40 #ifndef ORGANIZE_DISTRS_HEADER 41 #define ORGANIZE_DISTRS_HEADER 93 #ifndef BASIS_FUNC_POLY_MAX_DEGREE 94 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined. 96 #if BASIS_FUNC_POLY_MAX_DEGREE<6 97 #define MAX_NO_OF_BASIS_FUNC_PAIRS_PER_BATCH 1000 99 #define MAX_NO_OF_BASIS_FUNC_PAIRS_PER_BATCH 10000 142 void writeToBuffer(
char* dataBuffer,
size_t const bufferSize)
const;
std::vector< int > basisFuncListForBatchs_map
Definition: organize_distrs.h:128
ergo_real maxLimitingFactorForCluster
Definition: organize_distrs.h:77
int noOfBasisFuncPairs
Definition: organize_distrs.h:106
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
double ergo_real
Definition: realtype.h:69
Functionality for writing output messages to a text file.
int index_2
Definition: organize_distrs.h:84
int index_1_mod
Definition: organize_distrs.h:85
int groupStartIndex
Definition: organize_distrs.h:75
int maxNoOfMonomials
Definition: organize_distrs.h:137
Data()
Definition: organize_distrs.cc:52
Definition: organize_distrs.h:50
int nmax
Definition: organize_distrs.h:73
ergo_real dmatElement
Definition: organize_distrs.h:90
int clusterStartIndex
Definition: organize_distrs.h:104
std::vector< int > basisFuncListForBatchs
Definition: organize_distrs.h:127
ergo_real max_CS_factor
Definition: organize_distrs.h:115
std::vector< basis_func_group_info_for_box > basisFuncGroupInfoListForK
Definition: organize_distrs.h:133
ergo_real maxMomentVectorNormList[MAX_MULTIPOLE_DEGREE_BASIC+1]
Definition: organize_distrs.h:116
int nmax
Definition: organize_distrs.h:54
ergo_real maxDistanceOutsideBox
Definition: organize_distrs.h:136
int index_2_mod
Definition: organize_distrs.h:86
int pairIndex
Definition: organize_distrs.h:89
ergo_real maxExtent
Definition: organize_distrs.h:135
std::vector< minimal_distr_struct > minimalDistrList
Definition: organize_distrs.h:122
int noOfClusters
Definition: organize_distrs.h:105
ergo_real maxSizeGroup
Definition: organize_distrs.h:57
int basisFuncForBatchCount
Definition: organize_distrs.h:109
int noOfGroups
Definition: organize_distrs.h:76
void assignFromBuffer(char const *dataBuffer, size_t const bufferSize)
Definition: organize_distrs.cc:94
int basisFuncPairListIndex
Definition: organize_distrs.h:107
int index_inbox_2
Definition: organize_distrs.h:88
int organize_distributions(const IntegralInfo &integralInfo, DistributionSpecStructLabeled *distrList_in, int distrCount, distr_org_struct *result, const ergo_real *boxCenterCoords, ergo_real boxWidth)
Definition: organize_distrs.cc:180
int basisFuncGroupIndex
Definition: organize_distrs.h:114
size_t getSize() const
Definition: organize_distrs.cc:77
std::vector< i_j_val_struct > spMatElementList
Definition: organize_distrs.h:130
ergo_real maxExtentGroup
Definition: organize_distrs.h:58
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Simple sparse matrix implementation.
ergo_real maxLimitingFactorGroup
Definition: organize_distrs.h:59
ergo_real coeff
Definition: organize_distrs.h:68
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
Definition: organize_distrs.h:102
int global_debug_id
Definition: organize_distrs.h:110
int index_1
Definition: organize_distrs.h:83
Code for computing multipole moments, and multipole interaction and translation matrices.
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
int startIndex
Definition: organize_distrs.h:52
Data data
Definition: organize_distrs.h:140
ergo_real exponent
Definition: organize_distrs.h:56
int distrCount
Definition: organize_distrs.h:53
std::vector< basis_func_pair_struct > basisFuncPairList
Definition: organize_distrs.h:126
std::vector< int > spMatCountList
Definition: organize_distrs.h:131
Definition: organize_distrs.h:121
int index_inbox_1
Definition: organize_distrs.h:87
Definition: organize_distrs.h:64
std::vector< int > spMatIdxList
Definition: organize_distrs.h:132
Definition: organize_distrs.h:134
int basisFuncForBatchsIndex
Definition: organize_distrs.h:108
int basisFuncPairIndex
Definition: organize_distrs.h:66
Definition: organize_distrs.h:71
int maxMultipoleDegree
Definition: organize_distrs.h:117
Definition: organize_distrs.h:81
int monomialIndex
Definition: organize_distrs.h:67
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
ergo_real exponent
Definition: organize_distrs.h:74
Definition: basisinfo.h:58
ergo_real maxAbsDmatElementGroup
Definition: organize_distrs.h:60
void writeToBuffer(char *dataBuffer, size_t const bufferSize) const
Definition: organize_distrs.cc:58
Definition: organize_distrs.h:113
std::vector< int > basisFuncList
Definition: organize_distrs.h:129