#include <cstring>
#include <cstdio>
#include <pthread.h>
#include "integrals_2el_coulomb.h"
#include "integrals_2el_utils.h"
#include "mm_limit_table.h"
#include "basis_func_pair_list.h"
#include "integrals_2el_repeating.h"
#include "integrals_general.h"
#include "utilities.h"
#include "pi.h"
Classes | |
struct | job_list_standard_entry_J_struct |
struct | job_list_multipole_entry_J_struct |
struct | abcd_struct |
struct | J_std_joblist_thread_struct |
struct | JFMMWorkerData |
Defines | |
#define | set_abcd_list_item_macro(i, A, B, C, D, v, i1, i2) list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D; list[i].densValue = v; list[i].idx1 = i1; list[i].idx2 = i2; |
Functions | |
static int | get_J_contribs_from_2_interacting_boxes_2 (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, int maxNoOfMonomials, ergo_real *result_J_list, const minimal_distr_struct *minimalDistrList_1, int noOfGroups_1, const distr_group_struct *groupList_1, const minimal_distr_struct *minimalDistrList_2, int noOfGroups_2, const distr_group_struct *groupList_2, const cluster_struct *clusterList_1, int nClusters_1, const cluster_struct *clusterList_2, int nClusters_2, const chunk_struct *chunkList_1, int nChunks_1, const chunk_struct *chunkList_2, int nChunks_2, const basis_func_pair_struct *basisFuncPairList_1, const basis_func_pair_struct *basisFuncPairList_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr) |
static int | do_multipole_interaction_between_2_boxes_branches (const distr_list_description_struct *distrDescription_1, const multipole_struct_large *branchMultipole, const multipole_struct_small *multipoleList_1, ergo_real *result_J_list, ergo_real threshold, int *largest_L_used_so_far, MMInteractor &interactor) |
static int | add_multipole_jobs_for_2_boxes_branches_recursive (int multipoleBoxIndex, int multipoleBranchIndex, int n, const box_struct *boxList, int boxIndex, int branchIndex, int numberOfLevels, int currLevel, job_list_multipole_entry_J_struct *jobList_multipole, int maxNoOfJobs_multipole) |
static ergo_real | get_min_distance_from_point_to_box (const ergo_real *boxCenterCoords, ergo_real halfwidth, const ergo_real *point) |
static int | get_joblists_J_for_two_boxes_recursive (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, int maxNoOfMonomials, ergo_real threshold, const box_struct *boxList, int numberOfLevels, int currLevel, int boxIndex_1, int boxIndex_2, int branchIndex_1, int branchIndex_2, job_list_standard_entry_J_struct *jobList_standard, int maxNoOfJobs_standard, int *noOfNewJobs_standard, job_list_multipole_entry_J_struct *jobList_multipole, int maxNoOfJobs_multipole, int *noOfNewJobs_multipole) |
static int | get_list_of_labeled_distrs_maxLimitingFactor_linear (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real threshold, const basis_func_index_pair_struct *basisFuncIndexPairList, int basisFuncIndexPairCount, ergo_real *resultMaxLimitingFactor) |
static int | get_list_of_labeled_distrs_linear (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const basis_func_index_pair_struct *basisFuncIndexPairList, int basisFuncIndexPairCount, const ergo_real *D_list) |
static int | compare_multipole_jobs (const void *p1, const void *p2) |
static void | get_largest_and_smallest_extent_for_list_of_distributions (int n, const DistributionSpecStructLabeled *distrList, ergo_real *result_extent_min, ergo_real *result_extent_max) |
static int | get_max_no_of_monomials_for_list_of_distributions (int n, const DistributionSpecStructLabeled *distrList, const IntegralInfo *integralInfo) |
