38 #ifndef INTEGRALS_2EL_UTILS_HEADER 39 #define INTEGRALS_2EL_UTILS_HEADER 47 #define MAX_NO_OF_BRANCHES 10 100 int maxNoOfMonomials,
101 int basisFuncListCount_max,
110 int n1max,
int noOfMonomials_1,
111 int n2max,
int noOfMonomials_2,
Definition: integrals_2el_utils.h:53
void free_buffers_needed_by_integral_code(JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:152
double ergo_real
Definition: realtype.h:69
void allocate_buffers_needed_by_integral_code(const IntegralInfo &integralInfo, int maxNoOfMonomials, int basisFuncListCount_max, JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:126
int indexInCurrVec
Definition: integrals_2el_utils.h:61
void addContrib(int row, int col, ergo_real value)
Definition: integrals_2el_utils.cc:67
Definition: box_system.h:52
box_struct()
Definition: integrals_2el_utils.cc:118
ergo_real * partial_dmat_2
Definition: integrals_2el_utils.h:90
const RowColVal & fetchNextContrib(int &currVecIndexForFetch, int &indexInCurrVecForFetch) const
Definition: integrals_2el_utils.cc:86
box_struct_basic basicBox
Definition: integrals_2el_utils.h:73
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
int create_box_system_and_reorder_distrs(int distrCount, DistributionSpecStructLabeled *distrList, ergo_real toplevelBoxSize, BoxSystem &boxSystem)
Definition: integrals_2el_utils.cc:508
int col
Definition: integrals_2el_utils.h:55
std::vector< RowColVal > * vList[nVectorsMax]
Definition: integrals_2el_utils.h:63
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree)...
Definition: integral_info.h:147
ergo_real get_max_abs_vector_element(int n, const ergo_real *vector)
Definition: integrals_2el_utils.cc:103
int currContribCount
Definition: integrals_2el_utils.h:60
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int get_list_of_labeled_distrs_maxLimitingFactor(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real *resultMaxLimitingFactor, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:269
ergo_real * partial_K_2
Definition: integrals_2el_utils.h:92
int row
Definition: integrals_2el_utils.h:54
#define MAX_NO_OF_BRANCHES
Definition: integrals_2el_utils.h:47
Definition: integrals_2el_utils.h:71
static const int nVectorsMax
Definition: integrals_2el_utils.h:58
int branchIndexListForJ[MAX_NO_OF_BRANCHES]
Definition: integrals_2el_utils.h:76
int get_list_of_labeled_distrs(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const ergo_real *dens, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:369
int branchCountListForJ[MAX_NO_OF_BRANCHES]
Definition: integrals_2el_utils.h:77
Definition: basisinfo.h:112
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
ergo_real value
Definition: integrals_2el_utils.h:56
Definition: integrals_2el_utils.h:52
~ResultMatContrib()
Definition: integrals_2el_utils.cc:62
ergo_real * primitiveIntegralList_work
Definition: integrals_2el_utils.h:88
ergo_real * partial_dmat_1
Definition: integrals_2el_utils.h:89
Definition: organize_distrs_mm.h:63
int get_related_integrals_h(const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha1, ergo_real alpha2, ergo_real alpha0, ergo_real *primitiveIntegralList, ergo_real *primitiveIntegralList_work, ergo_real resultPreFactor)
Definition: integrals_2el_utils.cc:176
distr_list_description_struct distrListForK
Definition: integrals_2el_utils.h:79
int currVecReservedSize
Definition: integrals_2el_utils.h:62
ResultMatContrib()
Definition: integrals_2el_utils.cc:51
ergo_real * partial_K_1
Definition: integrals_2el_utils.h:91
distr_list_description_struct branchListForJ[MAX_NO_OF_BRANCHES]
Definition: integrals_2el_utils.h:75
Definition: integrals_2el_utils.h:85
Definition: box_system.h:70
int currVecIndex
Definition: integrals_2el_utils.h:59
Definition: basisinfo.h:58
ergo_real * primitiveIntegralList
Definition: integrals_2el_utils.h:87
ergo_real * summedIntegralList
Definition: integrals_2el_utils.h:86
void compute_extent_for_list_of_distributions(int n, DistributionSpecStructLabeled *distrList, ergo_real threshold, ergo_real maxLimitingFactor, ergo_real maxabsDmatelement)
Definition: integrals_2el_utils.cc:252