source/integrals/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

template<typename DistributionSpecStructType >
int compare_distrs ( const void *  p1,
const void *  p2 
) [inline]
template<typename DistributionSpecStructType >
bool compare_distrs_bool ( const DistributionSpecStructType &  p1,
const DistributionSpecStructType &  p2 
) [inline]
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 sort_distr_list ( DistributionSpecStructType *  list,
int  n 
) [inline]

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