static int | get_branch_splitter_info (ergo_real *branchSplitterList, int maxNoOfBranches, const JK::Params &J_K_params, ergo_real toplevelBoxSize, ergo_real extent_max) |
static int | create_branches (int noOfBranches, const ergo_real *branchSplitterList, int distrCount, DistributionSpecStructLabeled *distrListOrdered, int noOfBoxesTopLevel, box_struct *boxListTopLevel) |
static int | execute_joblist_J_std_serial (int noOfJobs_J_standard, const job_list_standard_entry_J_struct *jobList_J_standard, const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, int maxNoOfMonomials, ergo_real *result_J_list, const box_struct *boxList, ergo_real threshold) |
static void * | execute_joblist_J_std_thread_func (void *arg) |
static int | execute_joblist_J_std_threaded (int noOfThreads, int noOfJobs_J_standard, const job_list_standard_entry_J_struct *jobList_J_standard, const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, int maxNoOfMonomials, ergo_real *result_J_list, int noOfBasisFuncIndexPairs, const box_struct *boxList, ergo_real threshold) |
static int | sort_list_of_multipole_jobs_fixed_boxIndex (job_list_multipole_entry_J_struct *jobList, int n) |
static int | sort_list_of_multipole_jobs (job_list_multipole_entry_J_struct *jobList, int n) |
static int | execute_joblist_J_fmm_shared (int jobIndexLo, int jobIndexHi, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const JK::Params &J_K_params, const job_list_multipole_entry_J_struct *jobList_J_multipole, const box_struct *boxList, int maxnoOfMinimalDistrsPerBoxBranch, ergo_real *result_J_list, int *largest_L_used) |
executes given jobList using FMM. | |
static int | execute_joblist_J_fmm_serial (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const JK::Params &J_K_params, int noOfJobs_J_multipole, const job_list_multipole_entry_J_struct *jobList_J_multipole, const box_struct *boxList, int maxnoOfMinimalDistrsPerBoxBranch, ergo_real *result_J_list) |
static void * | execute_J_fmm_worker (void *arg) |
static int | execute_joblist_J_fmm_thread (int noOfThreads, int noOfBasisFuncIndexPairs, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const JK::Params &J_K_params, int noOfJobs_J_multipole, const job_list_multipole_entry_J_struct *jobList_J_multipole, const box_struct *boxList, int maxnoOfMinimalDistrsPerBoxBranch, ergo_real *result_J_list) |
Compute the FMM part of the Coulomb matrix using threads. | |
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. | |
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) |
Variables | |
static const int | HUGE_INTEGER_NUMBER = 2000000000 |
#define set_abcd_list_item_macro | ( | i, | |||
A, | |||||
B, | |||||
C, | |||||
D, | |||||
v, | |||||
i1, | |||||
i2 | ) | list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D; list[i].densValue = v; list[i].idx1 = i1; list[i].idx2 = i2; |
static int add_multipole_jobs_for_2_boxes_branches_recursive | ( | int | multipoleBoxIndex, | |
int | multipoleBranchIndex, | |||
int | n, | |||
const box_struct * | boxList, | |||
int | boxIndex, | |||
int | branchIndex, | |||
int | numberOfLevels, | |||
int | currLevel, | |||
job_list_multipole_entry_J_struct * | jobList_multipole, | |||
int | maxNoOfJobs_multipole | |||
) | [static] |
References box_struct::basicBox, job_list_multipole_entry_J_struct::boxIndex, job_list_multipole_entry_J_struct::branchIndex, do_output(), box_struct_basic::firstChildBoxIndex, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, job_list_multipole_entry_J_struct::multipoleBoxIndex, job_list_multipole_entry_J_struct::multipoleBranchIndex, and box_struct_basic::noOfChildBoxes.
Referenced by get_joblists_J_for_two_boxes_recursive().
