ergo
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Code for computing the Coulomb matrix J. More...
Go to the source code of this file.
Functions | |
int | compute_J_by_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens) |
int | compute_J_by_boxes_nosymm (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens) |
int | compute_J_by_boxes_linear (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, const basis_func_index_pair_struct *basisFuncIndexPairList, int basisFuncIndexPairCount, const ergo_real *D_list, ergo_real *result_J_list, int noOfBasisFuncIndexPairs) |
Computes the Coulomb interaction. More... | |
Code for computing the Coulomb matrix J.
int compute_J_by_boxes | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const JK::Params & | J_K_params, | ||
ergo_real * | J, | ||
const ergo_real * | dens | ||
) |
References compute_J_by_boxes_linear(), do_output(), get_basis_func_pair_list_2el(), get_max_abs_vector_element(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, and JK::Params::threshold_J.
Referenced by compute_2e_matrix_coulomb(), and compute_J_by_boxes_nosymm().
int compute_J_by_boxes_linear | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const JK::Params & | J_K_params, | ||
const basis_func_index_pair_struct * | basisFuncIndexPairList, | ||
int | basisFuncIndexPairCount, | ||
const ergo_real * | D_list, | ||
ergo_real * | result_J_list, | ||
int | noOfBasisFuncIndexPairs | ||
) |
Computes the Coulomb interaction.
basisInfo | |
integralInfo | |
J_K_params | the evaluation parameters, thresholds and all. |
basisFuncIndexPairList | |
basisFuncIndexPairCount | the length of basisFuncIndexPairList. |
D_list | basisFuncIndexPairCount elements, with indices matching basisFuncIndexPairList. |
result_J_list | preallocated list that will contain the results. |
noOfBasisFuncIndexPairs | the length of result_J_list. happens to be always equal to basisFuncIndexPairCount |
References box_struct::basicBox, BoxSystem::boxList, box_struct::branchCountListForJ, box_struct::branchIndexListForJ, box_struct::branchListForJ, distr_org_mm_struct::Data::chargeSum, combine_mm_info_for_child_boxes(), compute_extent_for_list_of_distributions(), create_box_system_and_reorder_distrs(), create_branches(), distr_org_mm_struct::data, distr_org_struct::data, do_output(), execute_joblist_J_fmm_serial(), execute_joblist_J_fmm_thread(), execute_joblist_J_std_serial(), execute_joblist_J_std_threaded(), box_struct_basic::firstChildBoxIndex, JK::Params::fmm_box_size, generate_multipoles_for_groups(), get_branch_splitter_info(), get_joblists_J_for_two_boxes_recursive(), get_largest_and_smallest_extent_for_list_of_distributions(), get_list_of_labeled_distrs_linear(), get_list_of_labeled_distrs_maxLimitingFactor_linear(), get_max_abs_vector_element(), get_multipole_pt_for_box(), IntegralInfo::GetMultipolePrep(), distr_org_struct::groupList, HUGE_INTEGER_NUMBER, BoxSystem::levelList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_MULTIPOLE_DEGREE, MAX_NO_OF_BRANCHES, distr_org_struct::Data::maxNoOfMonomials, distr_org_struct::minimalDistrList, BasisInfoStruct::noOfBasisFuncs, box_level_struct::noOfBoxes, box_struct_basic::noOfChildBoxes, BoxSystem::noOfLevels, JK::Params::noOfThreads_J, distr_list_description_struct::org, distr_list_description_struct::org_mm, organize_distributions(), output_current_memory_usage(), Util::TimeMeter::print(), sort_list_of_multipole_jobs(), box_level_struct::startIndexInBoxList, JK::Params::threshold_J, BoxSystem::totNoOfBoxes, translate_multipoles_for_box(), JK::Params::use_fmm, and box_struct_basic::width.
Referenced by compute_J_by_boxes(), and compute_J_by_boxes_sparse().
int compute_J_by_boxes_nosymm | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const JK::Params & | J_K_params, | ||
ergo_real * | J, | ||
const ergo_real * | dens | ||
) |
References compute_J_by_boxes(), and BasisInfoStruct::noOfBasisFuncs.
Referenced by ErgoE2Evaluator::transform().