dftfe::pseudoUtils Namespace Reference

wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag More...

Classes
struct	Element
class	PeriodicTable

Functions
std::vector< double >	XmlTagReaderMain (std::vector< std::string > tag_name, std::string file_path_in)
void	XmlTagReaderAttr (std::vector< std::string > tag_name, std::string file_path_in, std::vector< std::string > *attr_type, std::vector< std::string > *attr_value)
int	xmlNodeChildCount (std::vector< std::string > tag_name, std::string file_path_in)
void	xmltoSummaryFile (std::string file_path_in, std::string file_path_out)
void	xmltoProjectorFile (std::string file_path_in, std::string file_path_out)
void	xmltoLocalPotential (std::string file_path_in, std::string file_path_out)
void	xmltoDenomFile (std::string file_path_in, std::string file_path_out)
void	xmltoCoreDensityFile (std::string file_path_in, std::string file_path_out)
void	xmltoDensityFile (std::string file_path_in, std::string file_path_out)
void	xmltoOrbitalFile (std::string file_path_in, std::string file_path_out)
int	pseudoPotentialToDftfeParser (const std::string file_path_in, const std::string file_path_out, const int verbosity, unsigned int &nlccFlag, unsigned int &socFlag, unsigned int &pawFlag)
std::vector< int >	convert (const std::string &file, const std::string &dftfeScratchFolderName, const int verbosity, const unsigned natomTypes, const bool pseudoTestsFlag)
void	exchangeLocalList (const std::vector< unsigned int > &masterNodeIdList, std::vector< unsigned int > &globalMasterNodeIdList, unsigned int numMeshPartitions, const MPI_Comm &mpi_communicator)
void	exchangeNumberingMap (std::map< int, int > &localMap, unsigned int numMeshPartitions, const MPI_Comm &mpi_communicator)
void	getRadialFunctionVal (const double radialCoordinate, double &splineVal, const alglib::spline1dinterpolant *spline)
void	getSphericalHarmonicVal (const double theta, const double phi, const int l, const int m, double &sphericalHarmonicVal)
void	convertCartesianToSpherical (double *x, double &r, double &theta, double &phi)

Detailed Description

wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag

The functionality reads a file containing list of pseudopotential files in upf format and converts into into dftfe format -via- xml file format

Author

Phani Motamarri

Function Documentation

convert()

std::vector< int > dftfe::pseudoUtils::convert	(	const std::string &	file,
		const std::string &	dftfeScratchFolderName,
		const int	verbosity,
		const unsigned	natomTypes,
		const bool	pseudoTestsFlag )

convertCartesianToSpherical()

void dftfe::pseudoUtils::convertCartesianToSpherical ( double * x, double & r, double & theta, double & phi )

inline

exchangeLocalList()

void dftfe::pseudoUtils::exchangeLocalList ( const std::vector< unsigned int > & masterNodeIdList, std::vector< unsigned int > & globalMasterNodeIdList, unsigned int numMeshPartitions, const MPI_Comm & mpi_communicator )

inline

exchangeNumberingMap()

void dftfe::pseudoUtils::exchangeNumberingMap ( std::map< int, int > & localMap, unsigned int numMeshPartitions, const MPI_Comm & mpi_communicator )

inline

getRadialFunctionVal()

void dftfe::pseudoUtils::getRadialFunctionVal ( const double radialCoordinate, double & splineVal, const alglib::spline1dinterpolant * spline )

inline

getSphericalHarmonicVal()

void dftfe::pseudoUtils::getSphericalHarmonicVal ( const double theta, const double phi, const int l, const int m, double & sphericalHarmonicVal )

inline

pseudoPotentialToDftfeParser()

int dftfe::pseudoUtils::pseudoPotentialToDftfeParser	(	const std::string	file_path_in,
		const std::string	file_path_out,
		const int	verbosity,
		unsigned int &	nlccFlag,
		unsigned int &	socFlag,
		unsigned int &	pawFlag )

xmlNodeChildCount()

int dftfe::pseudoUtils::xmlNodeChildCount	(	std::vector< std::string >	tag_name,
		std::string	file_path_in )

XmlTagReaderAttr()

void dftfe::pseudoUtils::XmlTagReaderAttr	(	std::vector< std::string >	tag_name,
		std::string	file_path_in,
		std::vector< std::string > *	attr_type,
		std::vector< std::string > *	attr_value )

XmlTagReaderMain()

std::vector< double > dftfe::pseudoUtils::XmlTagReaderMain	(	std::vector< std::string >	tag_name,
		std::string	file_path_in )

xmltoCoreDensityFile()

void dftfe::pseudoUtils::xmltoCoreDensityFile	(	std::string	file_path_in,
		std::string	file_path_out )

xmltoDenomFile()

void dftfe::pseudoUtils::xmltoDenomFile	(	std::string	file_path_in,
		std::string	file_path_out )

xmltoDensityFile()

void dftfe::pseudoUtils::xmltoDensityFile	(	std::string	file_path_in,
		std::string	file_path_out )

xmltoLocalPotential()

void dftfe::pseudoUtils::xmltoLocalPotential	(	std::string	file_path_in,
		std::string	file_path_out )

xmltoOrbitalFile()

void dftfe::pseudoUtils::xmltoOrbitalFile	(	std::string	file_path_in,
		std::string	file_path_out )

xmltoProjectorFile()

void dftfe::pseudoUtils::xmltoProjectorFile	(	std::string	file_path_in,
		std::string	file_path_out )

xmltoSummaryFile()

void dftfe::pseudoUtils::xmltoSummaryFile	(	std::string	file_path_in,
		std::string	file_path_out )