dm_trans.h File Reference

#include <ATen/core/tensor.h>
#include "source_psi/psi.h"
#include <vector>
#include "source_base/parallel_2d.h"

Include dependency graph for dm_trans.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Namespaces
namespace	LR

Macros
#define	MO_TYPE_H

Enumerations
enum	LR::MO_TYPE {   LR::OO , LR::VO , LR::VV , LR::OO ,   LR::VO , LR::VV }

Functions
template<typename T >
std::vector< container::Tensor >	LR::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)
	calculate the 2d-block transition density matrix in AO basis using p?gemm
template<typename T >
std::vector< container::Tensor >	LR::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)
	calculate the 2d-block transition density matrix in AO basis using ?gemm
template<typename T >
std::vector< container::Tensor >	LR::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)
	calculate the 2d-block transition density matrix in AO basis using for loop (for test)

Macro Definition Documentation

MO_TYPE_H

#define MO_TYPE_H