ergo
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Functions for computing dense Coulomb and HF exchange matrices. More...
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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().