ergo
integrals_2el_exchange.h File Reference
#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)

Function Documentation

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 getSafeMaxDistance(), mm_limits_init(), LOG_AREA_INTEGRALS, BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, JK::Params::threshold_K, JK::Params::exchange_box_size, output_current_memory_usage(), get_max_abs_vector_element(), ergo_CSR_get_max_abs_element(), get_list_of_labeled_distrs_maxLimitingFactor(), LOG_CAT_ERROR, get_list_of_labeled_distrs(), compute_extent_for_list_of_distributions(), IntegralInfo::monomial_info, monomial_info_struct::no_of_monomials_list, create_box_system_and_reorder_distrs(), BoxSystem::totNoOfBoxes, BoxSystem::boxList, BoxSystem::noOfLevels, BoxSystem::levelList, box_level_struct::noOfBoxes, box_level_struct::startIndexInBoxList, BasisInfoStruct::basisFuncList, BasisFuncStruct_::centerCoords, BoxSystem::create_box_system(), box_struct_basic::firstItemIndex, box_struct_basic::noOfItems, MAX_MULTIPOLE_DEGREE_BASIC, compute_multipole_moments(), DistributionSpecStructLabeled::distr, A, get_basisFuncGroupInfoList_size(), box_struct::basisFuncGroupInfoList, box_struct::basicBox, DistributionSpecStructLabeled::basisFuncIndex_1, DistributionSpecStructLabeled::basisFuncIndex_2, DistributionSpecStructLabeled::limitingFactor, basis_func_group_info_for_box::basisFuncGroupIndex, basis_func_group_info_for_box::max_CS_factor, basis_func_group_info_for_box::maxMultipoleDegree, basis_func_group_info_for_box::maxMomentVectorNormList, box_struct::noOfRelevantBasisFuncGroups, organize_distributions(), box_struct_basic::noOfChildBoxes, box_struct_basic::firstChildBoxIndex, box_struct::distrListForK, distr_list_description_struct::org, distr_org_struct::maxDistanceOutsideBox, distr_org_struct::chunkList, distr_org_struct::clusterList, distr_org_struct::groupList, distr_org_struct::minimalDistrList, distr_org_struct::chunkCount, box_struct::largestCSfactor, chunk_struct::noOfClusters, chunk_struct::clusterStartIndex, cluster_struct::groupStartIndex, cluster_struct::noOfGroups, distr_group_struct::startIndex, distr_group_struct::distrCount, minimal_distr_struct::monomialIndex, minimal_distr_struct::coeff, DistributionSpecStruct_::monomialInts, monomial_info_struct::monomial_list, monomial_struct::ix, monomial_struct::iy, monomial_struct::iz, DistributionSpecStruct_::coeff, DistributionSpecStruct_::exponent, distr_group_struct::exponent, DistributionSpecStruct_::centerCoords, distr_group_struct::centerCoords, multipole_struct_small::degree, multipole_struct_small::momentList, distr_group_struct::multipoleEuclideanNormList, cluster_struct::multipoleEuclideanNormList, box_struct::multipoleEuclideanNormList, distr_group_struct::maxLimitingFactorGroup, ergo_CSR_get_element(), ergo_CSR_create(), LOG_AREA_SCF, ergo_CSR_add_to_element(), getDmatLimitMatrixCSRList(), create_joblist_exchange_for_two_boxes_recursive(), HUGE_INTEGER_NUMBER, JK::Params::noOfThreads_K, execute_joblist_K_serial(), execute_joblist_K_threaded(), and ergo_CSR_destroy().

Referenced by ErgoE2Evaluator::transform(), compute_2e_matrix_list(), compute_K_by_boxes_sparse(), and compute_K_by_boxes_sparse_nosymm().