDefects() (Defects method)
resample() (MultiLineResampler method)
resampler() (Density method)
reservoirPressure() (ForceBiasMonteCarloNPTBerendsen method)
reservoirPressures() (ConfigurationDataContainer method)
(MDTrajectory method)
reservoirTemperature() (ForceBiasMonteCarlo method)
(ForceBiasMonteCarloNPTBerendsen method)
(StaticMonteCarlo method)
reservoirTemperatures() (ConfigurationDataContainer method)
(MDTrajectory method)
reset() (ARTnSaddleSearch method)
(HypersphereDirection method)
(LanczosSaddleSearch method)
(MDSaddleSearch method)
(RandomDirection method)
resetConstraintCorrections() (NudgedElasticBand method)
resetOptimizationState() (NudgedElasticBand method)
residualChemicalPotential() (CosmoRealSolvent method)
resistances() (GrainBoundaryScattering method)
resistivityTensor() (Mobility method)
resistivityTensorConstantMeanFreePath() (Mobility method)
resistivityTensorConstantRelaxationTime() (Mobility method)
resistivityTensorTimesConstantMeanFreePath() (Mobility method)
resistivityTensorTimesConstantRelaxationTime() (Mobility method)
resolutionRatio() (AutomaticNEB method)
restartFromLastCheckpoint() (MACEFittingParameters method)
RestartFromTrajectory (class in NL.Dynamics.Utilities)
restartSimulation() (ActiveLearningSimulation method)
restartStrategy() (OptimizeGeometryParameters method)
(PulayMixer method)
restoreOptimizerState() (RestartFromTrajectory method)
restrainCharges() (RepeatESPPartialCharges method)
restrainWeights() (RepeatESPPartialCharges method)
result() (OptimizeDeviceConfiguration method)
results() (InelasticIVCharacteristics method)
(IVCharacteristics method)
resultsDirectory() (MACEFittingParameters method)
resultsToTransfer() (FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
resume() (ChargedPointDefect method)
(HarmonicChargedPointDefect method)
retrainThreshold() (ActiveLearningSimulation method)
reverseBarrier() (HTSTEvent method)
(NudgedElasticBand method)
reversePrefactor() (HTSTEvent method)
reverseRate() (HTSTEvent method)
ReversibleScalingThermodynamicIntegrationHook (class in NL.Dynamics.MolecularDynamics.ThermodynamicIntegrationHook)
rgbColor() (AlloySite method)
(PeriodicTableElement method)
Rhombohedral (class in NL.CommonConcepts.Configurations.BravaisLattice)
ridgeRegressionCrossValidation() (MomentTensorPotentialFittingParameters method)
ridgeRegressionRegularization() (MomentTensorPotentialFittingParameters method)
RigidBody (class in NL.Dynamics.Constraints.RigidBody)
rmsSegmentDistance() (PolymerSegmentAnalyzer method)
RollingAverage (class in NL.GUI.Graphics.Plotter.PlotItems.RollingAverage)
rotate() (in module NL.CommonConcepts.Configurations.GeometryOperations.Rotate)
rotateToPureSpinStates() (ShockleyReadHallRecombination method)
rotationalEntropy() (IdealGasThermoChemistry method)
rotationalOrder() (MolecularOrderParameter method)
rotationAngle() (GrainBoundaryGenerator method)
rotationAxis() (GrainBoundaryGenerator method)
route() (Bandstructure method)
(EffectiveBandstructure method)
(FatBandstructure method)
(PhononBandstructure method)
(SurfaceBandstructure method)
rrPeriod() (PPCGSolver method)
RSL2Potential (class in tremolox.potentials.potentials)
run() (AdaptiveKineticMonteCarlo method)
(ARTnSaddleSearch method)
(AutomaticNEB method)
(LanczosSaddleSearch method)
(MDSaddleSearch method)
runAsSubProcess() (ParallelDevicePerformanceProfile method)
runCrosslinking() (CrosslinkBuilder method)
runEquilibration() (ForceCappedEquilibration method)
runMolecularDynamics() (ActiveLearningSimulation method)
runOptimizeGeometry() (ActiveLearningSimulation method)
runOptimizeNudgedElasticBand() (ActiveLearningSimulation method)
runPackmol() (in module NL.CommonConcepts.Configurations.Builders.Packmol.Packmol)
runTimeStampedForceBiasMonteCarlo() (ActiveLearningSimulation method)
runVampireInSubprocess() (in module NL.SpinDynamics.VampireExecution)
S
saddleConfiguration() (HTSTEvent method)
(MDSaddleSearch method)
saddleConfigurationGuess() (MDSaddleSearch method)
saddleEnergy() (HTSTEvent method)
saddleFrequencies() (HTSTEvent method)
SaddleSearchParameters (class in NL.Dynamics.SaddleOptimization.SaddleSearch)
safeSetExpression() (CurveFit method)
safeSetXExpression() (TransformedLine method)
safeSetYExpression() (TransformedLine method)
sameFormationEnergyCalculators() (ChargedPointDefectConfiguration method)
sample() (AlloyConfiguration method)
(AlloySite method)
sampleCisTrans() (MolecularConfigurationsParameters method)
sampleConstraintFunction() (STM method)
sampleCount() (SemiGrandCanonicalTransitionMatrixHook method)
sampleSize() (AlloyTrainingParameters method)
(CrystalInterfaceTrainingParameters method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
(TrainingSet method)
sampling() (FermiSurface method)
(GridSampling method)
(MultiLineResampler method)
save() (in module NL.GUI.Graphics.Plotter.Utilities.Scripting)
saveDisplacedConfigurations() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
saveForCpu() (MACEFittingParameters method)
SaveInMemory (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyContainers)
saveOptimizationState() (NudgedElasticBand method)
saveParameterSet() (CosmoRSParameterSets method)
saveScatteringStates() (ScatteringStates method)
saveSelfEnergies() (DirectSelfEnergy method)
(KrylovSelfEnergy method)
(RecursionSelfEnergy method)
(SparseRecursionSelfEnergy method)
saveToFileAfterUpdate() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(ShockleyReadHallRecombination method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
saveVerbositySettings() (in module NL.ComputerScienceUtilities.Logging.NLLogger)
scale() (AllElectronDensity method)
(Axis method)
(BlochState method)
(Contour method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
scaledCouplingMatrix() (HeisenbergExchange method)
scaledSpins() (MomentTensorPotentialTraining method)
scalePartialCharges() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
scalePrimitiveVectors() (BulkConfiguration method)
scaleVolume() (BulkConfiguration method)
scaling() (Scatter method)
(WeightedLine method)
scalingFactor() (NonuniformGridConjugateGradientSolver method)
scalingType() (MACEFittingParameters method)
scanOverNonLinearCoefficients() (in module NL.Study.MomentTensorPotential.MomentTensorPotentialFittingParameters)
Scatter (class in NL.GUI.Graphics.Plotter.PlotItems.Scatter)
ScatteringStates (class in NL.Calculators.GenericParameters.DeviceAlgorithms)
scfConverged() (ChargedPointDefectConfiguration method)
scfInitialGuess() (FIRE method)
(LBFGS method)
(VelocityProjectionOptimization method)
scfRestartStepLength() (AlgorithmParameters method)
(DeviceAlgorithmParameters method)
schedulerPatience() (MACEFittingParameters method)
schottkyBarrier() (FET2DAtomisticParameterExtraction method)
score() (InterfaceMatch method)
screeningLength() (DDHCustomExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
sdDop() (FET2DDeviceSetupParameters method)
secondaryDefectGenerator() (DefectPairGenerator method)
secondaryReactionMap() (CrosslinkReaction method)
secondAtomTag() (HyperdynamicsBondDistortion method)
SecondHarmonicsGenerationSusceptibility (class in NL.Analysis.SecondHarmonicsGenerationSusceptibility)
secondNearestNeighbor() (MaterialSpecifications method)
secondProductMolecule() (MolecularReactionPath method)
seebeckCoefficient() (Mobility method)
(TransmissionSpectrum method)
seebeckCoefficientTensor() (Mobility method)
segmentPositions() (PolymerSegmentAnalyzer method)
selectedItems() (PlotModel method)
selectionBasisSize() (ExtrapolationSelectionParameters method)
selectionDetails() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
selectNEBByBarrier() (in module NL.Defects.Migration.DefectMigrationPaths)
SelfDiffusion (class in NL.Dynamics.MolecularDynamics.Analysis.SelfDiffusion)
selfEnergyCalculator() (GrainBoundaryScattering method)
(IVCharacteristics method)
selfEnergyCalculatorComplex() (DeviceAlgorithmParameters method)
selfEnergyCalculatorReal() (DeviceAlgorithmParameters method)
SemiCircleContour (class in NL.CommonConcepts.Contours.SemiCircleContour)
SemiEmpiricalCalculator (class in NL.Calculators.SemiEmpirical.SemiEmpiricalCalculator)
SemiGrandCanonicalMonteCarloHook (class in NL.Dynamics.MonteCarlo.SemiGrandCanonicalMonteCarloHook)
SemiGrandCanonicalTransitionMatrixHook (class in NL.Dynamics.MonteCarlo.SemiGrandCanonicalTransitionMatrixHook)
sentaurusMaterialName() (MaterialSpecifications method)
SentaurusMaterialsWorkbench.MaterialSpecifications.MaterialSpecificationsDatabase
module
sequence() (PolymerSequence method)
SequentialImageDependentPairPotential (class in NL.Dynamics.Optimization.InterpolationAlgorithms)
setAcousticSumRule() (DynamicalMatrixParameters method)
setAlignment() (AttributesLabel method)
(Label method)
setAllGPUAcceleration() (TremoloXCalculator method)
setAlpha() (Average method)
(Contour method)
(CurveFit method)
(Density method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(WeightedLine method)
setAlphas() (HorizontalStackedFill method)
(VerticalStackedFill method)
setAntoineA() (CosmoRealSpecies method)
setAntoineB() (CosmoRealSpecies method)
setAntoineC() (CosmoRealSpecies method)
setArrowScale() (Arrow method)
setAtomicDisplacement() (DynamicalMatrixParameters method)
setAutoScaleIncludeZero() (Axis method)
setAutoscalePadding() (Axis method)
setBackgroundColor() (Framing method)
setBasisSet() (DeviceLCAOCalculator method)
(DeviceSlaterKosterCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SlaterKosterCalculator method)
setBasisSize() (MomentTensorPotentialFittingParameters method)
setBoilingPoint() (CosmoRealSpecies method)
setBondList() (DynamicalMatrixParameters method)
setBonds() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
setBorders() (Framing method)
setBoundaryCondition() (RollingAverage method)
setBounds() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
setBoundsVisible() (Average method)
(CurveFit method)
(PolynomialFit method)
setBoxOn() (AttributesLabel method)
(Label method)
setBravaisLattice() (BulkConfiguration method)
(NudgedElasticBand method)
setBroadening() (Density method)
setCalculator() (BulkConfiguration method)
(CrystalPropertyValidation method)
(DeviceConfiguration method)
(DimerConfiguration method)
(DynamicalMatrixParameters method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
setCartesianCoordinates() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
setCharge() (ParticleType method)
setCheckpointHandler() (CombinedCalculator method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setCleavePlane() (Interfaces method)
setColor() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(WeightedLine method)
setColorBarVisible() (Contour method)
setColorMap() (Contour method)
