Class containing the user input variables. More...

#include <context.h>

Public Member Functions
std::string	getG2PlotStyle ()

void	setG2PlotStyle (const std::string &x)

std::string	getG2MeshStyle ()

void	setG2MeshStyle (const std::string &x)

Eigen::Vector3d	getG2PlotFixedPoint ()

void	setG2PlotFixedPoint (const Eigen::Vector3d &x)

std::pair< int, int >	getG2PlotEl1Bands ()

void	setG2PlotEl1Bands (const std::pair< int, int > &x)

std::pair< int, int >	getG2PlotEl2Bands ()

void	setG2PlotEl2Bands (const std::pair< int, int > &x)

std::pair< int, int >	getG2PlotPhBands ()

void	setG2PlotPhBands (const std::pair< int, int > &x)

std::string	getPhFC2FileName ()
	gets the name of the file containing the lattice force constants. More...

void	setPhFC2FileName (const std::string &x)

std::string	getPhFC3FileName ()

void	setPhFC3FileName (const std::string &x)

std::string	getPhonopyDispFileName ()

void	setPhonopyDispFileName (const std::string &x)

std::string	getPhonopyBORNFileName ()

std::string	getElphFileName ()

void	setElphFileName (const std::string &x)

std::string	getWannier90Prefix ()

void	setWannier90Prefix (const std::string &x)

std::string	getQuantumEspressoPrefix ()

void	setQuantumEspressoPrefix (const std::string &x)

std::string	getJDFTxScfOutFile ()

void	setJDFTxScfOutFile (const std::string &x)

std::string	getElPhInterpolation ()

double	getEpaSmearingEnergy () const

double	getEpaDeltaEnergy () const

double	getEpaMinEnergy () const

double	getEpaMaxEnergy () const

int	getEpaNumBins () const

std::string	getElectronH0Name ()
	gets the name of the file containing the electronic band structure. More...

void	setElectronH0Name (const std::string &x)

double	getElectronFourierCutoff () const
	gets the value of the cutoff to be used for the Fourier interpolation of the band structure. More...

std::string	getAppName ()
	gets the type of calculation to be run. More...

std::string	getSumRuleFC2 ()
	gets the sum rule to be imposed on the lattice force constants. More...

void	setSumRuleFC2 (const std::string &x)

Eigen::Vector3i	getQMesh ()
	gets the mesh of points for harmonic phonon properties. More...

Eigen::Vector3i	getKMesh ()
	gets the mesh of points for harmonic electronic properties. More...

Eigen::Vector3i	getKMeshPhEl ()
	getter for the kMesh used to sample the fermi surface in phEl scattering calculation More...

void	setKMeshPhEl (Eigen::Vector3i newKMeshPhEl)
	setter for the kMesh used to sample the fermi surface in phEl scattering calculation More...

std::string	getWindowType ()
	gets the Window type to be used to filter out states that don't contribute to transport. More...

void	setWindowType (const std::string &x)

Eigen::Vector2d	getWindowEnergyLimit ()
	gets the values of energy limits to be used with a window on energies. More...

void	setWindowEnergyLimit (const Eigen::Vector2d &x)

double	getWindowPopulationLimit () const
	gets the value of population above which a state is considered active. More...

void	setWindowPopulationLimit (const double &x)

Eigen::VectorXd	getChemicalPotentials ()
	gets the value of chemical potentials (in Rydberg) to be used in the calculation of transport properties More...

