gint_rho.h

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#pragma once
 
#include <memory>
#include <vector>
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "gint.h"
#include "gint_info.h"
 
namespace ModuleGint
{
 
class Gint_rho : public Gint
{
    public:
    Gint_rho(
        const std::vector<HContainer<double>*>& dm_vec,
        const int nspin,
        double **rho,
        bool is_dm_symm = true)
        : dm_vec_(dm_vec), nspin_(nspin), is_dm_symm_(is_dm_symm), rho_(rho) {}
    
    void cal_gint();
 
    private:
    template<typename Real>
    void cal_gint_impl_();
 
    template<typename Real>
    std::vector<HContainer<Real>> init_dm_gint_() const;
 
    // rho is always accumulated in double (see phi_dot_phi). When Real=float,
    // only phi and phi_dm are fp32; the per-meshgrid reduction is fp64.
    template<typename Real>
    void cal_rho_(
        const std::vector<HContainer<Real>>& dm_gint_vec,
        const std::vector<double*>& rho_data) const;
 
    // input
    const std::vector<HContainer<double>*> dm_vec_;
    const int nspin_;
    
    // if true, it means the DMR matrix is symmetric,
    // which leads to faster computations compared to the asymmetric case.
    const bool is_dm_symm_;
 
    // output
    double ** rho_ = nullptr;
};
 
}