gint_fvl.h

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#pragma once
 
#include <memory>
#include <vector>
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_base/matrix.h"
#include "gint.h"
#include "gint_info.h"
 
namespace ModuleGint
{
 
class Gint_fvl : public Gint
{
    public:
    Gint_fvl(
        const int nspin,
        const std::vector<const double*>& vr_eff,
        const std::vector<HContainer<double>*>& dm_vec,
        const bool isforce,
        const bool isstress,
        ModuleBase::matrix* fvl,
        ModuleBase::matrix* svl)
        : nspin_(nspin), vr_eff_(vr_eff), dm_vec_(dm_vec),
          isforce_(isforce), isstress_(isstress), fvl_(fvl), svl_(svl),
          dr3_(gint_info_->get_mgrid_volume()) {}
 
    void cal_gint();
 
    private:
    void init_dm_gint_();
 
    void cal_fvl_svl_();
 
    // input
    const int nspin_;
    std::vector<const double*> vr_eff_;
    std::vector<HContainer<double>*> dm_vec_;
    const bool isforce_;
    const bool isstress_;
 
    // output
    ModuleBase::matrix* fvl_;
    ModuleBase::matrix* svl_;
 
    // intermediate variables
    std::vector<HContainer<double>> dm_gint_vec_;
 
    double dr3_;
};
 
}