28 #ifndef INTEGRALS_2EL_UTILS_HEADER 29 #define INTEGRALS_2EL_UTILS_HEADER 46 #define MAX_NO_OF_BRANCHES 10 93 int basisFuncListCount_max,
102 int n1max,
int noOfMonomials_1,
103 int n2max,
int noOfMonomials_2,
void free_buffers_needed_by_integral_code(JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:105
double ergo_real
Definition: realtype.h:53
ergo_real largestCSfactor
Definition: integrals_2el_utils.h:68
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:79
Definition: box_system.h:42
ergo_real max_CS_factor
Definition: integrals_2el_utils.h:52
ergo_real * partial_dmat_2
Definition: integrals_2el_utils.h:80
box_struct_basic basicBox
Definition: integrals_2el_utils.h:59
basis_func_group_info_for_box * basisFuncGroupInfoList
Definition: integrals_2el_utils.h:67
distr_list_description_struct()
Definition: integrals_2el_utils.cc:54
multipole_struct_large multipole
Definition: integrals_2el_utils.h:40
int noOfBasisFuncs
Definition: integrals_2el_utils.h:65
int create_box_system_and_reorder_distrs(int distrCount, DistributionSpecStructLabeled *distrList, ergo_real toplevelBoxSize, BoxSystem &boxSystem)
Definition: integrals_2el_utils.cc:461
Definition: integral_info.h:130
int basisFuncGroupIndex
Definition: integrals_2el_utils.h:51
ergo_real get_max_abs_vector_element(int n, const ergo_real *vector)
Definition: integrals_2el_utils.cc:39
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
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:222
ergo_real * partial_K_2
Definition: integrals_2el_utils.h:82
#define MAX_NO_OF_BRANCHES
Definition: integrals_2el_utils.h:46
Definition: integrals_2el_utils.h:58
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:322
Definition: basisinfo.h:111
Definition: organize_distrs.h:103
ergo_real totCharge
Definition: integrals_2el_utils.h:38
ergo_real * primitiveIntegralList_work
Definition: integrals_2el_utils.h:78
ergo_real * partial_dmat_1
Definition: integrals_2el_utils.h:79
Definition: integrals_2el_utils.h:36
Definition: multipole.h:43
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:129
distr_list_description_struct distrListForK
Definition: integrals_2el_utils.h:60
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole.h:39
ergo_real * partial_K_1
Definition: integrals_2el_utils.h:81
ergo_real multipolePoint[3]
Definition: integrals_2el_utils.h:39
distr_org_struct org
Definition: integrals_2el_utils.h:37
int noOfRelevantBasisFuncGroups
Definition: integrals_2el_utils.h:66
int maxMultipoleDegree
Definition: integrals_2el_utils.h:54
Definition: integrals_2el_utils.h:74
Definition: box_system.h:60
ergo_real maxMomentVectorNormForDistrsList[MAX_MULTIPOLE_DEGREE_BASIC+1]
Definition: integrals_2el_utils.h:41
Definition: basisinfo.h:52
Definition: integrals_2el_utils.h:49
ergo_real * primitiveIntegralList
Definition: integrals_2el_utils.h:77
ergo_real * summedIntegralList
Definition: integrals_2el_utils.h:76
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:205