Psi4
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s3v.cc File Reference

Code to compute the sigma_3 part 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

int psi::detci::form_ilist (struct stringwr *alplist, int Ja_list, int nas, int kl, int *L, int *R, double *Sgn)
 
int psi::detci::form_ilist_rotf (int *Cnt, int **Ridx, signed char **Sn, int **Ij, int nas, int kl, int *L, int *R, double *Sgn)
 
void psi::detci::s3_block_vdiag (struct stringwr *alplist, struct stringwr *betlist, double **C, double **S, double *tei, int nas, int nbs, int cnas, int Ib_list, int Ja_list, int Jb_list, int Ib_sym, int Jb_sym, double **Cprime, double *F, double *V, double *Sgn, int *L, int *R, int norbs, int *orbsym)
 
void psi::detci::s3_block_v (struct stringwr *alplist, struct stringwr *betlist, double **C, double **S, double *tei, int nas, int nbs, int cnas, int Ib_list, int Ja_list, int Jb_list, int Ib_sym, int Jb_sym, double **Cprime, double *F, double *V, double *Sgn, int *L, int *R, int norbs, int *orbsym)
 
void psi::detci::s3_block_vdiag_rotf (int *Cnt[2], int **Ij[2], int **Ridx[2], signed char **Sn[2], double **C, double **S, double *tei, int nas, int nbs, int cnas, int Ib_list, int Ja_list, int Jb_list, int Ib_sym, int Jb_sym, double **Cprime, double *F, double *V, double *Sgn, int *L, int *R, int norbs, int *orbsym)
 
void psi::detci::s3_block_vrotf (int *Cnt[2], int **Ij[2], int **Ridx[2], signed char **Sn[2], double **C, double **S, double *tei, int nas, int nbs, int cnas, int Ib_list, int Ja_list, int Jb_list, int Ib_sym, int Jb_sym, double **Cprime, double *F, double *V, double *Sgn, int *L, int *R, int norbs, int *orbsym)
 

Detailed Description

Code to compute the sigma_3 part of sigma.

(Ia,Ib) = {Ja,Jb} {ijkl} <Jb|E^b_{ij}|Ib> <Ja|E^a_{kl}|Ia> (ij|kl) C(Ja,Jb)

Macro Definition Documentation

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