Psi4
Namespaces | Functions
sigma.cc File Reference

Routines to compute sigma = H * c. More...

#include <cstdio>
#include <cstdlib>
#include <cmath>
#include <cstring>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"
#include "psi4/libmints/vector.h"
#include "psi4/detci/structs.h"
#include "psi4/detci/civect.h"
#include "psi4/detci/ciwave.h"

Namespaces

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

Functions

void psi::detci::transp_sigma (double **a, int rows, int cols, int phase)
 
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::b2brepl_test (unsigned char ***occs, int *Jcnt, int **Jij, int **Joij, int **Jridx, signed char **Jsgn, struct olsen_graph *Graph, struct calcinfo *Cinfo)
 
void psi::detci::s3_block_bz (int Ialist, int Iblist, int Jalist, int Jblist, int nas, int nbs, int cnas, double *tei, double **C, double **S, double **Cprime, double **Sprime, struct calcinfo *CInfo, int ***OV)
 
void psi::detci::set_row_ptrs (int rows, int cols, double **matrix)
 
void psi::detci::s1_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 Ib_list, int Jb_list, int Jb_list_nbs)
 
void psi::detci::s1_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 Ib_list, int Jb_list, int Jb_list_nbs)
 
void psi::detci::s1_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 Ib_list, int Jb_list, int Jb_list_nbs, struct olsen_graph *BetaG, struct calcinfo *CIinfo, unsigned char ***Occs)
 
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)
 
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_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)
 
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)
 

Detailed Description

Routines to compute sigma = H * c.

Here collect the stuff to calculate the sigma vector within the framework of the CI vector class. Rewrote lots of stuff to handle the three out-of-core cases better.

C. David Sherrill Center for Computational Quantum Chemistry University of Georgia February 1996