dm_trans.h

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#pragma once
// use tensor or basematrix in the future
#include <ATen/core/tensor.h>
#include "source_psi/psi.h"
#include <vector>
#ifdef __MPI
#include "source_base/parallel_2d.h"
#endif
namespace LR
{
 
#ifndef MO_TYPE_H
#define MO_TYPE_H
    enum MO_TYPE { OO, VO, VV };
#endif
 
#ifdef __MPI
    template<typename T>
    std::vector<container::Tensor> cal_dm_trans_pblas(
        const T* const X_istate,
        const Parallel_2D& px,
        const psi::Psi<T>& c,
        const Parallel_2D& pc,
        const int naos,
        const int nocc,
        const int nvirt,
        const Parallel_2D& pmat,
        const T factor = (T)1.0,
        const MO_TYPE type = MO_TYPE::VO);
#endif
 
    template<typename T>
    std::vector<container::Tensor> cal_dm_trans_blas(
        const T* const X_istate,
        const psi::Psi<T>& c,
        const int& nocc, const int& nvirt,
        const T factor = (T)1.0,
        const MO_TYPE type = MO_TYPE::VO);
 
    // for test
    template<typename T>
    std::vector<container::Tensor> cal_dm_trans_forloop_serial(
        const T* const X_istate,
        const psi::Psi<T>& c,
        const int& nocc, const int& nvirt,
        const T factor = (T)1.0,
        const MO_TYPE type = MO_TYPE::VO);
}