(Density method)
(Scatter method)
(WeightedLine method)
setColorMode() (Contour method)
(Density method)
(Scatter method)
(WeightedLine method)
setColors() (Contour method)
(HorizontalStackedFill method)
(LineGroup method)
(Scatter method)
(VerticalStackedFill method)
setConditions() (CurveFit method)
setConstantTerms() (MomentTensorPotentialFittingParameters method)
setConstrainBravaisLattice() (OptimizeGeometryParameters method)
setConstrainElectrodes() (DynamicalMatrixParameters method)
setConstraints() (DynamicalMatrixParameters method)
(HalgrenLipscomb method)
(ImageDependentPairPotential method)
(LinearInterpolation method)
(OptimizeGeometryParameters method)
(SequentialImageDependentPairPotential method)
setCorrectionExtension() (DeviceLCAOCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
setCoulombSolver() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
setCutoffFunction() (MomentTensorPotentialFittingParameters method)
setDampingFactor() (GrimmeDFTD2 method)
setDampingFactor6() (GrimmeDFTD3 method)
setDampingFactor8() (GrimmeDFTD3 method)
setData() (Average method)
(Contour method)
(CurveFit method)
(Density method)
(HorizontalBar method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalLine method)
(WeightedLine method)
setDataTags() (MomentTensorPotentialFittingParameters method)
setDensity() (CosmoRealSpecies method)
setDescription() (MaterialSpecifications method)
setDetailLevel() (AttributesLabel method)
setDielectricRegions() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
setDimensions() (GridLayout method)
setDisableStress() (OptimizeGeometryParameters method)
setDisplacement() (Interfaces method)
setDisplay() (GridData method)
setDoInitialLoadBalancing() (TremoloXCalculator method)
setDpi() (Density method)
setEdgeColor() (HorizontalBar method)
(HorizontalFill method)
(VerticalBar method)
(VerticalFill method)
setEdgeColors() (HorizontalStackedFill method)
(VerticalStackedFill method)
setElementParameters() (GrimmeDFTD2 method)
setEnableOptimizationStopFile() (OptimizeGeometryParameters method)
setEnergyOnly() (NonLinearCoefficientsParameters method)
setEnthalpyOfFusion() (CosmoRealSpecies method)
setEpsilon() (ParticleType method)
setEpsilon14() (ParticleType method)
setExchangeCorrelation() (DeviceLCAOCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
setExpression() (CurveFit method)
setExternalPotential() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
setFaceColor() (HorizontalBar method)
(HorizontalFill method)
(VerticalBar method)
(VerticalFill method)
setFaceColors() (HorizontalStackedFill method)
(VerticalStackedFill method)
setFilled() (Contour method)
setFillingMethod() (DFTBDirectory method)
(HotbitDirectory method)
setFiniteDifferenceMethod() (DynamicalMatrixParameters method)
setFlashPoint() (CosmoRealSpecies method)
setFlipped() (PlotFrame method)
setFontSize() (AttributesLabel method)
(Framing method)
(Label method)
(Measure method)
setForcesCap() (MomentTensorPotentialFittingParameters method)
setForceTolerance() (DynamicalMatrixParameters method)
setFractionalCoordinates() (BulkConfiguration method)
setGlobalScaleFactor() (GrimmeDFTD2 method)
setGPUAcceleration() (TremoloXCalculator method)
setGPUDevice() (TremoloXCalculator method)
setGPUDevices() (TremoloXCalculator method)
setHamiltonianParametrization() (DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setHeadPosition() (Arrow method)
(Measure method)
setHeadStyle() (Arrow method)
setHookFunctions() (HookFunctions method)
setHoverable() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
setHovered() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
setImproperDihedralIndices() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
setInitialCoefficients() (NonLinearCoefficientsParameters method)
setInitialPopulation() (NonLinearParticleSwarmOptimizationParameters method)
setInnerCutoffRadii() (MomentTensorPotentialFittingParameters method)
setInteractive() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
setInternalOrdering() (TremoloXCalculator method)
setItem() (PlotModel method)
setItems() (LineGroup method)
setIterationControlParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setKernel() (RollingAverage method)
setLabel() (Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(Projection method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(WeightedLine method)
setLabelFontSize() (Axis method)
(Contour method)
setLabelPosition() (Measure method)
setLabels() (HorizontalStackedFill method)
(VerticalStackedFill method)
setLabelsFontSize() (Contour method)
setLabelsVisible() (Contour method)
setLevels() (Contour method)
setLimits() (Axis method)
(Contour method)
(Density method)
(PlotModel method)
setLineStyle() (Arrow method)
(Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setLineStyles() (LineGroup method)
setLineWidth() (Arrow method)
(Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setLineWidths() (LineGroup method)
setLoadEnergy() (MomentTensorPotentialFittingParameters method)
setLoadForces() (MomentTensorPotentialFittingParameters method)
setLoadStress() (MomentTensorPotentialFittingParameters method)
setLocked() (Axis method)
setLogFilenamePrefix() (DynamicalMatrixParameters method)
setMagneticField() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
setMagneticMoments() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
setMajorDivisions() (Axis method)
setMajorGridOn() (Axis method)
setMarkerColor() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setMarkerEdgeColor() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setMarkerEvery() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setMarkerFaceColor() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setMarkerSize() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setMarkerStyle() (Average method)
(CurveFit method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
(VerticalLine method)
setMatchParameters() (Interfaces method)
setMaxForceRmseChange() (NonLinearCoefficientsParameters method)
setMaxForces() (OptimizeGeometryParameters method)
setMaximumNeighbourDistance() (GrimmeDFTD2 method)
(GrimmeDFTD3 method)
setMaxInteractionRange() (DynamicalMatrixParameters method)
setMaxStepLength() (OptimizeGeometryParameters method)
setMaxSteps() (NonLinearCoefficientsParameters method)
(OptimizeGeometryParameters method)
setMaxStrain() (Interfaces method)
setMaxStress() (OptimizeGeometryParameters method)
setMaxSurfaceArea() (Interfaces method)
setMaxSurfaceVectorLength() (Interfaces method)
setMeltingPoint() (CosmoRealSpecies method)
setMetallicRegions() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
setMetatext() (AllElectronDensity method)
(BaderCharges method)
(Bandstructure method)
(BlochState method)
(BornEffectiveCharge method)
(BrennerCalculator method)
(BulkConfiguration method)
(ChemicalPotential method)
(CombinedCalculator method)
(ComplexBandstructure method)
(ConfigurationDataContainer method)
(CosmoRS method)
(CrystalPropertyValidation method)
(CrystalThermoChemistry method)
(CurrentDensity method)
(DeformationPotential method)
(DensityOfStates method)
(DeviceConfiguration method)
(DeviceDensityOfStates method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(DielectricTensor method)
(EffectiveBandstructure method)
(EffectiveMass method)
(EffectivePotential method)
(Eigenstate method)
(Eigenvalues method)
(ElasticConstants method)
(ElectricFieldGradients method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronicInverseParticipationRatio method)
(ElectronLocalizationFunction method)
(ElectronPhononCoupling method)
(ElectroOpticalTensor method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalMachineLearnedFFCalculator method)
(ExternalPotential method)
(FatBandstructure method)
(FermiSurface method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(Forces method)
(FragmentCalculator method)
(GilbertDamping method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(HeisenbergExchange method)
(HookFunctions method)
(HTSTEvent method)
(HuckelCalculator method)
(HysteresisLoop method)
(IdealGasThermoChemistry method)
(InelasticTransmissionSpectrum method)
(IVCurve method)
(LCAOCalculator method)
(LinkedObject method)
(LocalBandstructure method)
(LocalDensityOfStates method)
(LocalDeviceDensityOfStates method)
(LocalStress method)
(LocalStructure method)
(MagneticAnisotropy method)
(MarkovChain method)
(MDTrajectory method)
(Mobility method)
(MolecularEnergySpectrum method)
(MoleculeConfiguration method)
(MullikenPopulation method)
(NudgedElasticBand method)
(OneShotSelfConsistentBornApproximation method)
(OpticalSpectrum method)
(OrbitalMoment method)
(PartialCharges method)
(PartialElectronDensity method)
(PhononBandstructure method)
(PhononDensityOfStates method)
(PhononTransmissionSpectrum method)
(Photocurrent method)
(PiezoelectricTensor method)
(PlaneWaveCalculator method)
(Plot method)
(Polarization method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(QuasiParticleConfigurationInteraction method)
(RamanSpectrum method)
(RealSpaceSelfEnergyPDOS method)
(RepeatESPPartialCharges method)
(SecondHarmonicsGenerationSusceptibility method)
(SemiEmpiricalCalculator method)
(ShieldingTensors method)
(ShockleyReadHallRecombinationRate method)
(SlaterKosterCalculator method)
(SolvationEnergy method)
(SolventSurface method)
(SpinDynamicsCurieTemperature method)
(SpinTransferTorque method)
(STM method)
(Stress method)
(SurfaceBandstructure method)
(SurfaceConfiguration method)
(Table method)
(TotalEnergy method)
(Trajectory method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
(TremoloXCalculator method)
(VibrationalInverseParticipationRatio method)
(VibrationalMode method)
setMinorGridOn() (Axis method)
setMinSurfaceVectorAngle() (Interfaces method)
setMinSurfaceVectorLength() (Interfaces method)
setMirrored() (Axis method)
setMode() (GridLayout method)
(OverlayLayout method)
setModelChargeCorrection() (ChargedPointDefect method)
setMovable() (Arrow method)
(AttributesLabel method)
(Label method)
(Measure method)
setMtpFilename() (MomentTensorPotentialFittingParameters method)
setNA() (GridSampling method)
setNB() (GridSampling method)
setNC() (GridSampling method)
setNonLinearCoefficientsParameters() (MomentTensorPotentialFittingParameters method)
setNumberOfBatches() (NonLinearParticleSwarmOptimizationParameters method)
setNumberOfGenerationsPerIteration() (NonLinearParticleSwarmOptimizationParameters method)
setNumberOfIterations() (NonLinearParticleSwarmOptimizationParameters method)
setNumericalAccuracyParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setOneShotSelfConsistentBornApproximationArguments() (InelasticIVCharacteristics method)
setOnsiteSpinOrbitSplit() (DFTBDirectory method)
