#include <stdio.h>
#include "basisinfo.h"
#include "integrals_2el.h"
Go to the source code of this file.
Classes | |
struct | DensfitData |
Functions | |
DensfitData * | densfit_init (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit) |
void | densfit_destroy (DensfitData *p) |
int | densfit_compute_alpha_beta_matrix_inverse (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, ergo_real *result_U_inverse) |
int | densfit_compute_gamma (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, ergo_real *densityMatrix, ergo_real *result_gamma, ergo_real threshold) |
int | densfit_compute_c_vector (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, DensfitData *U_inverse, ergo_real *gamma, ergo_real *result_c_vector) |
int | densfit_compute_J (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, ergo_real *c_vector, ergo_real *result_J, ergo_real threshold) |
int densfit_compute_alpha_beta_matrix_inverse | ( | const IntegralInfo * | integralInfo, | |
const BasisInfoStruct & | basisInfoDensFit, | |||
ergo_real * | result_U_inverse | |||
) |
int densfit_compute_c_vector | ( | const IntegralInfo * | integralInfo, | |
const BasisInfoStruct & | basisInfoDensFit, | |||
DensfitData * | U_inverse, | |||
ergo_real * | gamma, | |||
ergo_real * | result_c_vector | |||
) |
References do_output(), ergo_free(), ergo_new, DensfitData::f, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, DensfitData::ptr, and DensfitData::using_file.
Referenced by compute_2e_matrix_coulomb().
int densfit_compute_gamma | ( | const IntegralInfo * | integralInfo, | |
const BasisInfoStruct & | basisInfoMain, | |||
const BasisInfoStruct & | basisInfoDensFit, | |||
ergo_real * | densityMatrix, | |||
ergo_real * | result_gamma, | |||
ergo_real | threshold | |||
) |
References compute_gamma_or_J_shelldriven(), do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_2e_matrix_coulomb().
int densfit_compute_J | ( | const IntegralInfo * | integralInfo, | |
const BasisInfoStruct & | basisInfoMain, | |||
const BasisInfoStruct & | basisInfoDensFit, | |||
ergo_real * | c_vector, | |||
ergo_real * | result_J, | |||
ergo_real | threshold | |||
) |
References compute_gamma_or_J_shelldriven(), do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_2e_matrix_coulomb().
void densfit_destroy | ( | DensfitData * | p | ) |
References ergo_free(), DensfitData::f, DensfitData::ptr, and DensfitData::using_file.
DensfitData* densfit_init | ( | const IntegralInfo * | integralInfo, | |
const BasisInfoStruct & | basisInfoDensFit | |||
) |
References do_2center_integral(), do_output(), ergo_free(), ergo_new, DensfitData::f, LOG_AREA_INTEGRALS, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, DensfitData::ptr, and DensfitData::using_file.
Referenced by SCF_general::SCF_general().