ergo
integrals_2el_coulomb.h File Reference
#include "basisinfo.h"
#include "integrals_2el.h"
#include "basis_func_pair_list.h"

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.

Function Documentation

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.

Parameters:
basisInfo
integralInfo
J_K_paramsthe evaluation parameters, thresholds and all.
basisFuncIndexPairList
basisFuncIndexPairCountthe length of basisFuncIndexPairList.
D_listbasisFuncIndexPairCount elements, with indices matching basisFuncIndexPairList.
result_J_listpreallocated list that will contain the results.
noOfBasisFuncIndexPairsthe length of result_J_list. happens to be always equal to basisFuncIndexPairCount

References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, JK::Params::threshold_J, JK::Params::use_fmm, JK::Params::fmm_box_size, output_current_memory_usage(), init_multipole_code(), get_list_of_labeled_distrs_maxLimitingFactor_linear(), LOG_CAT_ERROR, get_list_of_labeled_distrs_linear(), get_max_abs_vector_element(), compute_extent_for_list_of_distributions(), get_largest_and_smallest_extent_for_list_of_distributions(), get_max_no_of_monomials_for_list_of_distributions(), create_box_system_and_reorder_distrs(), BoxSystem::totNoOfBoxes, BoxSystem::boxList, BoxSystem::noOfLevels, BoxSystem::levelList, box_level_struct::noOfBoxes, box_level_struct::startIndexInBoxList, MAX_NO_OF_BRANCHES, get_branch_splitter_info(), create_branches(), box_struct::branchIndexList, box_struct::branchCountList, organize_distributions(), box_struct::basicBox, box_struct_basic::width, box_struct::branchList, distr_list_description_struct::org, distr_org_struct::groupCount, distr_org_struct::minimalDistrCount, distr_org_struct::chunkList, distr_org_struct::clusterList, distr_org_struct::groupList, distr_org_struct::minimalDistrList, distr_org_struct::chunkCount, distr_org_struct::basisFuncPairList, distr_list_description_struct::maxMomentVectorNormForDistrsList, MAX_MULTIPOLE_DEGREE_BASIC, chunk_struct::noOfClusters, chunk_struct::clusterStartIndex, cluster_struct::groupStartIndex, cluster_struct::noOfGroups, distr_group_struct::multipolePtr, multipole_struct_small::degree, multipole_struct_small::noOfMoments, multipole_struct_small::centerCoords, distr_group_struct::centerCoords, multipole_struct_small::momentList, MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC, distr_group_struct::startIndex, distr_group_struct::distrCount, minimal_distr_struct::basisFuncPairIndex, minimal_distr_struct::monomialIndex, minimal_distr_struct::coeff, DistributionSpecStruct_::monomialInts, IntegralInfo::monomial_info, monomial_info_struct::monomial_list, monomial_struct::ix, monomial_struct::iy, monomial_struct::iz, DistributionSpecStruct_::coeff, DistributionSpecStruct_::exponent, distr_group_struct::exponent, DistributionSpecStruct_::centerCoords, compute_multipole_moments(), chunk_struct::basisFuncPairListIndex, basis_func_pair_struct::index_1, basis_func_pair_struct::index_2, basis_func_pair_struct::dmatElement, A, distr_list_description_struct::totCharge, box_struct::multipolePoint, box_struct_basic::centerCoords, MAX_MULTIPOLE_DEGREE, distr_list_description_struct::multipolePoint, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, multipole_struct_large::momentList, multipole_struct_large::centerCoords, multipole_struct_large::degree, multipole_struct_large::noOfMoments, MMTranslator::getTranslationMatrix(), B, setup_multipole_maxAbsMomentList(), distr_list_description_struct::multipole, box_struct_basic::noOfChildBoxes, box_struct_basic::firstChildBoxIndex, distr_org_struct::maxExtent, distr_org_struct::maxDistanceOutsideBox, getSafeMaxDistance(), mm_limits_init(), get_joblists_J_for_two_boxes_recursive(), HUGE_INTEGER_NUMBER, JK::Params::noOfThreads_J, execute_joblist_J_std_serial(), execute_joblist_J_std_threaded(), sort_list_of_multipole_jobs(), execute_joblist_J_fmm_serial(), and execute_joblist_J_fmm_thread().

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 
)