(HotbitDirectory method)
setOnsiteSpinSplit() (DFTBDirectory method)
(HotbitDirectory method)
setOptimizeCell() (OptimizeGeometryParameters method)
setOptimizerMethod() (OptimizeGeometryParameters method)
setOrder() (PolynomialFit method)
setOuterCutoffRadii() (MomentTensorPotentialFittingParameters method)
setOutline() (Scatter method)
setOwner() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
setPairPotentials() (DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setParallelParameters() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setParameter() (Angle1Potential method)
(AngleCorrection6Potential method)
(BuckinghamPotential method)
(COMB3FieldCorrection method)
(COMB3PairPotential method)
(COMB3Particle method)
(COMBCoulombOption method)
(COMBMixitPotential method)
(COMBOptimizationOption method)
(COMBPairPotential method)
(COMBParticle method)
(COMBPointWiseCoulomb method)
(COMBSelfEnergyCorrection method)
(COMBSelfEnergyCorrectionShan method)
(COMBSMCoulomb method)
(COMBTriplePotential method)
(ConstantPotential method)
(CoreShellHarmonicPotential method)
(CoreShellMorsePotential method)
(CoreShellOptimizationOption method)
(CosineAnglePotential method)
(CosinePowerTorsionPotential method)
(CosineTorsionPotential method)
(CoulombDebye method)
(CoulombDSF method)
(CoulombErf method)
(CoulombERFCPotential method)
(CoulombErfDSF method)
(CoulombEwald method)
(CoulombN2 method)
(CoulombN2Spline method)
(CoulombOption method)
(CoulombQTaperPotential method)
(CoulombReaxFF method)
(CoulombScale14Option method)
(CoulombSolver method)
(CoulombSPME method)
(D3Potential method)
(D4Potential method)
(DampedDispersionPotential method)
(DreidingAnglePotential method)
(EAMfssetflPotential method)
(EAMsetflPotential method)
(EEMOption method)
(EEMSinglePotential method)
(EmtPotential method)
(FENEBondPotential method)
(FourierAnglePotential method)
(FourierImproperPotential method)
(FourierTorsionPotential method)
(GaussianAnglePotential method)
(GaussPotential method)
(General1Potential method)
(General2Potential method)
(General3Potential method)
(GeneralStiwe2Potential method)
(HarmonicAnglePotential method)
(HarmonicBondPotential method)
(HarmonicCosineAnglePotential method)
(HarmonicUreyBradleyAnglePotential method)
(ImproperCosineTorsionPotential method)
(ImproperTorsionPotential method)
(LennardJonesMNPotential method)
(LennardJonesPotential method)
(LennardJonesShiftPotential method)
(LennardJonesSpline2Potential method)
(LennardJonesSplinePotential method)
(MaddenDispersivePotential method)
(MaddenEwaldOption method)
(MaddenOptimizationOption method)
(MaddenParticle method)
(MaddenPolarizationDampingPotential method)
(MaddenRepulsivePotential method)
(MeamElementPotential method)
(MeamGlobalOption method)
(MeamPairPotential method)
(MeamScreeningPotential method)
(ModifiedStiwe2Potential method)
(ModifiedStiwe3Potential method)
(MolierePotential method)
(MorseBondPotential method)
(MorsePotential method)
(MTPPotential method)
(ParticleType method)
(QuantumATKMTPPotential method)
(ReaxFFPotential method)
(Repulsive12Potential method)
(RSL2Potential method)
(Stiwe2Potential method)
(Stiwe3Potential method)
(SuttonChenPotential method)
(TabulatedBondPotential method)
(TaperedAnglePotential method)
(TersoffBrennerBOPairPotential method)
(TersoffBrennerCorrectionPotential method)
(TersoffBrennerCorrectionPotential2 method)
(TersoffBrennerMolierePotential method)
(TersoffBrennerPairPotential method)
(TersoffBrennerPairPotential2 method)
(TersoffBrennerPairPotential3 method)
(TersoffBrennerSplinePotential method)
(TersoffBrennerTorsionCorrectionPotential method)
(TersoffBrennerTriplePotential method)
(TersoffBrennerTriplePotential2 method)
(TersoffBrennerTriplePotential3 method)
(TersoffBrennerTriplePotential4 method)
(TersoffBrennerTriplePotential5 method)
(TersoffDiag2Potential method)
(TersoffDiagPotential method)
(TersoffMixitPotential method)
(TersoffSingleTypePotential method)
(TersoffTriplePotential method)
(TersoffZBLPotential method)
(TorchXPotential method)
(TosiFumiPotential method)
(UserDefinedTabulatedPotential method)
(VessalPotential method)
(VFFBondBendingPotential method)
(VFFBondBendingStretchingPotential method)
(VFFBondStretchingPotential method)
(VFFCoplanarBondBendingPotential method)
(VFFCrossBondStretchingPotential method)
(VFFModifiedBondBendingPotential1 method)
(VFFModifiedBondBendingStretchingPotential1 method)
(VFFModifiedCoplanarBondBendingPotential1 method)
(VFFModifiedCrossBondStretchingPotential1 method)
(ZBLPotential method)
(ZBLStiwePotential method)
setParameterByIndex() (ReaxFFPotential method)
setPartialCharges() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
(TremoloXCalculator method)
setParticleSwarmOptimizationParameters() (NonLinearParticleSwarmOptimizationParameters method)
setPerformOptimization() (NonLinearCoefficientsParameters method)
setPlaneIndices() (Interfaces method)
setPoissonSolver() (DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setPolarPhononSplittingParameters() (DynamicalMatrixParameters method)
setPopulationSize() (NonLinearParticleSwarmOptimizationParameters method)
setPosition() (AttributesLabel method)
(Label method)
setPostStepHook() (OptimizeGeometryParameters method)
setPrecision() (Measure method)
setPreferredUnitSystem() (DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
setPreStepHook() (OptimizeGeometryParameters method)
setPrimitiveVectors() (BulkConfiguration method)
setProcessesPerDisplacement() (DynamicalMatrixParameters method)
setProcessesPerIndividual() (NonLinearParticleSwarmOptimizationParameters method)
setProcessesPerNebImage() (ParallelParameters method)
setProjection() (PlotFrame method)
(PlotModel method)
setRadialFunctionOrder() (NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
setRandomSeed() (ARTnSaddleSearch method)
(LanczosSaddleSearch method)
(MDSaddleSearch method)
(NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
setRateMatrix() (KineticMonteCarlo method)
setRedundantSearchFunction() (MDSaddleSearch method)
setRegularization() (NonLinearCoefficientsParameters method)
setRepetitions() (DynamicalMatrixParameters method)
setResampler() (Density method)
setRestartStrategy() (OptimizeGeometryParameters method)
setRidgeRegressionCrossValidation() (MomentTensorPotentialFittingParameters method)
setRidgeRegressionRegularization() (MomentTensorPotentialFittingParameters method)
setSampling() (GridSampling method)
(MultiLineResampler method)
setScale() (Axis method)
(Contour method)
setScaling() (Scatter method)
(WeightedLine method)
setSelectable() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
setSelected() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
setSigma() (ParticleType method)
setSigma14() (ParticleType method)
setSnapping() (Measure method)
setSolvationParameters() (DeviceLCAOCalculator method)
(LCAOCalculator method)
setSolver() (MomentTensorPotentialFittingParameters method)
setSpacing() (GridLayout method)
setSpanAxis() (Average method)
(CurveFit method)
(PolynomialFit method)
setSpecificHeatCapacityChange() (CosmoRealSpecies method)
setSpinPolarization() (DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
setStripVacuum() (Interfaces method)
setSubstrate() (AdsorbedSurfaceGenerator method)
setSuperbasinThreshold() (KineticMonteCarlo method)
setTabulationDelta() (TremoloXCalculator method)
setTags() (DispersionD3BJ method)
(DispersionD3Z method)
(ParticleIdentifier method)
(TremoloXPotentialSet method)
setTailPosition() (Arrow method)
(Measure method)
setTailStyle() (Arrow method)
setTaperingCutoffRadii() (MomentTensorPotentialFittingParameters method)
setTargetStress() (OptimizeGeometryParameters method)
setText() (AttributesLabel method)
(Framing method)
(Label method)
setTickFontSize() (Axis method)
(Contour method)
setTicks() (Axis method)
setTitle() (Framing method)
setTitleVisible() (Framing method)
setTrajectoryFilename() (OptimizeGeometryParameters method)
setTrajectoryInterval() (OptimizeGeometryParameters method)
setTrajectoryObjectId() (OptimizeGeometryParameters method)
setTransmissionSpectrumArguments() (IVCharacteristics method)
setUnit() (Axis method)
(Contour method)
setUseElementSpecificCoefficients() (MomentTensorPotentialFittingParameters method)
setUseEquivalentBulk() (DynamicalMatrixParameters method)
setUseGpuAcceleration() (MomentTensorPotentialFittingParameters method)
setUseInternalCoordinates() (DynamicalMatrixParameters method)
setUseSymmetry() (DynamicalMatrixParameters method)
setUseWignerSeitzScheme() (DynamicalMatrixParameters method)
setVacuumLevel() (DFTBDirectory method)
(HotbitDirectory method)
setValues() (Scatter method)
setVelocities() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
setVerbosity() (in module NL.ComputerScienceUtilities.Logging.NLLogger)
setVerletListsDelta() (TremoloXCalculator method)
setVerticalLabelFlipped() (Measure method)
setVisible() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
setWeightingScheme() (HuckelCalculator method)
setWeights() (CombinedCalculator method)
(Density method)
(MomentTensorPotentialFittingParameters method)
(WeightedLine method)
setWindow() (RollingAverage method)
setWriteRawStress() (OptimizeGeometryParameters method)
setXExpression() (TransformedLine method)
setXShown() (Measure method)
setYExpression() (TransformedLine method)
setYShown() (Measure method)
setZData() (Contour method)
setZeroInteractionPairs() (NonLinearCoefficientsParameters method)
setZeroLineOn() (Axis method)
shape() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
shearModulusHill() (ElasticConstants method)
shearModulusReuss() (ElasticConstants method)
shearModulusVoigt() (ElasticConstants method)
ShieldingTensors (class in NL.Analysis.ShieldingTensors)
shiftAtoms() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
shiftedForceCutoff() (CosmoSolvationParameters method)
shiftedForceDamping() (CosmoSolvationParameters method)
shiftPartialCharges() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
shiftToGamma() (KpointDensity method)
(MonkhorstPackGrid method)
ShockleyReadHallRecombination (class in NL.Study.PointDefectConfigurationCoordinates.ShockleyReadHallRecombination)
ShockleyReadHallRecombinationRate (class in NL.Analysis.ShockleyReadHallRecombinationRate)
ShockleyReadHallSupercellScalingCorrection (class in NL.Study.PointDefectConfigurationCoordinates.ShockleyReadHallRecombination)
shortestSurfaceLatticeVector() (CrystalInterfaceTrainingParameters method)
show() (in module NL.GUI.Graphics.Plotter.Utilities.Scripting)
showVerbosityRegions() (in module NL.ComputerScienceUtilities.Logging.NLLogger)
sigma() (GrainBoundaryGenerator method)
sigmaHydrogenBonding() (CosmoRSParameters method)
sigmaOptions() (GrainBoundaryGenerator static method)
