ergo
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#include <string.h>
#include <stdio.h>
#include "integrals_2el_exchange.h"
#include "integrals_2el_utils.h"
#include "integrals_hermite.h"
#include "mm_limit_table.h"
#include "pi.h"
#include "pthread.h"
#include "utilities.h"
#include "matrix_algebra.h"
#include "integrals_2el_util_funcs.h"
Classes | |
struct | job_list_entry_K_struct |
struct | abcd_struct |
struct | K_joblist_thread_struct |
struct | basisFuncGroupPairStruct |
struct | dmatElementStruct |
Macros | |
#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 | ergo_csr_find_index_inline (const csr_matrix_struct *csr, int row, int col) |
static ergo_real | ergo_CSR_get_element_inline (const csr_matrix_struct *csr, int row, int col) |
static int | get_K_contribs_from_2_interacting_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, ergo_real *K, csr_matrix_struct *K_CSR_shared, const ergo_real *dens, const csr_matrix_struct *dens_CSR, int symmetryFlag, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr, int use_multipole_screening_for_clusters, ergo_real boxDistance) |
static int | create_joblist_exchange_for_two_boxes_recursive (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int maxNoOfMonomials, ergo_real threshold, const box_struct *boxList, int numberOfLevels, const csr_matrix_struct *dmatLimitMatrixCSRList, const int *basisFuncGroupCounterList, int currLevel, int boxIndex_1, int boxIndex_2, job_list_entry_K_struct *jobList_K, int maxNoOfJobs) |
static void * | execute_joblist_K_thread_func (void *arg) |
static int | execute_joblist_K_threaded (int noOfThreads, const ergo_real *dens, csr_matrix_struct *densCSR, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, int basisFuncListCount_max, const box_struct *boxList, const job_list_entry_K_struct *jobList_K, int noOfJobs_K, ergo_real threshold, ergo_real *K, csr_matrix_struct *K_CSR, int symmetryFlag) |
static int | execute_joblist_K_serial (const ergo_real *dens, csr_matrix_struct *densCSR, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, int basisFuncListCount_max, const box_struct *boxList, const job_list_entry_K_struct *jobList_K, int noOfJobs_K, ergo_real threshold, ergo_real *K, csr_matrix_struct *K_CSR, int symmetryFlag) |
static int | compare_basisFuncGroupPairs (const void *p1, const void *p2) |
static int | get_basisFuncGroupInfoList_size (int distrCountTot, const DistributionSpecStructLabeled *distrList, int numberOfLevels, const int *levelStartIndexList, const int *levelCounterList, const box_struct *boxList, int **basisFuncGroupList) |
static int | compare_dmatElements (const void *p1, const void *p2) |
static int | create_reduced_vector (int nvalues, const std::vector< dmatElementStruct > &dmatElementList, std::vector< dmatElementStruct > &resultVector) |
static int | getDmatLimitMatrixCSRList (csr_matrix_struct *dmatLimitMatrixCSRList, int numberOfLevels, const csr_matrix_struct *densCSR, const int *const *basisFuncGroupList, const int *basisFuncGroupCounterList) |
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) |
Variables | |
static const int | HUGE_INTEGER_NUMBER = 2000000000 |
pthread_mutex_t | K_CSR_shared_access_mutex = PTHREAD_MUTEX_INITIALIZER |
#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; |
Referenced by get_K_contribs_from_2_interacting_boxes().
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References basisFuncGroupPairStruct::i1, and basisFuncGroupPairStruct::i2.
Referenced by get_basisFuncGroupInfoList_size().
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References dmatElementStruct::i1, and dmatElementStruct::i2.
Referenced by getDmatLimitMatrixCSRList().
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, K_joblist_thread_struct::basisFuncListCount_max, BoxSystem::boxList, K_joblist_thread_struct::boxList, K_joblist_thread_struct::CAM_params, 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, K_joblist_thread_struct::jobList_K, 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, K_joblist_thread_struct::maxNoOfMonomials, 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, distr_group_struct::multipoleEuclideanNormList, cluster_struct::multipoleEuclideanNormList, box_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, K_joblist_thread_struct::noOfThreads, JK::Params::noOfThreads_K, distr_list_description_struct::org, organize_distributions(), output_current_memory_usage(), Util::TimeMeter::print(), 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().
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References box_struct::basicBox, basis_func_group_info_for_box::basisFuncGroupIndex, box_struct::basisFuncGroupInfoList, job_list_entry_K_struct::boxIndex_1, job_list_entry_K_struct::boxIndex_2, box_struct_basic::centerCoords, job_list_entry_K_struct::distance, distance(), box_struct::distrListForK, do_output(), ergo_CSR_get_element(), box_struct_basic::firstChildBoxIndex, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, basis_func_group_info_for_box::max_CS_factor, distr_org_struct::maxDistanceOutsideBox, basis_func_group_info_for_box::maxMultipoleDegree, mm_limits_get_max_abs_mm_contrib(), box_struct_basic::noOfChildBoxes, box_struct::noOfRelevantBasisFuncGroups, distr_list_description_struct::org, job_list_entry_K_struct::useMultipole, and box_struct_basic::width.
Referenced by compute_K_by_boxes().
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Referenced by getDmatLimitMatrixCSRList().
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References csr_matrix_struct::elementList, ergo_csr_find_index_inline(), and csr_matrix_struct::symmetryFlag.
