ergo
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#include "integral_info.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "densityfitting.h"
Go to the source code of this file.
Functions | |
int | compute_2e_matrix_list (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params, ergo_real **resultList, ergo_real **densList, int noOfMatrices, const JK::Params &J_K_params) |
int | compute_2e_matrix_list_difden (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params, ergo_real **resultList, ergo_real **densList, int noOfMatrices, const JK::Params &J_K_params) |
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_matrices_exchange (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params, int noOfMatrices, ergo_real **K_list, ergo_real **D_list, ergo_real threshold) |
int | compute_2e_matrix_coulomb (const BasisInfoStruct &basisInfo, const BasisInfoStruct &basisInfoDensFit, const IntegralInfo *integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params, DensfitData *U_inverse) |
int compute_2e_matrices_exchange | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo * | integralInfo, | ||
const JK::ExchWeights & | CAM_params, | ||
int | noOfMatrices, | ||
ergo_real ** | K_list, | ||
ergo_real ** | D_list, | ||
ergo_real | threshold | ||
) |
References do_output(), LOG_CAT_ERROR, and LOG_AREA_INTEGRALS.
int compute_2e_matrix_coulomb | ( | const BasisInfoStruct & | basisInfo, |
const BasisInfoStruct & | basisInfoDensFit, | ||
const IntegralInfo * | integralInfo, | ||
ergo_real * | J, | ||
ergo_real * | dens, | ||
const JK::Params & | J_K_params, | ||
DensfitData * | U_inverse | ||
) |
References JK::Params::use_densfit_for_J, ergo_new, BasisInfoStruct::noOfBasisFuncs, densfit_compute_gamma(), JK::Params::threshold_J, do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, densfit_compute_c_vector(), densfit_compute_J(), ergo_free(), LOG_CAT_INFO, and compute_J_by_boxes().
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 do_output(), LOG_CAT_ERROR, and LOG_AREA_INTEGRALS.
Referenced by get_2e_matrix_and_energy_sparse().
int compute_2e_matrix_list | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo * | integralInfo, | ||
const JK::ExchWeights & | CAM_params, | ||
ergo_real ** | resultList, | ||
ergo_real ** | densList, | ||
int | noOfMatrices, | ||
const JK::Params & | J_K_params | ||
) |
References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, ergo_malloc(), JK::Params::threshold_J, JK::Params::threshold_K, JK::ExchWeights::computeRangeSeparatedExchange, compute_JK_single_box(), JK::Params::use_fmm, compute_J_by_boxes(), compute_K_by_boxes(), JK::ExchWeights::alpha, LOG_CAT_INFO, and ergo_free().
Referenced by compute_2e_matrix_list_difden(), and get_2e_matrix_and_energy_sparse().
int compute_2e_matrix_list_difden | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo * | integralInfo, | ||
const JK::ExchWeights & | CAM_params, | ||
ergo_real ** | resultList, | ||
ergo_real ** | densList, | ||
int | noOfMatrices, | ||
const JK::Params & | J_K_params | ||
) |
References do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, BasisInfoStruct::noOfBasisFuncs, difdensCount, LOG_CAT_INFO, ergo_free(), difdenSavedDensityMatrix, difdenSavedResultFockMatrix, compute_2e_matrix_list(), ergo_malloc(), JK::Params::threshold_J, and JK::Params::threshold_K.
Referenced by get_2e_matrix_and_energy_sparse().