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Atomic-orbital Based Ab-initio Computation at UStc
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Namespaces | Functions
ao_to_mo_serial.cpp File Reference
#include "ao_to_mo.h"
#include "source_base/module_external/blas_connector.h"
#include "source_base/tool_title.h"
#include "source_lcao/module_lr/utils/lr_util.h"
Include dependency graph for ao_to_mo_serial.cpp:

Namespaces

namespace  LR
 

Functions

template<>
void LR::ao_to_mo_forloop_serial (const std::vector< container::Tensor > &mat_ao, const psi::Psi< double > &coeff, const int &nocc, const int &nvirt, double *mat_mo, const MO_TYPE type)
 
template<>
void LR::ao_to_mo_forloop_serial (const std::vector< container::Tensor > &mat_ao, const psi::Psi< std::complex< double > > &coeff, const int &nocc, const int &nvirt, std::complex< double > *const mat_mo, const MO_TYPE type)
 
template<>
void LR::ao_to_mo_blas (const std::vector< container::Tensor > &mat_ao, const psi::Psi< double > &coeff, const int &nocc, const int &nvirt, double *mat_mo, const bool add_on, const MO_TYPE type)
 
template<>
void LR::ao_to_mo_blas (const std::vector< container::Tensor > &mat_ao, const psi::Psi< std::complex< double > > &coeff, const int &nocc, const int &nvirt, std::complex< double > *const mat_mo, const bool add_on, const MO_TYPE type)