static int compare_multipole_jobs | ( | const void * | p1, | |
const void * | p2 | |||
) | [static] |
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(), compute_2e_matrix_list(), 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 A, B, box_struct::basicBox, minimal_distr_struct::basisFuncPairIndex, distr_org_struct::basisFuncPairList, chunk_struct::basisFuncPairListIndex, BoxSystem::boxList, box_struct::branchCountList, box_struct::branchIndexList, box_struct::branchList, multipole_struct_large::centerCoords, box_struct_basic::centerCoords, DistributionSpecStruct_::centerCoords, distr_group_struct::centerCoords, multipole_struct_small::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(), create_box_system_and_reorder_distrs(), create_branches(), multipole_struct_large::degree, multipole_struct_small::degree, distr_group_struct::distrCount, basis_func_pair_struct::dmatElement, do_output(), execute_joblist_J_fmm_serial(), execute_joblist_J_fmm_thread(), execute_joblist_J_std_serial(), execute_joblist_J_std_threaded(), distr_group_struct::exponent, DistributionSpecStruct_::exponent, box_struct_basic::firstChildBoxIndex, JK::Params::fmm_box_size, 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_max_no_of_monomials_for_list_of_distributions(), getSafeMaxDistance(), MMTranslator::getTranslationMatrix(), distr_org_struct::groupCount, distr_org_struct::groupList, cluster_struct::groupStartIndex, HUGE_INTEGER_NUMBER, basis_func_pair_struct::index_1, basis_func_pair_struct::index_2, init_multipole_code(), monomial_struct::ix, monomial_struct::iy, monomial_struct::iz, BoxSystem::levelList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_MULTIPOLE_DEGREE, MAX_MULTIPOLE_DEGREE_BASIC, MAX_NO_OF_BRANCHES, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC, distr_org_struct::maxDistanceOutsideBox, distr_org_struct::maxExtent, distr_list_description_struct::maxMomentVectorNormForDistrsList, distr_org_struct::minimalDistrCount, distr_org_struct::minimalDistrList, mm_limits_init(), multipole_struct_large::momentList, multipole_struct_small::momentList, IntegralInfo::monomial_info, monomial_info_struct::monomial_list, minimal_distr_struct::monomialIndex, DistributionSpecStruct_::monomialInts, distr_list_description_struct::multipole, distr_list_description_struct::multipolePoint, box_struct::multipolePoint, distr_group_struct::multipolePtr, BasisInfoStruct::noOfBasisFuncs, box_level_struct::noOfBoxes, box_struct_basic::noOfChildBoxes, chunk_struct::noOfClusters, cluster_struct::noOfGroups, BoxSystem::noOfLevels, multipole_struct_large::noOfMoments, multipole_struct_small::noOfMoments, JK::Params::noOfThreads_J, distr_list_description_struct::org, organize_distributions(), output_current_memory_usage(), setup_multipole_maxAbsMomentList(), sort_list_of_multipole_jobs(), distr_group_struct::startIndex, box_level_struct::startIndexInBoxList, JK::Params::threshold_J, distr_list_description_struct::totCharge, BoxSystem::totNoOfBoxes, 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().
static int create_branches | ( | int | noOfBranches, | |
const ergo_real * | branchSplitterList, | |||
int | distrCount, | |||
DistributionSpecStructLabeled * | distrListOrdered, | |||
int | noOfBoxesTopLevel, | |||
box_struct * | boxListTopLevel | |||
) | [static] |
References box_struct::basicBox, DistributionSpecStruct_::centerCoords, DistributionSpecStructLabeled::distr, do_output(), DistributionSpecStruct_::extent, box_struct_basic::firstItemIndex, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, MAX_NO_OF_BRANCHES, box_struct_basic::noOfItems, and output_current_memory_usage().
Referenced by compute_J_by_boxes_linear().
static int do_multipole_interaction_between_2_boxes_branches | ( | const distr_list_description_struct * | distrDescription_1, | |
const multipole_struct_large * | branchMultipole, | |||
const multipole_struct_small * | multipoleList_1, | |||
ergo_real * | result_J_list, | |||
ergo_real | threshold, | |||
int * | largest_L_used_so_far, | |||
MMInteractor & | interactor | |||
) | [static] |
References A, B, minimal_distr_struct::basisFuncPairIndex, distr_org_struct::basisFuncPairList, chunk_struct::basisFuncPairListIndex, distr_group_struct::centerCoords, multipole_struct_large::centerCoords, distr_org_struct::chunkCount, distr_org_struct::chunkList, distr_org_struct::clusterList, chunk_struct::clusterStartIndex, multipole_struct_small::degree, distr_group_struct::distrCount, MMInteractor::getInteractionMatrix(), distr_org_struct::groupList, cluster_struct::groupStartIndex, MAX_MULTIPOLE_DEGREE_BASIC, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, distr_org_struct::minimalDistrList, mm_limits_get_minimum_multipole_degree_needed(), multipole_struct_large::momentList, multipole_struct_small::momentList, distr_group_struct::multipolePtr, chunk_struct::noOfClusters, cluster_struct::noOfGroups, multipole_struct_small::noOfMoments, distr_list_description_struct::org, basis_func_pair_struct::pairIndex, and distr_group_struct::startIndex.
