pseudoUtils.h File Reference

#include <headers.h>
#include <mpi.h>
#include <boost/math/distributions/normal.hpp>
#include <boost/math/special_functions/spherical_harmonic.hpp>
#include <boost/random/normal_distribution.hpp>

Go to the source code of this file.

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

Functions
void	dftfe::pseudoUtils::exchangeLocalList (const std::vector< unsigned int > &masterNodeIdList, std::vector< unsigned int > &globalMasterNodeIdList, unsigned int numMeshPartitions, const MPI_Comm &mpi_communicator)
void	dftfe::pseudoUtils::exchangeNumberingMap (std::map< int, int > &localMap, unsigned int numMeshPartitions, const MPI_Comm &mpi_communicator)
void	dftfe::pseudoUtils::getRadialFunctionVal (const double radialCoordinate, double &splineVal, const alglib::spline1dinterpolant *spline)
void	dftfe::pseudoUtils::getSphericalHarmonicVal (const double theta, const double phi, const int l, const int m, double &sphericalHarmonicVal)
void	dftfe::pseudoUtils::convertCartesianToSpherical (double *x, double &r, double &theta, double &phi)