#include "basisinfo.h"
#include "integrals_2el.h"
#include "csr_matrix.h"
Go to the source code of this file.
Functions | |
int | compute_K_by_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K, csr_matrix_struct *K_CSR, const ergo_real *dens, csr_matrix_struct *densCSR, int symmetryFlag) |
int compute_K_by_boxes | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
const JK::ExchWeights & | CAM_params_in, | |||
const JK::Params & | J_K_params, | |||
ergo_real * | K, | |||
csr_matrix_struct * | K_CSR, | |||
const ergo_real * | dens, | |||
csr_matrix_struct * | densCSR, | |||
int | symmetryFlag | |||
) |
References A, box_struct::basicBox, basis_func_group_info_for_box::basisFuncGroupIndex, box_struct::basisFuncGroupInfoList, DistributionSpecStructLabeled::basisFuncIndex_1, DistributionSpecStructLabeled::basisFuncIndex_2, BasisInfoStruct::basisFuncList, BoxSystem::boxList, distr_group_struct::centerCoords, DistributionSpecStruct_::centerCoords, BasisFuncStruct_::centerCoords, distr_org_struct::chunkCount, distr_org_struct::chunkList, distr_org_struct::clusterList, chunk_struct::clusterStartIndex, DistributionSpecStruct_::coeff, minimal_distr_struct::coeff, compute_extent_for_list_of_distributions(), compute_multipole_moments(), BoxSystem::create_box_system(), create_box_system_and_reorder_distrs(), create_joblist_exchange_for_two_boxes_recursive(), multipole_struct_small::degree, DistributionSpecStructLabeled::distr, distr_group_struct::distrCount, box_struct::distrListForK, do_output(), ergo_CSR_add_to_element(), ergo_CSR_create(), ergo_CSR_destroy(), ergo_CSR_get_element(), ergo_CSR_get_max_abs_element(), JK::Params::exchange_box_size, execute_joblist_K_serial(), execute_joblist_K_threaded(), distr_group_struct::exponent, DistributionSpecStruct_::exponent, box_struct_basic::firstChildBoxIndex, box_struct_basic::firstItemIndex, get_basisFuncGroupInfoList_size(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), get_max_abs_vector_element(), getDmatLimitMatrixCSRList(), getSafeMaxDistance(), distr_org_struct::groupList, cluster_struct::groupStartIndex, HUGE_INTEGER_NUMBER, monomial_struct::ix, monomial_struct::iy, monomial_struct::iz, box_struct::largestCSfactor, BoxSystem::levelList, DistributionSpecStructLabeled::limitingFactor, LOG_AREA_INTEGRALS, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, basis_func_group_info_for_box::max_CS_factor, MAX_MULTIPOLE_DEGREE_BASIC, distr_org_struct::maxDistanceOutsideBox, distr_group_struct::maxLimitingFactorGroup, basis_func_group_info_for_box::maxMomentVectorNormList, basis_func_group_info_for_box::maxMultipoleDegree, distr_org_struct::minimalDistrList, mm_limits_init(), multipole_struct_small::momentList, IntegralInfo::monomial_info, monomial_info_struct::monomial_list, minimal_distr_struct::monomialIndex, DistributionSpecStruct_::monomialInts, box_struct::multipoleEuclideanNormList, cluster_struct::multipoleEuclideanNormList, distr_group_struct::multipoleEuclideanNormList, monomial_info_struct::no_of_monomials_list, BasisInfoStruct::noOfBasisFuncs, box_level_struct::noOfBoxes, box_struct_basic::noOfChildBoxes, chunk_struct::noOfClusters, cluster_struct::noOfGroups, box_struct_basic::noOfItems, BoxSystem::noOfLevels, box_struct::noOfRelevantBasisFuncGroups, JK::Params::noOfThreads_K, distr_list_description_struct::org, organize_distributions(), output_current_memory_usage(), distr_group_struct::startIndex, box_level_struct::startIndexInBoxList, JK::Params::threshold_K, and BoxSystem::totNoOfBoxes.
Referenced by compute_2e_matrix_list(), compute_K_by_boxes_sparse(), compute_K_by_boxes_sparse_nosymm(), and ErgoE2Evaluator::transform().