Referenced by execute_joblist_J_fmm_shared().
static void* execute_J_fmm_worker | ( | void * | arg | ) | [static] |
References JFMMWorkerData::basisInfo, JFMMWorkerData::boxList, execute_joblist_J_fmm_shared(), JFMMWorkerData::integralInfo, JFMMWorkerData::J_K_params, JFMMWorkerData::jobIndexHi, JFMMWorkerData::jobIndexLo, JFMMWorkerData::jobList_J_multipole, JFMMWorkerData::largest_L_used, JFMMWorkerData::maxnoOfMinimalDistrsPerBoxBranch, JFMMWorkerData::result, and JFMMWorkerData::result_J_list.
Referenced by execute_joblist_J_fmm_thread().
static int execute_joblist_J_fmm_serial | ( | const IntegralInfo & | integralInfo, | |
const BasisInfoStruct & | basisInfo, | |||
const JK::Params & | J_K_params, | |||
int | noOfJobs_J_multipole, | |||
const job_list_multipole_entry_J_struct * | jobList_J_multipole, | |||
const box_struct * | boxList, | |||
int | maxnoOfMinimalDistrsPerBoxBranch, | |||
ergo_real * | result_J_list | |||
) | [static] |
References do_output(), execute_joblist_J_fmm_shared(), LOG_AREA_INTEGRALS, and LOG_CAT_INFO.
Referenced by compute_J_by_boxes_linear().
static int execute_joblist_J_fmm_shared | ( | int | jobIndexLo, | |
int | jobIndexHi, | |||
const IntegralInfo & | integralInfo, | |||
const BasisInfoStruct & | basisInfo, | |||
const JK::Params & | J_K_params, | |||
const job_list_multipole_entry_J_struct * | jobList_J_multipole, | |||
const box_struct * | boxList, | |||
int | maxnoOfMinimalDistrsPerBoxBranch, | |||
ergo_real * | result_J_list, | |||
int * | largest_L_used | |||
) | [static] |
executes given jobList using FMM.
jobIndexLo | the first jobindex for which this thread is responsible. | |
jobIndexHi | the last jobindex for which this thread is responsible is jobIndexHi-1. | |
integralInfo | info needed for evaluation of integrals of Gaussian functions. | |
basisInfo | info about the used basis set. | |
J_K_params | includes various parameters for J and K matrix construction. | |
jobList_J_multipole | list of multipole-jobs. | |
boxList | list of boxes. | |
maxnoOfMinimalDistrsPerBoxBranch | needed to determine size of work buffer. | |
result_J_list | the list of matrix elements to be updated. | |
largest_L_used | largest L-value used (output). |
References job_list_multipole_entry_J_struct::boxIndex, job_list_multipole_entry_J_struct::branchIndex, box_struct::branchList, distr_group_struct::centerCoords, DistributionSpecStruct_::centerCoords, distr_org_struct::chunkCount, distr_org_struct::chunkList, distr_org_struct::clusterList, chunk_struct::clusterStartIndex, DistributionSpecStruct_::coeff, minimal_distr_struct::coeff, compute_multipole_moments(), distr_group_struct::distrCount, do_multipole_interaction_between_2_boxes_branches(), do_output(), distr_group_struct::exponent, DistributionSpecStruct_::exponent, distr_org_struct::groupList, cluster_struct::groupStartIndex, monomial_struct::ix, monomial_struct::iy, monomial_struct::iz, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_NO_OF_MOMENTS_PER_MULTIPOLE, distr_org_struct::minimalDistrList, multipole_struct_large::momentList, IntegralInfo::monomial_info, monomial_info_struct::monomial_list, minimal_distr_struct::monomialIndex, DistributionSpecStruct_::monomialInts, distr_list_description_struct::multipole, JK::Params::multipole_threshold_factor, job_list_multipole_entry_J_struct::multipoleBoxIndex, job_list_multipole_entry_J_struct::multipoleBranchIndex, chunk_struct::noOfClusters, cluster_struct::noOfGroups, distr_list_description_struct::org, output_current_memory_usage(), setup_multipole_maxAbsMomentList(), distr_group_struct::startIndex, and JK::Params::threshold_J.
