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Code to form the CI space as strings with all single replacements. More...

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


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


#define MIN0(a, b)   (((a)<(b)) ? (a) : (b))
#define MAX0(a, b)   (((a)>(b)) ? (a) : (b))
#define MAXIJ   100000


int psi::detci::subgr_lex_addr (struct level *head, int *occs, int nel, int norb)
int psi::detci::og_lex_addr (struct olsen_graph *Graph, int *occs, int nel, int *listnum)
void psi::detci::subgr_trav_init (struct level *head, int ci_orbs, int **outarr, int walks)
void psi::detci::subgr_traverse (int i, int j)
void psi::detci::form_stringwr (struct stringwr *strlist, int *occs, int N, int num_ci_orbs, struct stringgraph *subgraph, struct olsen_graph *Graph, int first_orb_active, int repl_otf)
void psi::detci::og_form_repinfo (struct stringwr *string, int num_ci_orbs, struct olsen_graph *Graph, int first_orb_active)
void psi::detci::init_stringwr_temps (int nel, int num_ci_orbs, int nsym)
void psi::detci::free_stringwr_temps (int nsym)
void psi::detci::stringlist (struct olsen_graph *Graph, struct stringwr **slist, int repl_otf, unsigned char ***Occs)


struct level * psi::detci::sbgr_tr_head
int psi::detci::sbgr_tr_orbs
int ** psi::detci::sbgr_tr_out
int psi::detci::sbgr_tr_walks
int * psi::detci::sbgr_tr_alist
int * psi::detci::O
int * psi::detci::U
int * psi::detci::T
int ** psi::detci::Tij
int ** psi::detci::Toij
int * psi::detci::Tcnt
unsigned int ** psi::detci::Tidx
signed char ** psi::detci::Tsgn

Detailed Description

Code to form the CI space as strings with all single replacements.

C. David Sherrill Center for Computational Quantum Chemistry University of Georgia June 1995

Macro Definition Documentation

#define MAX0 (   a,
)    (((a)>(b)) ? (a) : (b))
#define MAXIJ   100000
#define MIN0 (   a,
)    (((a)<(b)) ? (a) : (b))