#include <stdlib.h>
#include <math.h>
#include "integrals_2el_layer.h"
#include "integrals_2el.h"
#include "integrals_2el_boxed.h"
#include "integrals_2el_coulomb.h"
#include "integrals_2el_exchange.h"
#include "utilities.h"
#include "output.h"
#include "memorymanag.h"
#include "densityfitting.h"
Functions | |
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_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_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 *df_data) |
Variables | |
static ergo_real * | difdenSavedDensityMatrix = NULL |
static ergo_real * | difdenSavedResultFockMatrix = NULL |
static int | difdensCount = 0 |
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_AREA_INTEGRALS, and LOG_CAT_ERROR.
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 * | df_data | |||
) |
References compute_J_by_boxes(), densfit_compute_c_vector(), densfit_compute_gamma(), densfit_compute_J(), do_output(), ergo_free(), ergo_new, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, JK::Params::threshold_J, and JK::Params::use_densfit_for_J.
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_AREA_INTEGRALS, and LOG_CAT_ERROR.
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 JK::ExchWeights::alpha, compute_J_by_boxes(), compute_JK_single_box(), compute_K_by_boxes(), JK::ExchWeights::computeRangeSeparatedExchange, do_output(), ergo_free(), ergo_malloc(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, JK::Params::threshold_J, JK::Params::threshold_K, and JK::Params::use_fmm.
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 compute_2e_matrix_list(), difdenSavedDensityMatrix, difdenSavedResultFockMatrix, difdensCount, do_output(), ergo_free(), ergo_malloc(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, JK::Params::threshold_J, and JK::Params::threshold_K.
Referenced by get_2e_matrix_and_energy_sparse().
ergo_real* difdenSavedDensityMatrix = NULL [static] |
Referenced by compute_2e_matrix_list_difden().
ergo_real* difdenSavedResultFockMatrix = NULL [static] |
Referenced by compute_2e_matrix_list_difden().
int difdensCount = 0 [static] |
Referenced by compute_2e_matrix_list_difden().