Referenced by execute_J_fmm_worker(), and execute_joblist_J_fmm_serial().
static int execute_joblist_J_fmm_thread | ( | int | noOfThreads, | |
int | noOfBasisFuncIndexPairs, | |||
const IntegralInfo & | integralInfo, | |||
const BasisInfoStruct & | basisInfo, | |||
const JK::Params & | J_K_params, | |||
int | noOfJobs_J_multipole, | |||
const job_list_multipole_entry_J_struct * | jobList_J_multipole, | |||
const box_struct * | boxList, | |||
int | maxnoOfMinimalDistrsPerBoxBranch, | |||
ergo_real * | result_J_list | |||
) | [static] |
Compute the FMM part of the Coulomb matrix using threads.
0th thread reuses result_J_list, all the other threads need to have temporary memory allocated.
References do_output(), execute_J_fmm_worker(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and LOG_CAT_INFO.
Referenced by compute_J_by_boxes_linear().
static int execute_joblist_J_std_serial | ( | int | noOfJobs_J_standard, | |
const job_list_standard_entry_J_struct * | jobList_J_standard, | |||
const BasisInfoStruct & | basisInfo, | |||
const IntegralInfo * | integralInfo, | |||
int | maxNoOfMonomials, | |||
ergo_real * | result_J_list, | |||
const box_struct * | boxList, | |||
ergo_real | threshold | |||
) | [static] |
References allocate_buffers_needed_by_integral_code(), distr_org_struct::basisFuncPairList, job_list_standard_entry_J_struct::boxIndex_1, job_list_standard_entry_J_struct::boxIndex_2, job_list_standard_entry_J_struct::branchIndex_1, job_list_standard_entry_J_struct::branchIndex_2, box_struct::branchList, distr_org_struct::chunkCount, distr_org_struct::chunkList, distr_org_struct::clusterCount, distr_org_struct::clusterList, do_output(), free_buffers_needed_by_integral_code(), get_J_contribs_from_2_interacting_boxes_2(), distr_org_struct::groupCount, distr_org_struct::groupList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, distr_org_struct::minimalDistrList, and distr_list_description_struct::org.
Referenced by compute_J_by_boxes_linear().
static void* execute_joblist_J_std_thread_func | ( | void * | arg | ) | [static] |
References allocate_buffers_needed_by_integral_code(), distr_org_struct::basisFuncPairList, J_std_joblist_thread_struct::basisInfo, job_list_standard_entry_J_struct::boxIndex_1, job_list_standard_entry_J_struct::boxIndex_2, J_std_joblist_thread_struct::boxList, job_list_standard_entry_J_struct::branchIndex_1, job_list_standard_entry_J_struct::branchIndex_2, box_struct::branchList, distr_org_struct::chunkCount, distr_org_struct::chunkList, distr_org_struct::clusterCount, distr_org_struct::clusterList, do_output(), free_buffers_needed_by_integral_code(), get_J_contribs_from_2_interacting_boxes_2(), distr_org_struct::groupCount, distr_org_struct::groupList, J_std_joblist_thread_struct::integralInfo, J_std_joblist_thread_struct::jobList_J_standard, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, J_std_joblist_thread_struct::maxNoOfMonomials, distr_org_struct::minimalDistrList, J_std_joblist_thread_struct::noOfJobs_J_standard, J_std_joblist_thread_struct::noOfThreads, distr_list_description_struct::org, J_std_joblist_thread_struct::result_J_list, J_std_joblist_thread_struct::resultCode, J_std_joblist_thread_struct::thread_ID, and J_std_joblist_thread_struct::threshold.
Referenced by execute_joblist_J_std_threaded().
static int execute_joblist_J_std_threaded | ( | int | noOfThreads, | |
int | noOfJobs_J_standard, | |||
const job_list_standard_entry_J_struct * | jobList_J_standard, | |||
const BasisInfoStruct & | basisInfo, | |||
const IntegralInfo * | integralInfo, | |||
int | maxNoOfMonomials, | |||
ergo_real * | result_J_list, | |||
int | noOfBasisFuncIndexPairs, | |||
const box_struct * | boxList, | |||
ergo_real | threshold | |||
) | [static] |
References J_std_joblist_thread_struct::boxList, do_output(), execute_joblist_J_std_thread_func(), J_std_joblist_thread_struct::integralInfo, J_std_joblist_thread_struct::jobList_J_standard, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, J_std_joblist_thread_struct::maxNoOfMonomials, J_std_joblist_thread_struct::noOfJobs_J_standard, J_std_joblist_thread_struct::noOfThreads, output_current_memory_usage(), J_std_joblist_thread_struct::result_J_list, J_std_joblist_thread_struct::resultCode, and J_std_joblist_thread_struct::threshold.