Referenced by get_K_contribs_from_2_interacting_boxes().
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References allocate_buffers_needed_by_integral_code(), job_list_entry_K_struct::boxIndex_1, job_list_entry_K_struct::boxIndex_2, job_list_entry_K_struct::distance, box_struct::distrListForK, do_output(), free_buffers_needed_by_integral_code(), get_K_contribs_from_2_interacting_boxes(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, BasisInfoStruct::noOfBasisFuncs, distr_list_description_struct::org, and job_list_entry_K_struct::useMultipole.
Referenced by compute_K_by_boxes().
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References allocate_buffers_needed_by_integral_code(), K_joblist_thread_struct::basisFuncListCount_max, K_joblist_thread_struct::basisInfo, job_list_entry_K_struct::boxIndex_1, job_list_entry_K_struct::boxIndex_2, K_joblist_thread_struct::boxList, K_joblist_thread_struct::CAM_params, K_joblist_thread_struct::dens, K_joblist_thread_struct::densCSR, job_list_entry_K_struct::distance, box_struct::distrListForK, do_output(), do_output_time(), free_buffers_needed_by_integral_code(), get_K_contribs_from_2_interacting_boxes(), K_joblist_thread_struct::integralInfo, K_joblist_thread_struct::jobList_K, K_joblist_thread_struct::K, K_joblist_thread_struct::K_CSR_shared, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, K_joblist_thread_struct::maxNoOfMonomials, BasisInfoStruct::noOfBasisFuncs, K_joblist_thread_struct::noOfJobs_K_total, K_joblist_thread_struct::noOfThreads, distr_list_description_struct::org, K_joblist_thread_struct::resultCode, K_joblist_thread_struct::symmetryFlag, K_joblist_thread_struct::thread_ID, K_joblist_thread_struct::threshold, and job_list_entry_K_struct::useMultipole.
Referenced by execute_joblist_K_threaded().
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References K_joblist_thread_struct::basisFuncListCount_max, K_joblist_thread_struct::boxList, K_joblist_thread_struct::dens, K_joblist_thread_struct::densCSR, do_output(), execute_joblist_K_thread_func(), K_joblist_thread_struct::integralInfo, K_joblist_thread_struct::jobList_K, K_joblist_thread_struct::K, K_joblist_thread_struct::K_CSR_shared, K_joblist_thread_struct::K_joblist_thread_struct(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, K_joblist_thread_struct::maxNoOfMonomials, BasisInfoStruct::noOfBasisFuncs, K_joblist_thread_struct::noOfJobs_K_total, K_joblist_thread_struct::noOfThreads, output_current_memory_usage(), K_joblist_thread_struct::resultCode, K_joblist_thread_struct::symmetryFlag, K_joblist_thread_struct::thread, K_joblist_thread_struct::thread_ID, and K_joblist_thread_struct::threshold.
Referenced by compute_K_by_boxes().
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References abcd_struct::a, abcd_struct::b, chunk_struct::basisFuncForChunkCount, chunk_struct::basisFuncForChunksIndex, distr_org_struct::basisFuncList, distr_org_struct::basisFuncListCount, distr_org_struct::basisFuncListForChunks, distr_org_struct::basisFuncListForChunks_map, distr_org_struct::basisFuncPairList, chunk_struct::basisFuncPairListIndex, abcd_struct::c, distr_group_struct::centerCoords, distr_org_struct::chunkCount, distr_org_struct::chunkList, distr_org_struct::clusterList, chunk_struct::clusterStartIndex, abcd_struct::d, abcd_struct::densValue, distance(), do_summedIntegralList_contribs_self(), do_summedIntegralList_contribs_std(), ergo_CSR_add_to_element(), ergo_CSR_get_element_inline(), distr_group_struct::exponent, get_related_integrals_hermite(), distr_org_struct::groupList, cluster_struct::groupStartIndex, abcd_struct::idx1, abcd_struct::idx2, basis_func_pair_struct::index_1, basis_func_pair_struct::index_1_mod, basis_func_pair_struct::index_2, basis_func_pair_struct::index_2_mod, basis_func_pair_struct::index_inbox_1, basis_func_pair_struct::index_inbox_2, K_CSR_shared_access_mutex, mm_limits_get_max_abs_mm_contrib(), IntegralInfo::monomial_info, csr_matrix_struct::n, cluster_struct::nmax, monomial_info_struct::no_of_monomials_list, chunk_struct::noOfBasisFuncPairs, BasisInfoStruct::noOfBasisFuncs, chunk_struct::noOfClusters, cluster_struct::noOfGroups, JK_contribs_buffer_struct::partial_dmat_1, JK_contribs_buffer_struct::partial_dmat_2, JK_contribs_buffer_struct::partial_K_1, JK_contribs_buffer_struct::partial_K_2, pitopow52, JK_contribs_buffer_struct::primitiveIntegralList, set_abcd_list_item_macro, distr_org_struct::spMatCountList, distr_org_struct::spMatElementList, distr_org_struct::spMatIdxList, and JK_contribs_buffer_struct::summedIntegralList.
Referenced by execute_joblist_K_serial(), and execute_joblist_K_thread_func().
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Referenced by compute_K_by_boxes().
pthread_mutex_t K_CSR_shared_access_mutex = PTHREAD_MUTEX_INITIALIZER |
Referenced by get_K_contribs_from_2_interacting_boxes().