source » integrals

integrals_2el_coulomb.cc File Reference

#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 Documentation

#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;

Function Documentation

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]`

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
	)

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_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

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
	)

static int create_branches	(	int	noOfBranches,
		const ergo_real *	branchSplitterList,
		int	distrCount,
		DistributionSpecStructLabeled *	distrListOrdered,
		int	noOfBoxesTopLevel,
		box_struct *	boxListTopLevel
	)			`[static]`

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]`

static void* execute_J_fmm_worker ( void * arg ) [static]

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]`

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.

Parameters:

	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).

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.

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]`

static void* execute_joblist_J_std_thread_func ( void * arg ) [static]

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]`

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]`

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]`

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]`

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]`

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]`

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]`

static ergo_real get_min_distance_from_point_to_box	(	const ergo_real *	boxCenterCoords,
		ergo_real	halfwidth,
		const ergo_real *	point
	)			`[static]`

static int sort_list_of_multipole_jobs	(	job_list_multipole_entry_J_struct *	jobList,
		int	n
	)			`[static]`

static int sort_list_of_multipole_jobs_fixed_boxIndex	(	job_list_multipole_entry_J_struct *	jobList,
		int	n
	)			`[static]`

Variable Documentation

const int HUGE_INTEGER_NUMBER = 2000000000 [static]

Generated on Wed Nov 21 09:32:12 2012 for ergo by

1.4.7

integrals_2el_coulomb.cc File Reference

Classes

Defines

Functions

Variables

Define Documentation

Function Documentation

Variable Documentation