Referenced by compute_J_by_boxes_linear().
static int get_branch_splitter_info | ( | ergo_real * | branchSplitterList, | |
int | maxNoOfBranches, | |||
const JK::Params & | J_K_params, | |||
ergo_real | toplevelBoxSize, | |||
ergo_real | extent_max | |||
) | [static] |
References do_output(), JK::Params::fmm_branch_splitter_extent_1, JK::Params::fmm_branch_splitter_extent_2, JK::Params::fmm_branch_splitter_extent_3, JK::Params::fmm_branch_splitter_extent_4, JK::Params::fmm_branch_splitter_extent_5, JK::Params::fmm_no_of_branches, LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.
Referenced by compute_J_by_boxes_linear().
static int get_J_contribs_from_2_interacting_boxes_2 | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
int | maxNoOfMonomials, | |||
ergo_real * | result_J_list, | |||
const minimal_distr_struct * | minimalDistrList_1, | |||
int | noOfGroups_1, | |||
const distr_group_struct * | groupList_1, | |||
const minimal_distr_struct * | minimalDistrList_2, | |||
int | noOfGroups_2, | |||
const distr_group_struct * | groupList_2, | |||
const cluster_struct * | clusterList_1, | |||
int | nClusters_1, | |||
const cluster_struct * | clusterList_2, | |||
int | nClusters_2, | |||
const chunk_struct * | chunkList_1, | |||
int | nChunks_1, | |||
const chunk_struct * | chunkList_2, | |||
int | nChunks_2, | |||
const basis_func_pair_struct * | basisFuncPairList_1, | |||
const basis_func_pair_struct * | basisFuncPairList_2, | |||
int | interactionWithSelf, | |||
ergo_real | threshold, | |||
JK_contribs_buffer_struct * | bufferStructPtr | |||
) | [static] |
References abcd_struct::a, abcd_struct::b, minimal_distr_struct::basisFuncPairIndex, chunk_struct::basisFuncPairListIndex, abcd_struct::c, distr_group_struct::centerCoords, chunk_struct::clusterStartIndex, minimal_distr_struct::coeff, abcd_struct::d, distr_group_struct::distrCount, basis_func_pair_struct::dmatElement, do_output(), distr_group_struct::exponent, get_related_integrals_h(), cluster_struct::groupStartIndex, basis_func_pair_struct::index_1, basis_func_pair_struct::index_2, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, distr_group_struct::maxAbsDmatElementGroup, distr_group_struct::maxLimitingFactorGroup, IntegralInfo::monomial_info, minimal_distr_struct::monomialIndex, cluster_struct::nmax, monomial_info_struct::no_of_monomials_list, chunk_struct::noOfBasisFuncPairs, chunk_struct::noOfClusters, cluster_struct::noOfGroups, basis_func_pair_struct::pairIndex, pitopow52, JK_contribs_buffer_struct::primitiveIntegralList, JK_contribs_buffer_struct::primitiveIntegralList_work, set_abcd_list_item_macro, distr_group_struct::startIndex, and JK_contribs_buffer_struct::summedIntegralList.
Referenced by execute_joblist_J_std_serial(), and execute_joblist_J_std_thread_func().