sigmaPotential() (CosmoRealSolvent method)
sigmaPotentialMaxSteps() (CosmoRSParameters method)
sigmaPotentialPlot() (CosmoRealSolvent method)
sigmaPotentialProjection() (CosmoRealSolvent method)
sigmaPotentialTolerance() (CosmoRSParameters method)
sigmaProfile() (CosmoRealSpecies method)
sigmaProfilePlot() (CosmoRealSpecies method)
signature() (Table method)
SimpleCubic (class in NL.CommonConcepts.Configurations.BravaisLattice)
SimpleMonoclinic (class in NL.CommonConcepts.Configurations.BravaisLattice)
SimpleOrthorhombic (class in NL.CommonConcepts.Configurations.BravaisLattice)
SimpleTetragonal (class in NL.CommonConcepts.Configurations.BravaisLattice)
simultaneousImages() (AutomaticNEB method)
SingleContour (class in NL.Calculators.GenericParameters.ContourParameters)
SingleContourIntegralParameters() (in module NL.Calculators.GenericParameters.SingleContourIntegralParameters)
singleParticleEigenvalues() (QuasiParticleConfigurationInteraction method)
siteAndOrbitalProjectedMAE() (MagneticAnisotropyEnergy method)
siteAndShellProjectedMAE() (MagneticAnisotropyEnergy method)
siteDefectGenerator() (DefectPairGenerator method)
siteIndex() (SplitInterstitial method)
(Substitutional method)
(Vacancy method)
siteProjectedMAE() (MagneticAnisotropyEnergy method)
sites() (AlloyConfiguration method)
size() (Plot method)
skip
slaterCoefficients() (SlaterOrbital method)
SlaterKosterCalculator (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.SlaterKosterCalculator)
SlaterKosterHamiltonianParametrization (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.SlaterKosterHamiltonianParametrization)
SlaterKosterOnsiteParameters (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.Parameters.SlaterKosterOnsiteParameters)
SlaterKosterTable (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.Parameters.SlaterKosterTable)
SlaterOrbital (class in NL.Calculators.AtomicOrbitals.SlaterOrbital)
slopeFromTemperatureProfile() (ThermalConductivity method)
SolidSolubility (class in NL.Calculators.CosmoRS.SolidSolubility)
SolidThermodynamicIntegrationHook (class in NL.Dynamics.MolecularDynamics.ThermodynamicIntegrationHook)
solubilities() (CohesiveEnergyDensity method)
soluteConcentration() (SolidSolubility method)
soluteMoleFraction() (SolidSolubility method)
solutes() (SolidSolubility method)
soluteWeightPercent() (SolidSolubility method)
SolvationEnergy (class in NL.Analysis.SolvationEnergy)
solvationParameters() (DeviceLCAOCalculator method)
(LCAOCalculator method)
solventComponents() (Acidity method)
(CosmoRealSolvent method)
(GasSolubility method)
(SolidSolubility method)
solventComponentsA() (LiquidEquilibrium method)
solventComponentsB() (LiquidEquilibrium method)
solventDensity() (GasSolubility method)
(SolidSolubility method)
solventDielectricConstant() (CosmoSolvationParameters method)
(DirectSolver method)
(MultigridSolver method)
(NonuniformGridConjugateGradientSolver method)
(ParallelConjugateGradientSolver method)
solventEnergy() (CosmoRealSpecies method)
(SolvationEnergy method)
solventSigmaProfile() (CosmoRealSolvent method)
solventSpecies() (CosmoRealSolvent method)
SolventSurface (class in NL.Analysis.SolventSurface)
solventSurfaceTension() (CosmoSolvationParameters method)
solver() (MomentTensorPotentialFittingParameters method)
sOrbitalShift() (PseudoPotentialProjectorShift method)
sort() (in module NL.CommonConcepts.Configurations.GeometryOperations.Sort)
sortAlongC() (BulkConfiguration method)
sourceData() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
sourceElectrode() (InelasticIVCharacteristics method)
(IVCharacteristics method)
SpaceGroupConstraint (class in NL.Dynamics.Constraints.SpaceGroupConstraint)
spacing() (GridLayout method)
Sparse (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyContainers)
SparseGreensFunction (class in NL.Calculators.GenericParameters.DeviceAlgorithms)
SparseRecursionSelfEnergy (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyCalculators)
sparseThreshold() (DirectSelfEnergy method)
(KrylovSelfEnergy method)
(RecursionSelfEnergy method)
(SparseRecursionSelfEnergy method)
SpecialThermalDisplacement() (in module NL.Dynamics.SpecialThermalDisplacement)
species() (CosmoRSMixture method)
SpecificHeatCapacity (class in NL.Dynamics.MolecularDynamics.Analysis.SpecificHeatCapacity)
specificHeatCapacity() (SpecificHeatCapacity method)
specificHeatCapacityChange() (CosmoRealSpecies method)
specificResistivities() (GrainBoundaryScattering method)
spectralConductivity() (TransmissionSpectrum method)
spectralCurrent() (TransmissionSpectrum method)
spectralThermalCurrent() (TransmissionSpectrum method)
spectrumMethod() (LocalDensityOfStates method)
SphereRegion (class in NL.CommonConcepts.SpatialRegions.SphereRegion)
Spin projection
spin() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(Projection method)
(STM method)
(TransmissionEigenstate method)
spinComponentMatrices() (HeisenbergExchange method)
SpinDynamicsCurieTemperature (class in NL.SpinDynamics.SpinDynamicsAnalysis)
spinOrbit() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
spinPolarization() (DeviceHuckelCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(HuckelCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
spinProjection() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
spins() (ComplexBandstructure method)
(DensityOfStates method)
(DeviceDensityOfStates method)
(Eigenvalues method)
(ShockleyReadHallRecombination method)
(TransmissionSpectrum method)
SpinTransferTorque (class in NL.Analysis.SpinTransferTorque)
spinType() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(Eigensolutions method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
SplineInterpolation1D (class in NL.Math.SplineInterpolation)
split() (NudgedElasticBand method)
splitDirection() (SplitInterstitialGenerator method)
SplitInterstitial (class in NL.Defects.PointDefects)
SplitInterstitialGenerator (class in NL.Defects.SplitInterstitialGenerator)
splitLength() (SplitInterstitialGenerator method)
splitNorm() (AnalyticalSplit method)
springConstant() (AutomaticNEB method)
(ImageDependentPairPotential method)
(SequentialImageDependentPairPotential method)
springConstants() (AutomaticNEB method)
sputteringYield() (SurfaceProcessSimulation method)
stableChargeState() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
stableTransitions() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(InterfaceDefectAnalysis method)
startMixingAfterStep() (IterationControlParameters method)
startPoint() (TubeRegion method)
startSeriesCalculation() (NudgedElasticBand method)
state() (AdaptiveKineticMonteCarlo method)
(KineticMonteCarlo method)
staticDielectricTensor() (DielectricTensor method)
(ElectroOpticalTensor method)
StaticHyperdynamics (class in NL.Dynamics.MolecularDynamics.StaticHyperdynamics)
StaticMonteCarlo (class in NL.Dynamics.MonteCarlo.StaticMonteCarlo)
statisticsData() (MomentTensorPotentialTraining method)
SteeredMolecularDynamics (class in NL.Dynamics.MolecularDynamics.SteeredMolecularDynamics)
step() (KineticMonteCarlo method)
steps() (ConfigurationDataContainer method)
(MDTrajectory method)
(MolecularDynamicsSnapshotsParameters method)
stickingCoefficient() (SurfaceProcessSimulation method)
Stiwe2Potential (class in tremolox.potentials.potentials)
Stiwe3Potential (class in tremolox.potentials.potentials)
STM (class in NL.Analysis.STM)
stoichiometry() (AmorphousLayer method)
stopSeriesCalculation() (NudgedElasticBand method)
stopSimulationEnergyThreshold() (MTPErrorPredictionParameters method)
stopSimulationForceThreshold() (MTPErrorPredictionParameters method)
storageStrategy() (DirectSelfEnergy method)
(KrylovSelfEnergy method)
(RecursionSelfEnergy method)
(SparseRecursionSelfEnergy method)
storeBasisOnGrid() (AlgorithmParameters method)
(DeviceAlgorithmParameters method)
storeDenseCouplingMatrices() (ElectronPhononCoupling method)
storeEnergyDensityMatrix() (AlgorithmParameters method)
storeGrids() (AlgorithmParameters method)
(DeviceAlgorithmParameters method)
storeKPointResolvedData() (MagneticAnisotropyEnergy method)
StoreOnDisk (class in NL.CommonConcepts.SelfEnergyCalculators.SelfEnergyContainers)
storeWaveFunctions() (PlaneWaveCalculator method)
StrainConfigurationHook (class in NL.Dynamics.MolecularDynamics.StrainConfigurationHook)
strainData() (Interfaces method)
strainDirection() (StrainConfigurationHook method)
strainMax() (CrystalInterfaceTrainingParameters method)
strainMethod() (CrystalInterfaceTrainingParameters method)
(InterfaceMatch method)
StrainNiquetHamiltonianParametrization (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.StrainNiquetHamiltonianParametrization)
StrainNiquetModelParameters (class in NL.Calculators.SemiEmpirical.SlaterKosterCalculator.Parameters.StrainNiquetModelParameters)
strainParameters() (StrainNiquetHamiltonianParametrization method)
strainRate() (StrainConfigurationHook method)
strainTensor() (InterfaceMatch method)
strainTensors() (MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
Stress (class in NL.Analysis.Stress)
stress() (PristineConfiguration method)
stressCorrection() (MaterialSpecifications method)
stresses() (ConfigurationDataContainer method)
(MDTrajectory method)
(NudgedElasticBand method)
stressKey() (MACEFittingParameters method)
stressWeight() (MACEFittingParameters method)
stride() (RepeatESPPartialCharges method)
stripVacuum() (Interfaces method)
style() (AttributesLabel method)
(Average method)
(CurveFit method)
(HorizontalLine method)
(Label method)
(Line method)
(LineGroup method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalLine method)
styleProperties() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(Contour method)
(CurveFit method)
(Density method)
(Framing method)
(Group method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(Label method)
(Line method)
(LineGroup method)
(Measure method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
subspaceDimensionFactor() (IterativeDiagonalizationSolver method)
Substitutional (class in NL.Defects.PointDefects)
substitutionalAlloy() (in module NL.CommonConcepts.Configurations.Builders.SubstitutionalAlloy.SubstitutionalAlloyGenerator)
substitutionalElement() (AlloyLayer method)
(MaterialSpecifications method)
(SubstitutionalGenerator method)
SubstitutionalGenerator (class in NL.Defects.SubstitutionalGenerator)
substitutionalPercentage() (MaterialSpecifications method)
substrate() (AdsorbedSurfaceGenerator method)
subthresholdSlope() (InelasticIVCharacteristics method)
(IVCharacteristics method)
superbasins() (KineticMonteCarlo method)
superbasinThreshold() (KineticMonteCarlo method)
supercell() (in module NL.CommonConcepts.Configurations.Supercell)
superCell() (PristineConfiguration method)
