deepks_force.cpp File Reference

#include "source_io/module_parameter/parameter.h"
#include "deepks_force.h"
#include "deepks_iterate.h"
#include "source_base/constants.h"
#include "source_base/libm/libm.h"
#include "source_base/timer.h"
#include "source_base/vector3.h"
#include "source_lcao/module_hcontainer/atom_pair.h"

Include dependency graph for deepks_force.cpp:

Functions
template void	DeePKS_domain::cal_f_delta< std::complex< double > > (const hamilt::HContainer< double > *dmr, const UnitCell &ucell, const LCAO_Orbitals &orb, const Grid_Driver &GridD, const Parallel_Orbitals &pv, const int nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d, std::vector< hamilt::HContainer< double > * > phialpha, double **gedm, ModuleBase::IntArray *inl_index, ModuleBase::matrix &f_delta, const bool isstress, ModuleBase::matrix &svnl_dalpha)

Function Documentation

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

template void DeePKS_domain::cal_f_delta< std::complex< double > >	(	const hamilt::HContainer< double > *	dmr,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Grid_Driver &	GridD,
		const Parallel_Orbitals &	pv,
		const int	nks,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		std::vector< hamilt::HContainer< double > * >	phialpha,
		double **	gedm,
		ModuleBase::IntArray *	inl_index,
		ModuleBase::matrix &	f_delta,
		const bool	isstress,
		ModuleBase::matrix &	svnl_dalpha
	)