38#ifndef MULTIPOLE_HEADER
39#define MULTIPOLE_HEADER
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Definition multipole.h:69
ergo_real * buffer_T_ss
Definition multipole.h:74
ergo_real * buffer_T_cs
Definition multipole.h:72
ergo_real * buffer_T_sc
Definition multipole.h:73
static const int MMDP1
Definition multipole.h:70
const MultipolePrepManager & multipolePrep
Definition multipole.h:75
int getInteractionMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_T)
Definition multipole.cc:293
ergo_real * buffer_T_cc
Definition multipole.h:71
~MMInteractor()
Definition multipole.cc:284
Definition multipole.h:51
~MMTranslator()
Definition multipole.cc:137
const MultipolePrepManager & multipolePrep
Definition multipole.h:57
ergo_real * buffer_W_ss
Definition multipole.h:56
static const int MMDP1
Definition multipole.h:52
ergo_real * buffer_W_cc
Definition multipole.h:53
ergo_real * buffer_W_cs
Definition multipole.h:54
ergo_real * buffer_W_sc
Definition multipole.h:55
int getTranslationMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_W) const
Definition multipole.cc:146
Definition multipole_prep.h:69
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition multipole.cc:49
int setup_multipole_maxAbsMomentList(multipole_struct_large *multipole)
Definition multipole.cc:418
This file contains preparatory stuff for computing multipole moments and related things.
#define MAX_MULTIPOLE_DEGREE
Definition multipole_prep.h:45
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:50
Definition multipole_prep.h:52
Definition multipole_prep.h:62