superCellConfiguration() (EffectiveBandstructure method)
supercellRepetition() (AlloyTrainingParameters method)
supercellRepetitions() (DefectPairGenerator method)
(MaterialSpecifications method)
(PointDefectLuminescence method)
(PristineConfiguration method)
(ShockleyReadHallRecombination method)
supercellRepetitionsList() (ChargedPointDefect method)
(HarmonicChargedPointDefect method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
supercellScalingCorrection() (ShockleyReadHallRecombination method)
supercellScalingCorrectionFactors() (ShockleyReadHallRecombination method)
supercellSymmetry() (PristineConfiguration method)
supercellSymmetryData() (ChargedPointDefect method)
supportedAtomicNumber() (AllElectronDensity class method)
supportedCalculatorTypes() (GWCalculator class method)
supportedConfigurationTypes() (ActiveLearningSimulation static method)
(TrainingSet class method)
supportedElements() (BrennerCalculator method)
(DispersionD3BJ method)
(DispersionD3Z method)
(TremoloXPotentialSet method)
suppressWarnings() (AutomaticNEB method)
surface() (SolventSurface method)
SurfaceBandstructure (class in NL.Analysis.SurfaceBandstructure)
SurfaceConfiguration (class in NL.CommonConcepts.Configurations.SurfaceConfiguration)
surfaceFromBulk() (in module NL.CommonConcepts.Configurations.DeviceFromBulk)
surfaceIndices() (InterfaceMatch method)
SurfaceProcessSimulation (class in NL.Study.SurfaceProcessSimulation)
surfaceSigmaPotential() (CosmoRealSolvent method)
surfaceTerminations0() (CrystalInterfaceTrainingParameters method)
surfaceTerminations1() (CrystalInterfaceTrainingParameters method)
SusceptibilityDerivatives (class in NL.Study.SusceptibilityDerivatives)
susceptibilityDerivatives() (SusceptibilityDerivatives method)
susceptibilityDerivativesPolarCorrection() (RamanSpectrum method)
SuttonChenPotential (class in tremolox.potentials.potentials)
swapElementCount() (SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
swapRatio() (SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
symbol() (PeriodicTableElement method)
symbols() (BulkConfiguration method)
(DeviceConfiguration method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
symmetricDefect() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
symmetricDefectPosition() (ChargedPointDefectConfiguration method)
symmetries() (CrystalStructurePrediction method)
(EvolutionarySQS method)
(KpointDensity method)
(MonkhorstPackGrid method)
(RegularKpointGrid method)
symmetrize() (PiezoelectricTensor method)
symmetrizeConfiguration() (in module NL.CommonConcepts.Configurations.SymmetryUtilities)
symmetry() (DynamicalMatrix method)
(SusceptibilityDerivatives method)
symmetryPoints2D() (BravaisLattice method)
symmetryTolerance() (BaseDefectGenerator method)
(DefectPairGenerator method)
(InterstitialGenerator method)
(MaterialSpecifications method)
(PristineConfiguration method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
systemSize() (VampireConfigurationParameters method)
systemSizes() (MolecularConfigurationsParameters method)
(MolecularDynamicsSnapshotsParameters method)
(RandomDisplacementsParameters method)
T
Table (class in sergio.HDF5.Table)
table() (DFTBDirectory method)
(HotbitDirectory method)
tableInfo() (DefectDiffusionRates method)
TabulatedBondPotential (class in tremolox.potentials.potentials)
tacticRatio() (PolymerSequence method)
tagData() (ConfigurationDataContainer method)
tagPolymerMolecules() (in module NL.Applications.Polymers.Analysis.PolymerAnalysis)
tags() (Arrow method)
(AttributesLabel method)
(Average method)
(Axis method)
(BulkConfiguration method)
(Contour method)
(CurveFit method)
(Density method)
(DeviceConfiguration method)
(FixAtomConstraints method)
(Framing method)
(Group method)
(HalgrenLipscomb method)
(HorizontalBar method)
(HorizontalFill method)
(HorizontalLine method)
(HorizontalStackedFill method)
(ImageDependentPairPotential method)
(Label method)
(Line method)
(LinearInterpolation method)
(LineGroup method)
(Measure method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(PolynomialFit method)
(RepeatESPPartialCharges method)
(RigidBody method)
(RollingAverage method)
(Scatter method)
(SequentialImageDependentPairPotential method)
(SurfaceConfiguration method)
(TransformedLine method)
(VerticalBar method)
(VerticalFill method)
(VerticalLine method)
(VerticalStackedFill method)
(WeightedLine method)
tailStyle() (Arrow method)
tangents() (NudgedElasticBand method)
TaperedAnglePotential (class in tremolox.potentials.potentials)
taperingCutoffRadii() (MomentTensorPotentialFittingParameters method)
targetFermiLevel() (IterativeDiagonalizationSolver method)
targetPressure() (NudgedElasticBand method)
targetStress() (OptimizeGeometryParameters method)
tasknameForResult() (FET2DAtomisticParameterExtraction method)
tasksFinished() (AtomicChemicalPotentialList method)
(ChargedPointDefect method)
(HarmonicChargedPointDefect method)
tauPrecisionParameter() (GWCalculator method)
tbox() (FET2DDeviceSetupParameters method)
temperature() (Acidity method)
(ChebyshevExpansionSolver method)
(CollectiveVariableHyperdynamics method)
(ContinuousRandomNetwork method)
(CosmoRealGas method)
(CosmoRealSolid method)
(CosmoRealSolvent method)
(GasSolubility method)
(HysteresisLoop method)
(LiquidEquilibrium method)
(Mobility method)
(OrbitalMoment method)
(PartitionCoefficient method)
(PEXSISolver method)
(SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
(ShockleyReadHallRecombinationRate method)
(SolidSolubility method)
(StaticHyperdynamics method)
(STM method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
(VaporPressure method)
(Viscosity method)
temperatureIncrement() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
TemperatureProfile (class in NL.Dynamics.MolecularDynamics.Analysis.TemperatureProfile)
temperatureProfile() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
temperatureRange() (VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
temperatures() (ConfigurationDataContainer method)
(MagneticAnisotropy method)
(MDTrajectory method)
(SpecificHeatCapacity method)
(SpinDynamicsCurieTemperature method)
templateConfiguration() (ReactionTemplate method)
tensorIdx() (StrainConfigurationHook method)
termsToInclude() (ExtrapolationScheme method)
TersoffBrennerBOPairPotential (class in tremolox.potentials.potentials)
TersoffBrennerCorrectionPotential (class in tremolox.potentials.potentials)
TersoffBrennerCorrectionPotential2 (class in tremolox.potentials.potentials)
TersoffBrennerMolierePotential (class in tremolox.potentials.potentials)
TersoffBrennerPairPotential (class in tremolox.potentials.potentials)
TersoffBrennerPairPotential2 (class in tremolox.potentials.potentials)
TersoffBrennerPairPotential3 (class in tremolox.potentials.potentials)
TersoffBrennerSplinePotential (class in tremolox.potentials.potentials)
TersoffBrennerTorsionCorrectionPotential (class in tremolox.potentials.potentials)
TersoffBrennerTriplePotential (class in tremolox.potentials.potentials)
TersoffBrennerTriplePotential2 (class in tremolox.potentials.potentials)
TersoffBrennerTriplePotential3 (class in tremolox.potentials.potentials)
TersoffBrennerTriplePotential4 (class in tremolox.potentials.potentials)
TersoffBrennerTriplePotential5 (class in tremolox.potentials.potentials)
TersoffDiag2Potential (class in tremolox.potentials.potentials)
TersoffDiagPotential (class in tremolox.potentials.potentials)
TersoffMixitPotential (class in tremolox.potentials.potentials)
TersoffSingleTypePotential (class in tremolox.potentials.potentials)
TersoffTriplePotential (class in tremolox.potentials.potentials)
TersoffZBLPotential (class in tremolox.potentials.potentials)
tesserae() (CosmoSolventSurface method)
tesseraeAreas() (CosmoSolventSurface method)
tesseraeCenters() (CosmoSolventSurface method)
tesseraeChargeDensities() (CosmoSolventSurface method)
tesseraeNormals() (CosmoSolventSurface method)
testConfiguration() (CrystalPropertyValidation method)
testingDataFilepath() (MACEFittingParameters method)
tetrahedronSpectrum() (DensityOfStates method)
(PhononDensityOfStates method)
text() (AttributesLabel method)
(Framing method)
(Label method)
tfcal() (FET2DSentaurusModelCalibration method)
thermalConductance() (PhononTransmissionSpectrum method)
(TransmissionSpectrum method)
ThermalConductivity (class in NL.Dynamics.MolecularDynamics.Analysis.ThermalConductivity)
thermalConductivity() (Mobility method)
thermalConductivityTensor() (Mobility method)
thermalCurrent() (TransmissionSpectrum method)
ThermalizeSubstrate (class in NL.Study.SurfaceProcessSimulation)
thermoelectricZT() (TransmissionSpectrum method)
thermostats() (NPTBerendsen method)
(NPTBernettiBussi method)
(NPTMartynaTobiasKlein method)
(NVTBerendsen method)
(NVTBussiDonadioParrinello method)
(NVTNoseHoover method)
thetaAngles() (MagneticAnisotropy method)
(MagneticAnisotropyEnergy method)
thickness() (FET2DAtomisticParameterExtraction method)
(TubeRegion method)
thicknessesFromSubstrate() (SurfaceProcessSimulation class method)
thicknessMax() (CrystalInterfaceTrainingParameters method)
tickDirection() (Axis method)
tickFontSize() (Axis method)
(Contour method)
tickLabels() (Axis method)
tickLength() (Axis method)
ticks() (Axis method)
tier() (OpenMXBasisSet method)
til() (FET2DDeviceSetupParameters method)
time() (KineticMonteCarlo method)
timeInterval() (CheckpointHandler method)
(ConfigurationDataContainer method)
(MDTrajectory method)
times() (CohesiveEnergyDensity method)
(ConfigurationDataContainer method)
(CoordinationNumber method)
(EndToEndDistances method)
(FreeVolume method)
(IonicConductivity method)
(IrregularTimeMeanSquareDisplacement method)
(KineticMonteCarlo method)
(MDTrajectory method)
(MeanSquareDisplacement method)
(MolecularOrderParameter method)
(NearestNeighbor method)
(PolymerSegmentAnalyzer method)
(QNumbers method)
(RadiusOfGyration method)
(SelfDiffusion method)
(VelocityAutocorrelation method)
TimeStampedForceBiasMonteCarlo() (in module NL.Dynamics.MonteCarlo.TimeStampedForceBiasMonteCarlo)
TimeStampedForceBiasMonteCarloMeltQuench (class in SentaurusMaterialsWorkbench.Amorphization.AmorphousMethod)
timeStep() (ConfigurationDataContainer method)
(EmpiricalAmorphizationMethod method)
(Langevin method)
(MDTrajectory method)
(MolecularDynamicsMeltQuench method)
(NPTBerendsen method)
(NPTBernettiBussi method)
(NPTMartynaTobiasKlein method)
(NVEVelocityVerlet method)
(NVTBerendsen method)
(NVTBussiDonadioParrinello method)
(NVTNoseHoover method)
(VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
timeStepsIncrement() (VampireCMCAnisotropySimulation method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
timings() (DevicePerformanceProfile method)
tipConstraintFunction() (STM method)
title() (Framing method)