Eigen::VectorXd	getDopings ()
	gets the value of chemical potentials (in Rydberg) to be used in the calculation of transport properties More...

void	setDopings (const Eigen::VectorXd &x)

Eigen::VectorXd	getTemperatures ()
	gets the value of temperatures (in Rydberg) to be used in the calculation of transport properties More...

void	setTemperatures (const Eigen::VectorXd &x)

std::vector< std::string >	getSolverBTE ()

double	getConvergenceThresholdBTE () const

int	getMaxIterationsBTE () const

int	getDimensionality () const

double	getThickness () const

double	getDosMinEnergy () const

double	getDosMaxEnergy () const

double	getDosDeltaEnergy () const

Eigen::MatrixXd	getInputAtomicPositions ()

Eigen::VectorXi	getInputAtomicSpecies ()

std::vector< std::string >	getInputSpeciesNames ()

void	setInputAtomicPositions (const Eigen::MatrixXd &x)

void	setInputAtomicSpecies (const Eigen::VectorXi &x)

void	setInputSpeciesNames (const std::vector< std::string > &x)

Eigen::Tensor< double, 3 >	getPathExtrema ()

std::vector< std::string >	getPathLabels ()

double	getDeltaPath () const

bool	getOutputEigendisplacements () const

bool	getOutputUNTimes () const

double	getFermiLevel () const

void	setFermiLevel (const double &x)

double	getNumOccupiedStates () const

void	setNumOccupiedStates (const double &x)

bool	getHasSpinOrbit () const

void	setHasSpinOrbit (const bool &x)

double	getSpinDegeneracyFactor () const

void	setSpinDegeneracyFactor (const double &x)

int	getSmearingMethod () const

double	getSmearingWidth () const

void	setSmearingWidth (const double &x)

double	getElSmearingWidth () const

void	setElSmearingWidth (const double &x)

double	getPhSmearingWidth () const

void	setPhSmearingWidth (const double &x)

double	getAdaptiveSmearingPrefactor () const

void	setAdaptiveSmearingPrefactor (const double &x)

double	getConstantRelaxationTime () const

bool	getScatteringMatrixInMemory () const

void	setScatteringMatrixInMemory (const bool &x)

bool	getUseSymmetries () const

void	setUseSymmetries (const bool &x)

bool	getSymmetrizeBandStructure () const

void	setSymmetrizeBandStructure (const bool &x)

bool	getWithIsotopeScattering () const

Eigen::VectorXd	getMasses ()

Eigen::VectorXd	getIsotopeCouplings ()

double	getEeFermiLiquidCoefficient () const

double	getBoundaryLength () const

std::string	getEpaFileName ()

double	getMinChemicalPotential () const

double	getMaxChemicalPotential () const

double	getDeltaChemicalPotential () const

double	getMinTemperature () const

double	getMaxTemperature () const

double	getDeltaTemperature () const

double	getEpaEnergyRange () const

double	getEpaEnergyStep () const

double	getEFermiRange () const

void	setupFromInput (const std::string &fileName)
	Reads the user-provided input file and saves the input parameters. More...

void	printInputSummary (const std::string &fileName)
	Prints the user-provided input variables to output, including default values. More...

void	inputSanityCheck ()
	Sanity checks the input variables to make sure they agree. More...

Eigen::VectorXi	getCoreElectrons ()

void	setCoreElectrons (const Eigen::VectorXi &x)

bool	getDistributedElPhCoupling () const

void	setDistributedElPhCoupling (const bool &x)

int	getHdf5ElPhFileFormat () const

void	setHdf5ElPhFileFormat (const int &x)

std::string	getWsVecFileName () const

void	setWsVecFileName (const std::string &x)

bool	getUseDragTerms () const

void	setUseDragTerms (const bool &x)

bool	getEnforceDetailedBalance () const

void	setEnforceDetailedBalance (const bool &x)

bool	getSymmetrizeMatrix () const

void	setSymmetrizeMatrix (const bool &x)

bool	getUseUpperTriangle () const

void	setUseUpperTriangle (const bool &x)

int	getNumRelaxonsEigenvalues () const

void	setNumRelaxonsEigenvalues (const int &x)

bool	getCheckNegativeRelaxons () const

bool	setCheckNegativeRelaxons () const

bool	getEnforcePositiveSemiDefinite () const

void	setEnforcePositiveSemiDefinite (const bool &x)

Detailed Description

This class is mostly a container for the input variables.

To add a new variable, write a get/set method, and modify setupFromInput().

