deepks_orbpre.cpp File Reference

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

Include dependency graph for deepks_orbpre.cpp:

Functions
template void	DeePKS_domain::cal_orbital_precalc< double, ModuleBase::matrix > (const std::vector< ModuleBase::matrix > &dm_hl, const int nat, const int nks, const DeePKS_Param &deepks_param, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const std::vector< hamilt::HContainer< double > * > phialpha, const std::vector< torch::Tensor > gevdm, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD, torch::Tensor &orbital_precalc)

Function Documentation

DeePKS_domain::cal_orbital_precalc< double, ModuleBase::matrix >()

template void DeePKS_domain::cal_orbital_precalc< double, ModuleBase::matrix >	(	const std::vector< ModuleBase::matrix > &	dm_hl,
		const int	nat,
		const int	nks,
		const DeePKS_Param &	deepks_param,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const std::vector< hamilt::HContainer< double > * >	phialpha,
		const std::vector< torch::Tensor >	gevdm,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	GridD,
		torch::Tensor &	orbital_precalc
	)