#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "integrals_2el.h"
Go to the source code of this file.
Functions | |
int | compute_V_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML) |
int | compute_overlap_matrix_sparse (const BasisInfoStruct &basisInfo, symmMatrix &S_symm, std::vector< int > const &permutationHML) |
int | compute_operator_matrix_sparse_symm (const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML) |
int | compute_J_by_boxes_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML) |
int | compute_K_by_boxes_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, symmMatrix &K, symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML) |
Returns the exchange matrix multiplied by 0.5. | |
int | compute_K_by_boxes_sparse_nosymm (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &K, normalMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML) |
int compute_J_by_boxes_sparse | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
const JK::Params & | J_K_params, | |||
symmMatrix & | J, | |||
const symmMatrix & | densityMatrix_sparse, | |||
std::vector< int > const & | permutationHML | |||
) |
int compute_K_by_boxes_sparse | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
const JK::ExchWeights & | CAM_params, | |||
const JK::Params & | J_K_params, | |||
symmMatrix & | K, | |||
symmMatrix & | densityMatrix_sparse, | |||
std::vector< int > const & | permutationHML, | |||
std::vector< int > const & | inversePermutationHML | |||
) |
Returns the exchange matrix multiplied by 0.5.
To get the correct value multiply K by 2.
int compute_K_by_boxes_sparse_nosymm | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
const JK::ExchWeights & | CAM_params, | |||
const JK::Params & | J_K_params, | |||
normalMatrix & | K, | |||
normalMatrix & | densityMatrix_sparse, | |||
std::vector< int > const & | permutationHML, | |||
std::vector< int > const & | inversePermutationHML | |||
) |
int compute_operator_matrix_sparse_symm | ( | const BasisInfoStruct & | basisInfo, | |
int | pow_x, | |||
int | pow_y, | |||
int | pow_z, | |||
symmMatrix & | A_symm, | |||
std::vector< int > const & | permutationHML | |||
) |
int compute_overlap_matrix_sparse | ( | const BasisInfoStruct & | basisInfo, | |
symmMatrix & | S_symm, | |||
std::vector< int > const & | permutationHML | |||
) |
int compute_V_sparse | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
const Molecule & | molecule, | |||
ergo_real | threshold, | |||
ergo_real | boxSize, | |||
symmMatrix & | V, | |||
std::vector< int > const & | permutationHML | |||
) |