ergo
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Functions | |
ergo_real | simplePrimVintegral_list (DistributionSpecStruct *list, int nPrims, const Atom *atom, ergo_real threshold, const IntegralInfo &integralInfo) |
int | compute_V_matrix_full (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result) |
int | compute_V_and_gradient_linear (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list) |
int compute_V_and_gradient_linear | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | molecule, | ||
ergo_real | threshold, | ||
ergo_real | boxSize, | ||
const basis_func_index_pair_struct_1el * | basisFuncIndexPairList, | ||
ergo_real * | V_list, | ||
int | noOfBasisFuncIndexPairs, | ||
bool | compute_gradient_also, | ||
const ergo_real * | D_list, | ||
ergo_real * | result_gradient_list | ||
) |
References A, atom_box_struct::basicBox, Atom::charge, compare_distrs(), compute_multipole_moments(), create_nuclei_mm_tree(), multipole_struct_small::degree, atom_box_struct::derivatives_wrt_multipole_moments, DistributionSpecStructWithPairIdx::distr, do_interaction_recursive(), do_output(), DistributionSpecStruct_::exponent, box_struct_basic::firstItemIndex, get_list_of_distrs_for_V(), Molecule::getAtom(), Molecule::getAtomListPtr(), Molecule::getNoOfAtoms(), Molecule::getNuclearRepulsionEnergyGradientContrib(), getSafeMaxDistance(), init_multipole_code(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_MULTIPOLE_DEGREE_BASIC, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, mm_limits_init(), multipole_struct_small::momentList, atom_box_struct::multipole_moment_derivatives, box_struct_basic::noOfItems, multipole_struct_small::noOfMoments, Util::TimeMeter::print(), and sort_distr_list().
Referenced by compute_gradient_of_nucl_and_trDV(), and compute_V_sparse().
int compute_V_matrix_full | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
int | nAtoms, | ||
const Atom * | atomList, | ||
ergo_real | threshold, | ||
ergo_real * | result | ||
) |
References A, BasisInfoStruct::basisFuncList, do_output(), get_product_simple_prims(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct_::noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, and simplePrimVintegral_list().
Referenced by compute_h_core_matrix_full(), savePotential(), and test_V_by_explicit_comparison().
ergo_real simplePrimVintegral_list | ( | DistributionSpecStruct * | list, |
int | nPrims, | ||
const Atom * | atom, | ||
ergo_real | threshold, | ||
const IntegralInfo & | integralInfo | ||
) |
References simplePrimVintegralSingle().
Referenced by compute_V_matrix_full().