pulay_fs.h File Reference

#include "source_basis/module_nao/two_center_bundle.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_estate/module_pot/potential_new.h"
#include "source_cell/unitcell.h"
#include "source_lcao/stress_tools.h"
#include "pulay_fs_temp.hpp"
#include "pulay_fs_gint.hpp"

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Namespaces
namespace	PulayForceStress

Functions
template<typename TK , typename TR >
void	PulayForceStress::cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const Parallel_Orbitals &pv, const double *(&dHSx)[3], const double *(&dHSxy)[6], const bool &isforce, const bool &isstress, Record_adj *ra=nullptr, const double &factor_force=1.0, const double &factor_stress=1.0)
	for 2-center-integration terms, provided force and stress derivatives
template<typename TK , typename TR >
void	PulayForceStress::cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const Parallel_Orbitals &pv, const double *(&dHSx)[3], const double *dtau, const bool &isforce, const bool &isstress, Record_adj *ra=nullptr, const double &factor_force=1.0, const double &factor_stress=1.0)
	for 2-center-integration terms, provided force derivatives and coordinate difference
template<typename TK , typename TR >
void	PulayForceStress::cal_pulay_fs (ModuleBase::matrix &f, ModuleBase::matrix &s, const elecstate::DensityMatrix< TK, TR > &dm, const UnitCell &ucell, const elecstate::Potential *pot, const bool &isforce, const bool &isstress, const bool &set_dmr_gint=true)
	for grid-integration terms