(GrainBoundaryGenerator method)
(Interfaces method)
(PlotModel method)
toArray() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
toGLObject() (BoxRegion method)
(SphereRegion method)
(TubeRegion method)
tolerance() (AdaptiveGrid method)
(ChebyshevExpansionSolver method)
(Interfaces method)
(IterationControlParameters method)
(RecursionSelfEnergy method)
(SparseRecursionSelfEnergy method)
toList() (FixStrain method)
toMoleculeConfiguration() (BulkConfiguration method)
tooltip() (TransformedLine method)
tooltips() (Line method)
(Scatter method)
TorchXPotential (class in tremolox.potentials.potentials)
TosiFumiPotential (class in tremolox.potentials.potentials)
totalCartesianPolarization() (Polarization method)
totalCharge() (OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(RepeatESPPartialCharges method)
totalDefects() (Defects method)
totalDistance() (NudgedElasticBand method)
totalEnergies() (CohesiveEnergyDensity method)
(GrainBoundaryScattering method)
totalEnergiesBulk() (GrainBoundaryScattering method)
TotalEnergy (class in NL.Analysis.TotalEnergy)
totalEnergy() (ChargedPointDefectConfiguration method)
(PristineConfiguration method)
totalEnergyInitialBulk() (GrainBoundaryScattering method)
totalEnergyReference() (AtomicChemicalPotentialList method)
totalEntropyReference() (AtomicChemicalPotentialList method)
totalFractionalPolarization() (Polarization method)
totalMagneticMoments() (HysteresisLoop method)
(MagneticAnisotropy method)
(SpinDynamicsCurieTemperature method)
totalReactionTags() (CrosslinkReaction method)
totalSolvationEnergy() (CosmoRealSpecies method)
(SolvationEnergy method)
totalSpinTransferTorkance() (FiniteBiasSpinTransferTorque method)
totalSpinTransferTorques() (FiniteBiasSpinTransferTorque method)
totalTimeSteps() (VampireFieldCoolSimulation method)
totalTorques() (MagneticAnisotropy method)
totalTransitions() (InterfaceDefectAnalysis method)
totalVolumes() (FreeVolume method)
trackedAtomsTag() (CollectiveVariableHyperdynamics method)
(StaticHyperdynamics method)
train() (MachineLearnedForceFieldTrainer method)
trainingDataFilepath() (MACEFittingParameters method)
TrainingSet (class in NL.Study.MomentTensorPotential.TrainingSet)
trainingSets() (MomentTensorPotentialTraining method)
trainingSetTable() (ActiveLearningSimulation method)
trainingTestingDatasets() (MomentTensorPotentialTraining method)
trainOnEnergyOnly() (MomentTensorPotentialTraining method)
trainTestSplit() (MomentTensorPotentialTraining method)
trajectories() (SurfaceProcessSimulation method)
Trajectory (class in NL.Dynamics.Optimization.Trajectory)
trajectory() (KineticMonteCarlo method)
(PolymerEquilibration method)
trajectoryFilename() (OptimizeGeometryParameters method)
(RestartFromTrajectory method)
trajectoryInterval() (ConfigurationDataContainer method)
(MDTrajectory method)
(OptimizeGeometryParameters method)
trajectoryObjectId() (OptimizeGeometryParameters method)
transconductance() (InelasticIVCharacteristics method)
(IVCharacteristics method)
transferGroups() (CrosslinkReaction method)
transferUniformProperties() (PlotModel static method)
TransformedLine (class in NL.GUI.Graphics.Plotter.PlotItems.TransformedLine)
transitionLevel() (ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
transitionMatrixOperator() (OpticalSpectrum method)
transitionState() (MolecularReactionPath method)
translate() (in module NL.CommonConcepts.Configurations.GeometryOperations.Translate)
translationalEntropy() (IdealGasThermoChemistry method)
translationalOrder() (MolecularOrderParameter method)
translations() (HeisenbergExchange method)
transmission() (InfraredSpectrum method)
(PhononTransmissionSpectrum method)
(TransmissionSpectrum method)
TransmissionEigenstate (class in NL.Analysis.TransmissionEigenstate)
TransmissionEigenvalues (class in NL.Analysis.TransmissionEigenvalues)
transmissionKpointDensity() (GrainBoundaryScattering method)
TransmissionPathways (class in NL.Analysis.TransmissionPathways)
transmissionSpectra() (GrainBoundaryScattering method)
(IVCurve method)
TransmissionSpectrum (class in NL.Analysis.TransmissionSpectrum)
transmissionSpectrum() (IVCharacteristics method)
transverseElectrodeRepetitions() (DeviceConfiguration method)
(SurfaceConfiguration method)
TremoloXCalculator (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.TremoloBaseCalculator)
TremoloXPotentialSet (class in tremolox.potentialsets.potentialset_atk)
triangles() (AdaptiveGrid method)
Triclinic (class in NL.CommonConcepts.Configurations.BravaisLattice)
tsDefect() (DefectDiffusivity method)
tsFrequencies() (DefectDiffusivity method)
tsIndex() (DefectDiffusivity method)
tsPhononDOS() (DefectDiffusivity method)
ttox() (FET2DDeviceSetupParameters method)
TubeRegion (class in NL.CommonConcepts.SpatialRegions.TubeRegion)
TwoParticleCoulombInteractionFFTMethod (class in NL.Analysis.ConfigurationInteraction.QuasiParticleConfigurationInteractionUtilities)
TwoParticleCoulombInteractionPointChargeMethod (class in NL.Analysis.ConfigurationInteraction.QuasiParticleConfigurationInteractionUtilities)
twoParticleIntegrals() (QuasiParticleConfigurationInteraction method)
typePartialCharge() (OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
U
UFFPotentialBuilder (class in NL.Calculators.ExternalCalculators.ClassicalCalculators.UFFPotentialBuilder)
uniqueCouplingMatrixElementsAndDistances() (HeisenbergExchange method)
uniqueDefects() (BaseDefectGenerator method)
(DefectPairGenerator method)
(Defects method)
(DefectsParameters method)
(InterstitialGenerator method)
(SplitInterstitialGenerator method)
(SubstitutionalGenerator method)
(VacancyGenerator method)
uniqueElements() (BulkConfiguration method)
(ConfigurationDataContainer method)
(DeviceConfiguration method)
(MDTrajectory method)
(MoleculeConfiguration method)
(NudgedElasticBand method)
(SurfaceConfiguration method)
uniqueSites() (AlloyConfiguration method)
uniqueSpecies() (LiquidEquilibrium method)
uniqueString() (Acidity method)
(AcousticDeformationPotentialSelfEnergy method)
(ActiveLearningSimulation method)
(AdaptiveGrid method)
(AdaptiveHistoryRestart method)
(AlgorithmParameters method)
(AllElectronDensity method)
(AlloyConfiguration method)
(AlloyLayer method)
(AlloySite method)
(AlloyTrainingParameters method)
(AmorphousLayer method)
(AnalyticalSplit method)
(AndersonMixer method)
(AtomicChemicalPotential method)
(AtomicChemicalPotentialList method)
(AtomicCompensationCharge method)
(AtomicShift method)
(BaderCharges method)
(Bandstructure method)
(BaseChemicalPotential method)
(BaseDefectGenerator method)
(BasisSet method)
(BasisSetOptimizer method)
(BlochState method)
(BondConstraint method)
(BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(BoxRegion method)
(BravaisLatticeConstraint method)
(BrennerCalculator method)
(BulkConfiguration method)
(CalculatedChemicalPotential method)
(ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(ChebyshevExpansionSolver method)
(CheckpointHandler method)
(ChemicalPotential method)
(CleanVacuumRegion method)
(CoarseGrainMapper method)
(CollectiveVariableHyperdynamics method)
(CombinedCalculator method)
(ComplexBandstructure method)
(ConfigurationVelocities method)
(ConfinedOrbital method)
(ContinuousRandomNetwork method)
(ContourParameters method)
(CosmoRealGas method)
(CosmoRealSolid method)
(CosmoRealSolvent method)
(CosmoRealSpecies method)
(CosmoRS method)
(CosmoRSMixture method)
(CosmoRSParameters method)
(CosmoSolvationParameters method)
(CosmoSolventSurface method)
(CrosslinkReaction method)
(CrystalInterfaceTrainingParameters method)
(CrystalLayer method)
(CrystalPropertyValidation method)
(CrystalStructurePrediction method)
(CrystalThermoChemistry method)
(CurrentDensity method)
(CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(DefectCluster method)
(DefectDiffusionRates method)
(DefectDiffusivity method)
(DefectMigrationPaths method)
(DefectPairGenerator method)
(Defects method)
(DefectsParameters method)
(DeformationPotential method)
(DeltaTest method)
(DensityOfStates method)
(DeviceAlgorithmParameters method)
(DeviceConfiguration method)
(DeviceDensityOfStates method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DevicePerformanceProfile method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(DFTHalfParameters method)
(DiagonalizationSolver method)
(DielectricTensor method)
(DirectSelfEnergy method)
(DirectSolver method)
(DispersionD3BJ method)
(DispersionD3Z method)
(DreidingPotentialBuilder method)
(DynamicalMatrix method)
(DynamicalMatrixParameters method)
(EffectiveBandstructure method)
(EffectiveMass method)
(EffectivePotential method)
(Eigensolutions method)
(Eigenstate method)
(Eigenvalues method)
(ElasticConstants method)
(ElectricFieldConstraint method)
(ElectricFieldGradients method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronicInverseParticipationRatio method)
(ElectronLocalizationFunction method)
(ElectronPhononCoupling method)
(ElectroOpticalTensor method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ELPASolver method)
(EmpiricalAmorphizationMethod method)
(EquilibriumContour method)
(EquivalentBulk method)
(EvolutionarySQS method)
(ExactExchangeParameters method)
(ExchangeCorrelation method)
(ExchangeCorrelationPotential method)
(ExternalMachineLearnedFFCalculator method)
(ExternalPotential method)
(ExtrapolationSelectionParameters method)
(FastFourier2DSolver method)
(FastFourierSolver method)
(FatBandstructure method)
(FeastSolver method)
(FermiSurface method)
(FET2DAtomisticParameterExtraction method)
(FET2DDeviceSetupParameters method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(FIRE method)
(FixAtomConstraints method)
(FixCenterOfMass method)
(FixedSpin method)
(FixStrain method)
(ForceBiasMonteCarlo method)
(ForceBiasMonteCarloNPTBerendsen method)
(Forces method)
(FragmentCalculator method)
(FragmentGenerator method)
(FullDiagonalizationSolver method)
(GasSolubility method)
(GatePotentialAlignment method)
(GaussianProcessNEBParameters method)
(GeneralizedDavidsonSolver method)
(GilbertDamping method)
(GrainBoundaryGenerator method)
(GrainBoundaryScattering method)
(GreensFunction method)
(GridData method)
(GridSampling method)
(GridValues method)
(GrimmeDFTD2 method)
(GrimmeDFTD3 method)
(GrueneisenCoefficient method)
(GWCalculator method)
(HalgrenLipscomb method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(HartreeDifferencePotential method)
(HartreePotential method)
(HeisenbergExchange method)
(HookFunctions method)
(HSECustomExchangeCorrelation method)
(HTSTEvent method)
(HTSTParameters method)
(HuckelBasisParameters method)
(HuckelCalculator method)
(HydrogenOrbital method)
(HyperdynamicsBondDistortion method)
(HyperdynamicsPositionDistortion method)
(HysteresisLoop method)
