deepks_vdpre.cpp File Reference

#include "deepks_vdpre.h"
#include "LCAO_deepks_io.h"
#include "deepks_iterate.h"
#include "source_base/module_external/blas_connector.h"
#include "source_base/constants.h"
#include "source_base/libm/libm.h"
#include "source_base/parallel_reduce.h"
#include "source_lcao/module_hcontainer/atom_pair.h"
#include "source_io/module_parameter/parameter.h"

Include dependency graph for deepks_vdpre.cpp:

Functions
template void	DeePKS_domain::cal_v_delta_precalc< std::complex< double > > (const int nlocal, const int lmaxd, const int inlmax, const int nat, const int nks, const std::vector< int > &inl2l, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const std::vector< hamilt::HContainer< double > * > phialpha, const std::vector< torch::Tensor > gevdm, const ModuleBase::IntArray *inl_index, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, torch::Tensor &v_delta_precalc)
template void	DeePKS_domain::prepare_phialpha< std::complex< double > > (const int nlocal, const int lmaxd, const int inlmax, const int nat, const int nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const std::vector< hamilt::HContainer< double > * > phialpha, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, torch::Tensor &phialpha_out)

Function Documentation

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

template void DeePKS_domain::cal_v_delta_precalc< std::complex< double > >	(	const int	nlocal,
		const int	lmaxd,
		const int	inlmax,
		const int	nat,
		const int	nks,
		const std::vector< int > &	inl2l,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const std::vector< hamilt::HContainer< double > * >	phialpha,
		const std::vector< torch::Tensor >	gevdm,
		const ModuleBase::IntArray *	inl_index,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	GridD,
		torch::Tensor &	v_delta_precalc
	)

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

template void DeePKS_domain::prepare_phialpha< std::complex< double > >	(	const int	nlocal,
		const int	lmaxd,
		const int	inlmax,
		const int	nat,
		const int	nks,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const std::vector< hamilt::HContainer< double > * >	phialpha,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	GridD,
		torch::Tensor &	phialpha_out
	)