ergo
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Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V. More...
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Functions | |
ergo_real | simplePrimVintegral_list (const DistributionSpecStruct *list, int nPrims, const Atom &atom, 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, ergo_real &result_nuclearRepulsionEnergy) |
int | compute_V_hierarchical (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, csr_matrix_struct *V_CSR, ergo_real &result_nuclearRepulsionEnergy) |
Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
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, | ||
ergo_real & | result_nuclearRepulsionEnergy | ||
) |
References A, atom_box_struct::basicBox, Atom::charge, compute_multipole_moments(), create_nuclei_mm_tree(), multipole_struct_small::degree, atom_box_struct::derivatives_wrt_multipole_moments, DistributionSpecStructWithIndexes::distr, do_interaction_recursive(), do_output(), DistributionSpecStruct::exponent, box_struct_basic::firstItemIndex, get_list_of_distrs_for_V(), get_nucl_repulsion_energy_using_multipoles(), Molecule::getAtom(), Molecule::getAtomListPtr(), IntegralInfo::GetMultipolePrep(), Molecule::getNoOfAtoms(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_MULTIPOLE_DEGREE_BASIC, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, multipole_struct_small::momentList, atom_box_struct::multipole_moment_derivatives, box_struct_basic::noOfItems, multipole_struct_small::noOfMoments, Util::TimeMeter::print(), sort_distr_list(), template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by compute_gradient_of_nucl_and_trDV(), and compute_V_sparse().
int compute_V_hierarchical | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | molecule, | ||
ergo_real | threshold, | ||
ergo_real | boxSize, | ||
const basis_func_index_pair_struct_1el * | basisFuncIndexPairList, | ||
int | noOfBasisFuncIndexPairs, | ||
csr_matrix_struct * | V_CSR, | ||
ergo_real & | result_nuclearRepulsionEnergy | ||
) |
References Atom::charge, create_nuclei_mm_tree(), SetOfDistrsForV::distrList, do_interaction_recursive_2(), do_output(), get_list_of_distrs_for_V(), get_nucl_repulsion_energy_using_multipoles(), Molecule::getAtom(), Molecule::getAtomListPtr(), IntegralInfo::GetMultipolePrep(), Molecule::getNoOfAtoms(), SetOfDistrsForV::groupList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, SetOfDistrsForV::maxMomentVectorNormList, SetOfDistrsForV::multipoleList, organize_distrs_for_V(), and Util::TimeMeter::print().
Referenced by compute_V_sparse_hierarchical().
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(), and test_V_by_explicit_comparison().
ergo_real simplePrimVintegral_list | ( | const DistributionSpecStruct * | list, |
int | nPrims, | ||
const Atom & | atom, | ||
const IntegralInfo & | integralInfo | ||
) |
References simplePrimVintegralSingle().
Referenced by compute_V_matrix_full().