39#ifndef ORGANIZE_DISTRS_MM_HEADER
40#define ORGANIZE_DISTRS_MM_HEADER
58 void writeToBuffer(
char* dataBuffer,
size_t const bufferSize)
const;
67 void writeToBuffer(
char* dataBuffer,
size_t const bufferSize)
const;
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
Definition: multipole.h:51
Code for computing multipole moments, and multipole interaction and translation matrices.
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
int translate_multipoles_for_box(distr_org_mm_struct &result_org_mm, const distr_org_struct &org, const MMTranslator &translator)
Definition: organize_distrs_mm.cc:243
int get_multipole_pt_for_box(const ergo_real *boxCenterCoords, ergo_real boxWidth, const ergo_real *averagePosList, int avgPosCounter, ergo_real *resultMultipolePoint)
Definition: organize_distrs_mm.cc:212
int generate_multipoles_for_groups(const IntegralInfo &integralInfo, const distr_org_struct &org, distr_org_mm_struct &result_org_mm, ergo_real *averagePosList, int &avgPosCounter)
Definition: organize_distrs_mm.cc:108
int combine_mm_info_for_child_boxes(distr_list_description_struct &result_box_branch, const distr_list_description_struct **child_box_branches, int noOfChildren, const MMTranslator &translator)
Definition: organize_distrs_mm.cc:308
double ergo_real
Definition: realtype.h:69
Definition: organize_distrs_mm.h:63
size_t getSize() const
Definition: organize_distrs_mm.cc:92
void assignFromBuffer(char const *dataBuffer, size_t const bufferSize)
Definition: organize_distrs_mm.cc:96
distr_org_struct org
Definition: organize_distrs_mm.h:64
void writeToBuffer(char *dataBuffer, size_t const bufferSize) const
Definition: organize_distrs_mm.cc:82
distr_org_mm_struct org_mm
Definition: organize_distrs_mm.h:65
Definition: organize_distrs_mm.h:49
ergo_real chargeSum
Definition: organize_distrs_mm.h:53
ergo_real maxMomentVectorNormForDistrsList[MAX_MULTIPOLE_DEGREE_BASIC+1]
Definition: organize_distrs_mm.h:52
ergo_real multipolePoint[3]
Definition: organize_distrs_mm.h:50
multipole_struct_large multipole
Definition: organize_distrs_mm.h:51
Data()
Definition: organize_distrs_mm.cc:45
Definition: organize_distrs_mm.h:46
void writeToBuffer(char *dataBuffer, size_t const bufferSize) const
Definition: organize_distrs_mm.cc:53
void assignFromBuffer(char const *dataBuffer, size_t const bufferSize)
Definition: organize_distrs_mm.cc:69
std::vector< multipole_struct_small > multipoleListForGroups
Definition: organize_distrs_mm.h:47
Data data
Definition: organize_distrs_mm.h:56
size_t getSize() const
Definition: organize_distrs_mm.cc:62
std::vector< multipole_struct_small > multipoleListForDistrs
Definition: organize_distrs_mm.h:48
Definition: organize_distrs.h:121
Definition: multipole_prep.h:52