(IdealGasThermoChemistry method)
(ImageDependentPairPotential method)
(ImageStressCorrection method)
(InelasticIVCharacteristics method)
(InelasticTransmissionSpectrum method)
(InitialSpin method)
(InterfaceDefectAnalysis method)
(InterfaceFiniteSizeCorrectionParameters method)
(Interstitial method)
(InterstitialGenerator method)
(IrregularTimeMeanSquareDisplacement method)
(IsotropicFiniteSizeCorrectionParameters method)
(IterationControlParameters method)
(IterativeDiagonalizationSolver method)
(IVCharacteristics method)
(IVCurve method)
(KDotPExpansion1D method)
(KDotPExpansion3D method)
(Kerker method)
(KineticMonteCarlo method)
(KpointDensity method)
(KrylovSelfEnergy method)
(Langevin method)
(LBFGS method)
(LCAOCalculator method)
(LinearInterpolation method)
(LinkedObject method)
(LiquidEquilibrium method)
(LiquidThermodynamicIntegrationHook method)
(LocalBandstructure method)
(LocalDensityOfStates method)
(LocalDeviceDensityOfStates method)
(LocalStress method)
(LocalStructure method)
(MACEFittingParameters method)
(MagneticAnisotropy method)
(MagneticAnisotropyEnergy method)
(MaterialSpecifications method)
(MaxwellBoltzmannDistribution method)
(MDMeasurement method)
(Mobility method)
(ModelChargeCorrection method)
(MolecularConfigurationsParameters method)
(MolecularDynamicsErrorPredictionHook method)
(MolecularDynamicsMeltQuench method)
(MolecularDynamicsSnapshotsParameters method)
(MolecularEnergySpectrum method)
(MolecularReactionPath method)
(MoleculeConfiguration method)
(MomentTensorPotentialFittingParameters method)
(MomentTensorPotentialTraining method)
(MonkhorstPackGrid method)
(MTPErrorPredictionParameters method)
(MullikenPopulation method)
(MultigridSolver method)
(MultilayerBuilder method)
(NamedPointDefect method)
(NeutralAtom method)
(NonEquilibriumContour method)
(NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
(NonLinearCoefficientsParameters method)
(NonLinearParticleSwarmOptimizationParameters method)
(NonuniformGridConjugateGradientSolver method)
(NormConservingPseudoPotential method)
(NoStorage method)
(NPTBerendsen method)
(NPTBernettiBussi method)
(NPTMartynaTobiasKlein method)
(NudgedElasticBand method)
(NumericalAccuracyParameters method)
(NumericalOrbital method)
(NVEVelocityVerlet method)
(NVTBerendsen method)
(NVTBussiDonadioParrinello method)
(NVTNoseHoover method)
(OneShotSelfConsistentBornApproximation method)
(OpenMXBasisSet method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(OpticalDeformationPotentialSelfEnergy method)
(OpticalSpectrum method)
(OptimizeDeviceConfiguration method)
(OptimizedFFTGridSampling method)
(OptimizeGeometryParameters method)
(OrbitalMoment method)
(OzakiContour method)
(PairPotential method)
(ParallelConjugateGradientSolver method)
(ParallelDevicePerformanceProfile method)
(ParallelParameters method)
(PartialCharges method)
(PartialElectronDensity method)
(ParticleSwarmOptimizationParameters method)
(PartitionCoefficient method)
(PEXSISolver method)
(PhononBandstructure method)
(PhononDensityOfStates method)
(PhononTransmissionSpectrum method)
(Photocurrent method)
(PiezoelectricTensor method)
(PlaneWaveCalculator method)
(Plot method)
(PointDefectLuminescence method)
(Polarization method)
(PolarizationOrbital method)
(PolarizationParameters method)
(PolymerEquilibration method)
(PolymerSequence method)
(PositionRestraint method)
(PPCGSolver method)
(PristineConfiguration method)
(ProjectedDensityOfStates method)
(ProjectedLocalDensityOfStates method)
(ProjectedPhononDensityOfStates method)
(Projection method)
(ProjectionGenerator method)
(ProjectionList method)
(PseudoPotentialProjectorShift method)
(PulayMixer method)
(QuasiParticleConfigurationInteraction method)
(RamanSpectrum method)
(RandomDisplacementsParameters method)
(RandomSpin method)
(ReactionTemplate method)
(RealAxisContour method)
(RealSpaceSelfEnergyPDOS method)
(RecursionSelfEnergy method)
(ReferenceChemicalPotential method)
(RegularKpointGrid method)
(RelaxDimerParameters method)
(RemoveElementFromSubstrate method)
(RepeatESPPartialCharges method)
(RestartFromTrajectory method)
(ReversibleScalingThermodynamicIntegrationHook method)
(RigidBody method)
(SaddleSearchParameters method)
(SaveInMemory method)
(SecondHarmonicsGenerationSusceptibility method)
(SemiCircleContour method)
(SemiEmpiricalCalculator method)
(SemiGrandCanonicalMonteCarloHook method)
(SemiGrandCanonicalTransitionMatrixHook method)
(SequentialImageDependentPairPotential method)
(ShieldingTensors method)
(ShockleyReadHallRecombination method)
(ShockleyReadHallRecombinationRate method)
(ShockleyReadHallSupercellScalingCorrection method)
(SlaterKosterCalculator method)
(SlaterKosterOnsiteParameters method)
(SolidSolubility method)
(SolidThermodynamicIntegrationHook method)
(SolvationEnergy method)
(SolventSurface method)
(SpaceGroupConstraint method)
(SparseGreensFunction method)
(SparseRecursionSelfEnergy method)
(SphereRegion method)
(SpinDynamicsCurieTemperature method)
(SpinTransferTorque method)
(SplitInterstitial method)
(SplitInterstitialGenerator method)
(StaticHyperdynamics method)
(SteeredMolecularDynamics method)
(STM method)
(StoreOnDisk method)
(StrainConfigurationHook method)
(Stress method)
(Substitutional method)
(SubstitutionalGenerator method)
(SurfaceBandstructure method)
(SurfaceConfiguration method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
(ThermalizeSubstrate method)
(TimeStampedForceBiasMonteCarloMeltQuench method)
(TotalEnergy method)
(TrainingSet method)
(TransmissionEigenstate method)
(TransmissionEigenvalues method)
(TransmissionPathways method)
(TransmissionSpectrum method)
(TremoloXCalculator method)
(TremoloXPotentialSet method)
(TubeRegion method)
(UFFPotentialBuilder method)
(Vacancy method)
(VacancyGenerator method)
(VacuumLayer method)
(VaporPressure method)
(VelocityProjectionOptimization method)
(VibrationalInverseParticipationRatio method)
(VibrationalMode method)
(VirtualCrystalBasisSet method)
(Viscosity method)
(WavefunctionOverlapsAndEnergyDifferences method)
(ZeroVelocities method)
unit() (AllElectronDensity method)
(Axis method)
(BlochState method)
(Contour method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
UnitCell (class in NL.CommonConcepts.Configurations.BravaisLattice)
unitCell() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(PristineConfiguration method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
unitCellDirectionalVolume() (BravaisLattice method)
unitCellIndex() (Substitutional method)
(Vacancy method)
unitCellVolume() (BravaisLattice method)
unitedAtomsConfiguration() (in module NL.CommonConcepts.Configurations.UnitedAtomUtilities)
universalType() (UFFPotentialBuilder method)
unrelaxedGrainBoundaryDevice() (GrainBoundaryScattering method)
unscaledCouplingMatrix() (DeformationPotential method)
unscaledCouplingMatrixVsQ() (ElectronPhononCoupling method)
unscreenedExchange() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
unstableTransitions() (InterfaceDefectAnalysis method)
update() (AtomicChemicalPotentialList method)
(AttributesLabel method)
(Average method)
(BulkConfiguration method)
(CalculatedChemicalPotential method)
(ChargedPointDefect method)
(ChargedPointDefectConfiguration method)
(CurveFit method)
(DeviceConfiguration method)
(DynamicalMatrix method)
(FET2DAtomisticParameterExtraction method)
(FET2DSentaurusDeviceCharacteristics method)
(FET2DSentaurusModelCalibration method)
(FiniteBiasSpinTransferTorque method)
(GrainBoundaryScattering method)
(GrueneisenCoefficient method)
(HamiltonianDerivatives method)
(HarmonicChargedPointDefect method)
(InelasticIVCharacteristics method)
(IVCharacteristics method)
(MagneticAnisotropyEnergy method)
(MolecularReactionPath method)
(MoleculeConfiguration method)
(MomentTensorPotentialTraining method)
(MultilayerBuilder method)
(NudgedElasticBand method)
(OptimizeDeviceConfiguration method)
(PointDefectLuminescence method)
(PolymerEquilibration method)
(PolynomialFit method)
(PristineConfiguration method)
(RollingAverage method)
(ShockleyReadHallRecombination method)
(SurfaceConfiguration method)
(SurfaceProcessSimulation method)
(SusceptibilityDerivatives method)
(TransformedLine method)
updatedDisplacedConfiguration() (PointDefectLuminescence method)
(ShockleyReadHallRecombination method)
updatedGrainBoundaryDevice() (GrainBoundaryScattering method)
updatedPolarizedConfiguration() (MagneticAnisotropyEnergy method)
updatedSpinOrbitConfiguration() (MagneticAnisotropyEnergy method)
UpdateElectricFieldCorrection (class in NL.Dynamics.Constraints.ElectricFieldConstraint)
updateProfileInterval() (NonEquilibriumHeatExchange method)
(NonEquilibriumMomentumExchange method)
updatesPerSegment() (KDotPExpansion1D method)
updateStrategy() (ElectricFieldConstraint method)
updateTransitionCount() (KineticMonteCarlo method)
updateTransportCoefficients() (Mobility method)
upgrade() (BrennerCalculator method)
(CombinedCalculator method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(ExternalMachineLearnedFFCalculator method)
(FragmentCalculator method)
(GWCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(LinkedObject class method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
(TremoloXCalculator method)
upgradeADMMBasisSet() (LCAOCalculator method)
upper() (HorizontalFill method)
(VerticalFill method)
upperEnergyValley() (FET2DSentaurusModelCalibration method)
upperLimit() (ShockleyReadHallSupercellScalingCorrection method)
useAdmm() (ExactExchangeParameters method)
useAtomPairMatrix() (DeviceLCAOCalculator method)
(LCAOCalculator method)
useBonds() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
useCorrectionTerm() (KDotPExpansion3D method)
useElectrostaticDirectSum() (DreidingPotentialBuilder method)
(OPLSMinPotentialBuilder method)
(OPLSPotentialBuilder method)
(UFFPotentialBuilder method)
useElementSpecificCoefficients() (MomentTensorPotentialFittingParameters method)
useEquivalentBulk() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
(HamiltonianDerivatives method)
useExponentialMovingAverage() (MACEFittingParameters method)
useGhost() (ChargedPointDefect method)
useGhostAtoms() (ChargedPointDefectConfiguration method)
(MaterialSpecifications method)
useGlobalFermiLevel() (FragmentCalculator method)
useGpuAcceleration() (MomentTensorPotentialFittingParameters method)
useGroundStateQuantities() (KDotPExpansion3D method)
useInternalCoordinates() (DynamicalMatrix method)
(DynamicalMatrixParameters method)
useIntrinsicChemicalPotential() (GatePotentialAlignment method)
useKpointSymmetry() (ElectronPhononCoupling method)
(Mobility method)
useLinearizedCoefficientMatrix() (ActiveLearningSimulation method)
useLocalCParameter() (CustomExchangeCorrelation method)
(DDHCustomExchangeCorrelation method)
