ergo
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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 BasisInfoStruct::noOfBasisFuncs, ergo_new, DensfitData::using_file, DensfitData::f, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, DensfitData::ptr, LOG_CAT_ERROR, and ergo_free().
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 do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, BasisInfoStruct::noOfBasisFuncs, LOG_CAT_ERROR, and compute_gamma_or_J_shelldriven().
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 BasisInfoStruct::noOfBasisFuncs, compute_gamma_or_J_shelldriven(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, and LOG_CAT_INFO.
Referenced by compute_2e_matrix_coulomb().
void densfit_destroy | ( | DensfitData * | p | ) |
References DensfitData::using_file, DensfitData::f, ergo_free(), and DensfitData::ptr.
DensfitData* densfit_init | ( | const IntegralInfo * | integralInfo, |
const BasisInfoStruct & | basisInfoDensFit | ||
) |
References BasisInfoStruct::noOfBasisFuncs, ergo_new, do_2center_integral(), DensfitData::using_file, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, DensfitData::f, ergo_free(), and DensfitData::ptr.
Referenced by SCF_general::SCF_general().