ergo
integrals_1el_potential_prep.h File Reference

Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V. More...

#include "basisinfo.h"
#include <algorithm>

Go to the source code of this file.

Classes

struct  DistributionSpecStructWithIndexes2
 
struct  group_struct
 
struct  maxMomentVectorNormStruct
 
struct  SetOfDistrsForVInfo
 
struct  SetOfDistrsForV
 

Functions

void organize_distrs_for_V (const IntegralInfo &integralInfo, SetOfDistrsForV &setOfDistrsForV, const std::vector< DistributionSpecStructWithIndexes2 > &inputList, ergo_real threshold, ergo_real maxCharge)
 
template<typename DistributionSpecStructType >
int compare_distrs (const void *p1, const void *p2)
 
template<typename DistributionSpecStructType >
bool compare_distrs_bool (const DistributionSpecStructType &p1, const DistributionSpecStructType &p2)
 
template<typename DistributionSpecStructType >
int sort_distr_list (DistributionSpecStructType *list, int n)
 

Detailed Description

Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.

Author
: Elias Rudberg responsible

Function Documentation

◆ compare_distrs()

template<typename DistributionSpecStructType >
int compare_distrs ( const void * p1,
const void * p2 )

◆ compare_distrs_bool()

template<typename DistributionSpecStructType >
bool compare_distrs_bool ( const DistributionSpecStructType & p1,
const DistributionSpecStructType & p2 )

References compare_distrs().

Referenced by sort_distr_list().

◆ organize_distrs_for_V()

◆ sort_distr_list()

template<typename DistributionSpecStructType >
int sort_distr_list ( DistributionSpecStructType * list,
int n )