Functions for computing dense Coulomb and HF exchange matrices. More...
#include "integral_info.h"
#include "basisinfo.h"
#include "integrals_2el.h"
Go to the source code of this file.
Functions | |
int | compute_2e_matrix_exchange (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold) |
int | compute_2e_matrix_coulomb (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params) |
Functions for computing dense Coulomb and HF exchange matrices.
int compute_2e_matrix_coulomb | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
ergo_real * | J, | |||
ergo_real * | dens, | |||
const JK::Params & | J_K_params | |||
) |
References compute_J_by_boxes(), do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and LOG_CAT_INFO.
Referenced by get_2e_matrix_and_energy_sparse().
int compute_2e_matrix_exchange | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
const JK::ExchWeights & | CAM_params, | |||
ergo_real * | K, | |||
ergo_real * | dens, | |||
ergo_real | threshold | |||
) |
References compute_K_by_boxes_dense(), and JK::Params::threshold_K.
Referenced by get_2e_matrix_and_energy_sparse().