static int get_joblists_J_for_two_boxes_recursive | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
int | maxNoOfMonomials, | |||
ergo_real | threshold, | |||
const box_struct * | boxList, | |||
int | numberOfLevels, | |||
int | currLevel, | |||
int | boxIndex_1, | |||
int | boxIndex_2, | |||
int | branchIndex_1, | |||
int | branchIndex_2, | |||
job_list_standard_entry_J_struct * | jobList_standard, | |||
int | maxNoOfJobs_standard, | |||
int * | noOfNewJobs_standard, | |||
job_list_multipole_entry_J_struct * | jobList_multipole, | |||
int | maxNoOfJobs_multipole, | |||
int * | noOfNewJobs_multipole | |||
) | [static] |
References add_multipole_jobs_for_2_boxes_branches_recursive(), box_struct::basicBox, job_list_standard_entry_J_struct::boxIndex_1, job_list_standard_entry_J_struct::boxIndex_2, job_list_standard_entry_J_struct::branchIndex_1, job_list_standard_entry_J_struct::branchIndex_2, box_struct::branchList, multipole_struct_large::centerCoords, box_struct_basic::centerCoords, distance(), do_output(), box_struct_basic::firstChildBoxIndex, get_min_distance_from_point_to_box(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, MAX_MULTIPOLE_DEGREE, MAX_MULTIPOLE_DEGREE_BASIC, distr_org_struct::maxDistanceOutsideBox, mm_limits_get_minimum_multipole_degree_needed(), distr_list_description_struct::multipole, BasisInfoStruct::noOfBasisFuncs, box_struct_basic::noOfChildBoxes, distr_list_description_struct::org, and box_struct_basic::width.
Referenced by compute_J_by_boxes_linear().
static void get_largest_and_smallest_extent_for_list_of_distributions | ( | int | n, | |
const DistributionSpecStructLabeled * | distrList, | |||
ergo_real * | result_extent_min, | |||
ergo_real * | result_extent_max | |||
) | [static] |
References DistributionSpecStructLabeled::distr, and DistributionSpecStruct_::extent.
Referenced by compute_J_by_boxes_linear().
static int get_list_of_labeled_distrs_linear | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real | threshold, | |||
DistributionSpecStructLabeled * | resultList, | |||
int | maxCountDistrs, | |||
ergo_real | maxLimitingFactor, | |||
const basis_func_index_pair_struct * | basisFuncIndexPairList, | |||
int | basisFuncIndexPairCount, | |||
const ergo_real * | D_list | |||
) | [static] |
References DistributionSpecStructLabeled::basisFuncIndex_1, DistributionSpecStructLabeled::basisFuncIndex_2, DistributionSpecStructLabeled::distr, DistributionSpecStructLabeled::dmatElement, IntegratorWithMemory::do_2e_integral(), do_output(), get_max_abs_vector_element(), get_product_simple_primitives(), basis_func_index_pair_struct::index_1, basis_func_index_pair_struct::index_2, DistributionSpecStructLabeled::limitingFactor, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, DistributionSpecStructLabeled::pairIndex, and POLY_PRODUCT_MAX_DISTRS.
Referenced by compute_J_by_boxes_linear().
static int get_list_of_labeled_distrs_maxLimitingFactor_linear | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real | threshold, | |||
const basis_func_index_pair_struct * | basisFuncIndexPairList, | |||
int | basisFuncIndexPairCount, | |||
ergo_real * | resultMaxLimitingFactor | |||
) | [static] |
static int get_max_no_of_monomials_for_list_of_distributions | ( | int | n, | |
const DistributionSpecStructLabeled * | distrList, | |||
const IntegralInfo * | integralInfo | |||
) | [static] |
References IntegralInfo::monomial_info, and monomial_info_struct::no_of_monomials_list.
Referenced by compute_J_by_boxes_linear().
static ergo_real get_min_distance_from_point_to_box | ( | const ergo_real * | boxCenterCoords, | |
ergo_real | halfwidth, | |||
const ergo_real * | point | |||
) | [static] |
Referenced by get_joblists_J_for_two_boxes_recursive().
static int sort_list_of_multipole_jobs | ( | job_list_multipole_entry_J_struct * | jobList, | |
int | n | |||
) | [static] |
References job_list_multipole_entry_J_struct::boxIndex, do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and sort_list_of_multipole_jobs_fixed_boxIndex().
Referenced by compute_J_by_boxes_linear().
static int sort_list_of_multipole_jobs_fixed_boxIndex | ( | job_list_multipole_entry_J_struct * | jobList, | |
int | n | |||
) | [static] |
References job_list_multipole_entry_J_struct::branchIndex, compare_multipole_jobs(), do_output(), LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.
Referenced by sort_list_of_multipole_jobs().
const int HUGE_INTEGER_NUMBER = 2000000000 [static] |
Referenced by compute_J_by_boxes_linear().