DFT-FE 1.3.0-pre
Density Functional Theory With Finite-Elements
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dftfe::dftfeWrapper Member List

This is the complete list of members for dftfe::dftfeWrapper, including all inherited members.

clear()dftfe::dftfeWrapper
computeDFTFreeEnergy(const bool computeIonForces=true, const bool computeCellStress=false)dftfe::dftfeWrapper
computeStress()dftfe::dftfeWrapper
createScratchFolder()dftfe::dftfeWrapperprivate
d_dftfeBasePtrdftfe::dftfeWrapperprivate
d_dftfeParamsPtrdftfe::dftfeWrapperprivate
d_isDeviceToMPITaskBindingSetInternallydftfe::dftfeWrapperprivate
d_mpi_comm_parentdftfe::dftfeWrapperprivate
d_scratchFolderNamedftfe::dftfeWrapperprivate
deformCell(const std::vector< std::vector< double > > deformationGradient)dftfe::dftfeWrapper
dftfeWrapper()dftfe::dftfeWrapper
dftfeWrapper(const std::string parameter_file, const MPI_Comm &mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode="GS", const std::string restartFilesPath=".", const dftfe::Int _verbosity=1, const bool useDevice=false)dftfe::dftfeWrapper
dftfeWrapper(const std::string parameter_file, const std::string restartCoordsFile, const std::string restartDomainVectorsFile, const MPI_Comm &mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode="GS", const std::string restartFilesPath=".", const dftfe::Int _verbosity=1, const bool useDevice=false, const bool isScfRestart=true)dftfe::dftfeWrapper
dftfeWrapper(const MPI_Comm &mpi_comm_parent, const bool useDevice, const std::vector< std::vector< double > > atomicPositionsCart, const std::vector< dftfe::uInt > atomicNumbers, const std::vector< std::vector< double > > cell, const std::vector< bool > pbc, const std::vector< dftfe::uInt > mpGrid=std::vector< dftfe::uInt >{1, 1, 1}, const std::vector< bool > mpGridShift=std::vector< bool >{false, false, false}, const bool spinPolarizedDFT=false, const double startMagnetization=0.0, const double fermiDiracSmearingTemp=500.0, const dftfe::uInt npkpt=0, const double meshSize=0.8, const double scfMixingParameter=0.2, const dftfe::Int verbosity=-1, const bool setDeviceToMPITaskBindingInternally=false)dftfe::dftfeWrapper
getAtomicNumbers() constdftfe::dftfeWrapper
getAtomPositionsCart() constdftfe::dftfeWrapper
getAtomPositionsFrac() constdftfe::dftfeWrapper
getCell() constdftfe::dftfeWrapper
getCellStress() constdftfe::dftfeWrapper
getDftfeBasePtr()dftfe::dftfeWrapper
getDftfeParamsPtr()dftfe::dftfeWrapper
getDFTFreeEnergy() constdftfe::dftfeWrapper
getElectronicEntropicEnergy() constdftfe::dftfeWrapper
getForcesAtoms() constdftfe::dftfeWrapper
getPBC() constdftfe::dftfeWrapper
getValenceElectronNumbers() constdftfe::dftfeWrapper
globalHandlesFinalize()dftfe::dftfeWrapperstatic
globalHandlesInitialize(const MPI_Comm &mpi_comm_world)dftfe::dftfeWrapperstatic
initialize(const bool setDeviceToMPITaskBindingInternally, const bool useDevice)dftfe::dftfeWrapperprivate
reinit(const std::string parameter_file, const MPI_Comm &mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode="GS", const std::string restartFilesPath=".", const dftfe::Int _verbosity=1, const bool useDevice=false)dftfe::dftfeWrapper
reinit(const std::string parameter_file, const std::string restartCoordsFile, const std::string restartDomainVectorsFile, const MPI_Comm &mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode="GS", const std::string restartFilesPath=".", const dftfe::Int _verbosity=1, const bool useDevice=false, const bool isScfRestart=true)dftfe::dftfeWrapper
reinit(const MPI_Comm &mpi_comm_parent, const bool useDevice, const std::vector< std::vector< double > > atomicPositionsCart, const std::vector< dftfe::uInt > atomicNumbers, const std::vector< std::vector< double > > cell, const std::vector< bool > pbc, const std::vector< dftfe::uInt > mpGrid=std::vector< dftfe::uInt >{1, 1, 1}, const std::vector< bool > mpGridShift=std::vector< bool >{false, false, false}, const bool spinPolarizedDFT=false, const double startMagnetization=0.0, const double fermiDiracSmearingTemp=500.0, const dftfe::uInt npkpt=0, const double meshSize=0.8, const double scfMixingParameter=0.2, const dftfe::Int verbosity=-1, const bool setDeviceToMPITaskBindingInternally=false)dftfe::dftfeWrapper
run()dftfe::dftfeWrapper
updateAtomPositions(const std::vector< std::vector< double > > atomsDisplacements)dftfe::dftfeWrapper
writeDomainAndAtomCoordinates(const std::string Path) constdftfe::dftfeWrapper
writeMesh()dftfe::dftfeWrapper
~dftfeWrapper()dftfe::dftfeWrapper
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