Psi4
Namespaces | Macros | Functions
s2v.cc File Reference

Code to compute the sigma2 contribution of sigma. More...

#include <cstdio>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/detci/structs.h"

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 
 psi::detci
 

Macros

#define INDEX(i, j)   ((i > j) ? (ioff[(i)] + (j)) : (ioff[(j)] + (i)))
 

Functions

void psi::detci::b2brepl (unsigned char **occs, int *Jcnt, int **Jij, int **Joij, int **Jridx, signed char **Jsgn, struct olsen_graph *Graph, int Ilist, int Jlist, int len, struct calcinfo *Cinfo)
 
void psi::detci::s2_block_vfci (struct stringwr **alplist, struct stringwr **betlist, double **C, double **S, double *oei, double *tei, double *F, int nlists, int nas, int nbs, int Ia_list, int Ja_list, int Ja_list_nas)
 
void psi::detci::s2_block_vras (struct stringwr **alplist, struct stringwr **betlist, double **C, double **S, double *oei, double *tei, double *F, int nlists, int nas, int nbs, int Ia_list, int Ja_list, int Ja_list_nas)
 
void psi::detci::s2_block_vras_rotf (int *Cnt[2], int **Ij[2], int **Oij[2], int **Ridx[2], signed char **Sgn[2], unsigned char **Toccs, double **C, double **S, double *oei, double *tei, double *F, int nlists, int nas, int nbs, int Ia_list, int Ja_list, int Ja_list_nas, struct olsen_graph *AlphaG, struct olsen_graph *BetaG, struct calcinfo *CIinfo, unsigned char ***Occs)
 

Detailed Description

Code to compute the sigma2 contribution of sigma.

(Ia, Ib) = {Ja} {kl} <Ja|E^a_{kl}|Ia> [ h_{kl} - 0.5* (kj|jl) ] C(Ja,Ib)

Macro Definition Documentation

#define INDEX (   i,
 
)    ((i > j) ? (ioff[(i)] + (j)) : (ioff[(j)] + (i)))