deepks_pdm.cpp File Reference

#include "source_io/module_parameter/parameter.h"
#include "deepks_iterate.h"
#include "deepks_pdm.h"
#include "source_base/constants.h"
#include "source_base/libm/libm.h"
#include "source_base/timer.h"
#include "source_lcao/module_hcontainer/atom_pair.h"
#include "source_base/parallel_reduce.h"

Include dependency graph for deepks_pdm.cpp:

Functions
template void	DeePKS_domain::update_dmr< std::complex< double > > (const std::vector< ModuleBase::Vector3< double > > &kvec_d, const std::vector< std::vector< std::complex< double > > > &dmk, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, hamilt::HContainer< double > *dmr_deepks)
template void	DeePKS_domain::cal_pdm< std::complex< double > > (bool &init_pdm, const int inlmax, const int lmaxd, const std::vector< int > &inl2l, const ModuleBase::IntArray *inl_index, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const hamilt::HContainer< double > *dmr, const std::vector< hamilt::HContainer< double > * > phialpha, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals &pv, std::vector< torch::Tensor > &pdm)

Function Documentation

DeePKS_domain::cal_pdm< std::complex< double > >()

template void DeePKS_domain::cal_pdm< std::complex< double > >	(	bool &	init_pdm,
		const int	inlmax,
		const int	lmaxd,
		const std::vector< int > &	inl2l,
		const ModuleBase::IntArray *	inl_index,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const hamilt::HContainer< double > *	dmr,
		const std::vector< hamilt::HContainer< double > * >	phialpha,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Grid_Driver &	GridD,
		const Parallel_Orbitals &	pv,
		std::vector< torch::Tensor > &	pdm
	)

DeePKS_domain::update_dmr< std::complex< double > >()

template void DeePKS_domain::update_dmr< std::complex< double > >	(	const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const std::vector< std::vector< std::complex< double > > > &	dmk,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	GridD,
		hamilt::HContainer< double > *	dmr_deepks
	)