Psi4
Public Attributes | List of all members
psi::ShellPair_typ Struct Reference

#include <eri.h>

Public Attributes

int i
 Shells for this information. More...
 
int j
 
double *** P
 Matrix over primitives with x, y, z coordinate of average Gaussian. More...
 
double AB [3]
 Distance between shell i and shell j centers. More...
 
double *** PA
 Distance between P and shell i center. More...
 
double *** PB
 Distance between P and shell j center. More...
 
double * ai
 Array of alphas for both centers. More...
 
double * aj
 
double ** gamma
 Array of the gammas (ai + aj) More...
 
double * ci
 Contraction coefficients. More...
 
double * cj
 
double ** overlap
 Overlap between primitives on i and j. More...
 

Detailed Description

Structure to hold precomputed shell pair information

Member Data Documentation

double psi::ShellPair_typ::AB[3]

Distance between shell i and shell j centers.

double* psi::ShellPair_typ::ai

Array of alphas for both centers.

double * psi::ShellPair_typ::aj
double* psi::ShellPair_typ::ci

Contraction coefficients.

double * psi::ShellPair_typ::cj
double** psi::ShellPair_typ::gamma

Array of the gammas (ai + aj)

int psi::ShellPair_typ::i

Shells for this information.

int psi::ShellPair_typ::j
double** psi::ShellPair_typ::overlap

Overlap between primitives on i and j.

double*** psi::ShellPair_typ::P

Matrix over primitives with x, y, z coordinate of average Gaussian.

double*** psi::ShellPair_typ::PA

Distance between P and shell i center.

double*** psi::ShellPair_typ::PB

Distance between P and shell j center.


The documentation for this struct was generated from the following file: