#include <string.h>
#include <stdio.h>
#include "integrals_2el_exchange.h"
#include "integrals_2el_utils.h"
#include "mm_limit_table.h"
#include "pi.h"
#include "pthread.h"
#include "utilities.h"
Classes | |
struct | job_list_entry_K_struct |
struct | abcd_struct |
struct | K_joblist_thread_struct |
struct | basisFuncGroupPairStruct |
struct | dmatElementStruct |
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 | 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 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, int use_multipole_screening_for_clusters, ergo_real boxDistance, const int *basisFuncListForChunks_1, const int *basisFuncListForChunks_map_1, const int *basisFuncListForChunks_2, const int *basisFuncListForChunks_map_2, const int *basisFuncList_1, int basisFuncList_1_count, const int *basisFuncList_2, int basisFuncList_2_count) |
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; |
static int compare_basisFuncGroupPairs | ( | const void * | p1, | |
const void * | p2 | |||
) | [static] |
static int compare_dmatElements | ( | const void * | p1, | |
const void * | p2 | |||
) | [static] |
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 | |||
) |
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] |
static int create_reduced_vector | ( | int | nvalues, | |
const std::vector< dmatElementStruct > & | dmatElementList, | |||
std::vector< dmatElementStruct > & | resultVector | |||
) | [static] |
static int ergo_csr_find_index_inline | ( | const csr_matrix_struct * | csr, | |
int | row, | |||
int | col | |||
) | [inline, static] |
static ergo_real ergo_CSR_get_element_inline | ( | const csr_matrix_struct * | csr, | |
int | row, | |||
int | col | |||
) | [inline, static] |
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] |
static void* execute_joblist_K_thread_func | ( | void * | arg | ) | [static] |
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] |
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] |
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 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, | |||
int | use_multipole_screening_for_clusters, | |||
ergo_real | boxDistance, | |||
const int * | basisFuncListForChunks_1, | |||
const int * | basisFuncListForChunks_map_1, | |||
const int * | basisFuncListForChunks_2, | |||
const int * | basisFuncListForChunks_map_2, | |||
const int * | basisFuncList_1, | |||
int | basisFuncList_1_count, | |||
const int * | basisFuncList_2, | |||
int | basisFuncList_2_count | |||
) | [static] |
static int getDmatLimitMatrixCSRList | ( | csr_matrix_struct * | dmatLimitMatrixCSRList, | |
int | numberOfLevels, | |||
const csr_matrix_struct * | densCSR, | |||
const int *const * | basisFuncGroupList, | |||
const int * | basisFuncGroupCounterList | |||
) | [static] |
const int HUGE_INTEGER_NUMBER = 2000000000 [static] |
pthread_mutex_t K_CSR_shared_access_mutex = PTHREAD_MUTEX_INITIALIZER |