Member Function Documentation

◆ getAppName()

std::string Context::getAppName ( )

Returns: x: the name of the calculation, e.g. "electron-phonon" or "phonon-phonon".

Here is the caller graph for this function:

◆ getChemicalPotentials()

Eigen::VectorXd Context::getChemicalPotentials ( )

Returns: x: the vector of values for chemical potentials

Here is the caller graph for this function:

◆ getDopings()

Eigen::VectorXd Context::getDopings ( )

Returns: x: the vector of values for chemical potentials

Here is the caller graph for this function:

◆ getElectronFourierCutoff()

double Context::getElectronFourierCutoff ( ) const

Returns: r: the cutoff value.

Here is the caller graph for this function:

◆ getElectronH0Name()

std::string Context::getElectronH0Name ( )

For Quantum Espresso, this is the path to the XML file.

Returns: path: the file path.

Here is the caller graph for this function:

◆ getKMesh()

Eigen::Vector3i Context::getKMesh ( )

Returns: path: an array with 3 integers representing the k-point mesh.

Here is the caller graph for this function:

◆ getKMeshPhEl()

Eigen::Vector3i Context::getKMeshPhEl ( )

Returns: mesh: the Kmesh used in phEl scattering calculation

◆ getPhFC2FileName()

std::string Context::getPhFC2FileName ( )

For Quantum Espresso, this is the path to the file produced by q2r.

Returns: x: the file path.

Here is the caller graph for this function:

◆ getQMesh()

Eigen::Vector3i Context::getQMesh ( )

Returns: path: an array with 3 integers representing the q-point mesh.

Here is the caller graph for this function:

◆ getSumRuleFC2()

std::string Context::getSumRuleFC2 ( )

Returns: x: the name of the sum rule, i.e. "simple" or "crystal".

Here is the caller graph for this function:

◆ getTemperatures()

Eigen::VectorXd Context::getTemperatures ( )

Returns: x: the vector of values for temperatures

Here is the caller graph for this function:

◆ getWindowEnergyLimit()

Eigen::Vector2d Context::getWindowEnergyLimit ( )

Returns: x: a vector of 2 doubles representing the minimum and maximum values of energies that will be used

Here is the caller graph for this function:

◆ getWindowPopulationLimit()

double Context::getWindowPopulationLimit ( ) const

i.e. the state will be used if its occupation number deviates from 0 or 1 by at least this amount.

Returns: x: the <double> value of the population threshold.

Here is the caller graph for this function:

◆ getWindowType()

std::string Context::getWindowType ( )

Returns: path: an array with 3 integers representing the k-point mesh.

Parameters

windowType a string, which can take values "none", "energy", or "population"

Here is the caller graph for this function:

◆ inputSanityCheck()

void Context::inputSanityCheck ( )

TODO: This function should be replaced with a better system in the future.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ printInputSummary()

void Context::printInputSummary ( const std::string & fileName )

Parameters

fileName path to the input file, just to print where input came from.

Here is the call graph for this function:

◆ setKMeshPhEl()

void Context::setKMeshPhEl ( Eigen::Vector3i newKMeshPhEl )

Parameters

kmesh the Kmesh used in phEl scattering calculation

◆ setupFromInput()

void Context::setupFromInput ( const std::string & fileName )

Parameters

fileName path to the input file

Here is the call graph for this function:

Public Member Functions

Detailed Description

Member Function Documentation

◆ getAppName()

◆ getChemicalPotentials()

◆ getDopings()

◆ getElectronFourierCutoff()

◆ getElectronH0Name()

◆ getKMesh()

◆ getKMeshPhEl()

◆ getPhFC2FileName()

◆ getQMesh()

◆ getSumRuleFC2()

◆ getTemperatures()

◆ getWindowEnergyLimit()

◆ getWindowPopulationLimit()

◆ getWindowType()

◆ inputSanityCheck()

◆ printInputSummary()

◆ setKMeshPhEl()

◆ setupFromInput()