(ExchangeCorrelation method)
(HSECustomExchangeCorrelation method)
useMultiheadsFinetuning() (MACEFittingParameters method)
usePrincipalAxes() (ElectroOpticalTensor method)
UserDefinedTabulatedPotential (class in tremolox.potentials.potentials)
useRecursiveMethod() (RealSpaceSelfEnergyPDOS method)
usesFrameModel() (PlotFrame method)
useSymmetries() (AlgorithmParameters method)
(SecondHarmonicsGenerationSusceptibility method)
useSymmetry() (BornEffectiveCharge method)
(BornEffectiveChargeParameters method)
(DynamicalMatrixParameters method)
useWignerSeitzScheme() (DynamicalMatrixParameters method)
usingOrthogonalBasis() (HuckelHamiltonianParametrization method)
(NRLHamiltonianParametrization method)
(SlaterKosterHamiltonianParametrization method)
(StrainNiquetHamiltonianParametrization method)
V
v0f_cal() (FET2DSentaurusModelCalibration method)
Vacancy (class in NL.Defects.PointDefects)
VacancyGenerator (class in NL.Defects.VacancyGenerator)
vacuum() (CrystalInterfaceTrainingParameters method)
VacuumLayer (class in SentaurusMaterialsWorkbench.MultiLayer.MultilayerBuilderLayers)
vacuumLength() (FragmentGenerator method)
vacuumLevel() (DFTBDirectory method)
(HotbitDirectory method)
(HuckelBasisParameters method)
(SlaterKosterOnsiteParameters method)
valenceBandEdge() (Bandstructure method)
(FatBandstructure method)
(PhononBandstructure method)
valenceBandMaximum() (ChargedPointDefect method)
(PristineConfiguration method)
validateExchangeCorrelation() (DeviceLCAOCalculator static method)
validationBatchSize() (MACEFittingParameters method)
validationFraction() (MACEFittingParameters method)
validatorType() (ActiveLearningSimulation static method)
validSourceCoordinates() (Average method)
(CurveFit method)
(PolynomialFit method)
(RollingAverage method)
(TransformedLine method)
value() (BoxRegion method)
(DirichletBoundaryCondition method)
(GridData method)
(NeumannBoundaryCondition method)
(SphereRegion method)
(TubeRegion method)
values() (GridData method)
(HorizontalFill method)
(HorizontalStackedFill method)
(PairPotential method)
(Scatter method)
(VerticalFill method)
(VerticalStackedFill method)
VampireCMCAnisotropySimulation (class in NL.SpinDynamics.VampireSimulationParameters)
VampireConfigurationParameters (class in NL.SpinDynamics.VampireConfigurationParameters)
VampireCurieTemperatureSimulation (class in NL.SpinDynamics.VampireSimulationParameters)
VampireFieldCoolSimulation (class in NL.SpinDynamics.VampireSimulationParameters)
VampireHysteresisLoopSimulation (class in NL.SpinDynamics.VampireSimulationParameters)
VampireStaticHysteresisLoopSimulation (class in NL.SpinDynamics.VampireSimulationParameters)
vanDerWaalsRadius() (PeriodicTableElement method)
VaporPressure (class in NL.Calculators.CosmoRS.VaporPressure)
vaporPressure() (VaporPressure method)
variableCell() (NudgedElasticBand method)
vectors() (EndToEndDistances method)
velocities() (BulkConfiguration method)
(ConfigurationDataContainer method)
(DeviceConfiguration method)
(MDTrajectory method)
(MoleculeConfiguration method)
(SurfaceConfiguration method)
(VelocityDistribution method)
velocitiesK() (ElectronPhononCoupling method)
(Mobility method)
velocitiesKMinusQ() (ElectronPhononCoupling method)
velocitiesKMinusQVsQ() (ElectronPhononCoupling method)
velocitiesKPlusQ() (ElectronPhononCoupling method)
velocitiesKPlusQVsQ() (ElectronPhononCoupling method)
VelocityAutocorrelation (class in NL.Dynamics.MolecularDynamics.Analysis.VelocityAutocorrelation)
VelocityDistribution (class in NL.Dynamics.MolecularDynamics.Analysis.VelocityDistribution)
VelocityProjectionOptimization (class in NL.Dynamics.Optimization.OptimizerMethod)
version() (LinkedObject class method)
versionUsed() (CombinedCalculator method)
(DeviceHuckelCalculator method)
(DeviceLCAOCalculator method)
(DeviceSemiEmpiricalCalculator method)
(DeviceSlaterKosterCalculator method)
(FragmentCalculator method)
(HuckelCalculator method)
(LCAOCalculator method)
(PlaneWaveCalculator method)
(SemiEmpiricalCalculator method)
(SlaterKosterCalculator method)
VerticalBar (class in NL.GUI.Graphics.Plotter.PlotItems.Bars)
VerticalFill (class in NL.GUI.Graphics.Plotter.PlotItems.FillAreas)
VerticalLine (class in NL.GUI.Graphics.Plotter.PlotItems.Lines)
VerticalStackedFill (class in NL.GUI.Graphics.Plotter.PlotItems.FillAreas)
VessalPotential (class in tremolox.potentials.potentials)
VFFBondBendingPotential (class in tremolox.potentials.potentials)
VFFBondBendingStretchingPotential (class in tremolox.potentials.potentials)
VFFBondStretchingPotential (class in tremolox.potentials.potentials)
VFFCoplanarBondBendingPotential (class in tremolox.potentials.potentials)
VFFCrossBondStretchingPotential (class in tremolox.potentials.potentials)
VFFModifiedBondBendingPotential1 (class in tremolox.potentials.potentials)
VFFModifiedBondBendingStretchingPotential1 (class in tremolox.potentials.potentials)
VFFModifiedCoplanarBondBendingPotential1 (class in tremolox.potentials.potentials)
VFFModifiedCrossBondStretchingPotential1 (class in tremolox.potentials.potentials)
VibrationalDensityOfStates (class in NL.Dynamics.MolecularDynamics.Analysis.VibrationalDensityOfStates)
vibrationalDensityOfStates() (SpecificHeatCapacity method)
(VibrationalDensityOfStates method)
vibrationalEntropy() (IdealGasThermoChemistry method)
vibrationalInternalEnergy() (CalculatedChemicalPotential method)
(ReferenceChemicalPotential method)
VibrationalInverseParticipationRatio (class in NL.Analysis.VibrationalInverseParticipationRatio)
VibrationalMode (class in NL.Analysis.VibrationalMode)
vibrationalMode() (DielectricTensor method)
vibrations() (ChargedPointDefectConfiguration method)
(PristineConfiguration method)
vibrationsAvailable() (DefectDiffusivity method)
VirtualCrystalBasisSet (class in NL.Calculators.DensityFunctionalTheory.LCAOCalculator.VirtualCrystalBasisSet)
viscosities() (Viscosity method)
viscositiesStandardError() (Viscosity method)
Viscosity (class in NL.Dynamics.MolecularDynamics.Analysis.Viscosity)
VoidsizeDistribution (class in NL.Dynamics.MolecularDynamics.Analysis.VoidsizeDistribution)
voidsizes() (VoidsizeDistribution method)
voltage() (STM method)
volume() (ConfigurationDataContainer method)
(CrystalPropertyValidation method)
volumeElement() (AllElectronDensity method)
(BlochState method)
(CurrentDensity method)
(EffectivePotential method)
(Eigenstate method)
(ElectronDensity method)
(ElectronDifferenceDensity method)
(ElectronLocalizationFunction method)
(ElectrostaticDifferencePotential method)
(ElectrostaticPotential method)
(ExchangeCorrelationPotential method)
(ExternalPotential method)
(GridValues method)
(HartreeDifferencePotential method)
(HartreePotential method)
(LocalDeviceDensityOfStates method)
(PartialElectronDensity method)
(SpinTransferTorque method)
(STM method)
(TransmissionEigenstate method)
volumes() (CohesiveEnergyDensity method)
(ConfigurationDataContainer method)
(MDTrajectory method)
volumetricThermalExpansionCoefficient() (GrueneisenCoefficient method)
voronoiTypes() (DefectsParameters class method)
W
waveFunctionCutoff() (PlaneWaveCalculator method)
wavefunctionOverlaps() (WavefunctionOverlapsAndEnergyDifferences method)
WavefunctionOverlapsAndEnergyDifferences (class in NL.Study.PointDefectConfigurationCoordinates.ShockleyReadHallRecombinationTasks)
wavefunctionOverlapsAndEnergyDifferences() (ShockleyReadHallRecombination method)
waveNumberAxis() (RamanSpectrum method)
wavenumbers() (InfraredSpectrum method)
(VibrationalMode method)
wCompressionParameter() (GWCalculator method)
weightDecay() (MACEFittingParameters method)
WeightedLine (class in NL.GUI.Graphics.Plotter.PlotItems.WeightedLine)
weightedReflectionCoefficient() (GrainBoundaryScattering method)
weightedSpecificResistivity() (GrainBoundaryScattering method)
weightingScheme() (DeviceHuckelCalculator method)
(HuckelCalculator method)
(HuckelHamiltonianParametrization method)
weights() (CombinedCalculator method)
(Density method)
(FatBandstructure method)
(MomentTensorPotentialFittingParameters method)
(WeightedLine method)
wignerSeitzScheme() (DynamicalMatrix method)
(HamiltonianDerivatives method)
window() (RollingAverage method)
wolfsbergHelmholtzConstant() (HuckelBasisParameters method)
workfunction() (FET2DSentaurusDeviceCharacteristics method)
workFunctionDifference() (GatePotentialAlignment method)
workloadPartitioningAlgorithm() (FragmentCalculator method)
workspacePath() (DirectSolver method)
(SparseGreensFunction method)
wrap() (in module NL.CommonConcepts.Configurations.GeometryOperations.Wrap)
writeAtomicErrorEstimates() (ActiveLearningSimulation method)
(ExtrapolationSelectionParameters method)
(MTPErrorPredictionParameters method)
writeFullTrajectory() (PolymerEquilibration method)
writeMTPFiles() (MomentTensorPotentialTraining method)
writeRawForces() (OptimizeGeometryParameters method)
writeRawStress() (OptimizeGeometryParameters method)
writeToFile() (VampireCMCAnisotropySimulation method)
(VampireConfigurationParameters method)
(VampireCurieTemperatureSimulation method)
(VampireFieldCoolSimulation method)
(VampireHysteresisLoopSimulation method)
(VampireStaticHysteresisLoopSimulation method)
writeToXYZ() (MDTrajectory method)
writeVampireFiles() (in module NL.SpinDynamics.VampireInput)
X
x() (VirtualCrystalBasisSet method)
xAxis() (PlotModel method)
xData() (Average method)
(Contour method)
(CurveFit method)
(Density method)
(HorizontalBar method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalLine method)
(WeightedLine method)
xExpression() (TransformedLine method)
xmax() (BoxRegion method)
xmin() (BoxRegion method)
XRayScattering (class in NL.Dynamics.MolecularDynamics.Analysis.XRayScattering)
Y
yAxis() (PlotModel method)
yData() (Average method)
(Contour method)
(CurveFit method)
(Density method)
(HorizontalBar method)
(HorizontalLine method)
(Line method)
(PolynomialFit method)
(RollingAverage method)
(Scatter method)
(TransformedLine method)
(VerticalBar method)
(VerticalLine method)
(WeightedLine method)
yExpression() (TransformedLine method)
ymax() (BoxRegion method)
ymin() (BoxRegion method)
youngsModulus() (ElasticConstants method)
Z
ZBLPotential (class in tremolox.potentials.potentials)
ZBLStiwePotential (class in tremolox.potentials.potentials)
zData() (Contour method)
zeroInteractionPairs() (NonLinearCoefficientsParameters method)
zeroPointEnergy() (CrystalThermoChemistry method)
(IdealGasThermoChemistry method)
(PhononDensityOfStates method)
(ProjectedPhononDensityOfStates method)
ZeroVelocities (class in NL.Dynamics.MolecularDynamics.ZeroVelocities)
zmax() (BoxRegion method)
zmin() (BoxRegion method)
zSlicing() (ProjectedLocalDensityOfStates method)
zValues() (ChemicalCompositionProfile method)
(DensityProfile method)
(TemperatureProfile method)
