pulay_fs.h

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#pragma once
#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"
 
namespace PulayForceStress
{
    template<typename TK, typename TR>
    void 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);
 
    template<typename TK, typename TR>
    void 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);
 
    template<typename TK, typename TR>
    void 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);
}
#include "pulay_fs_temp.hpp"
#include "pulay_fs_gint.hpp"