Psi4
Namespaces | Macros | Functions

Utility functions for importing/exporting sets of Slater determinants from the CI codesEdward Valeev, June 2002. More...

#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "psi4/libpsio/psio.h"
#include "psi4/libciomr/libciomr.h"
#include "slaterdset.h"
#include "psi4/psi4-dec.h"

Namespaces

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

Macros

#define PSIO_INIT
 
#define PSIO_OPEN(u, n)
 
#define PSIO_CLOSE(u)
 
#define PSIO_DONE
 

Functions

void psi::stringset_init (StringSet *sset, int size, int nelec, int ndrc, short int *drc_occ)
 
void psi::stringset_delete (StringSet *sset)
 
void psi::stringset_add (StringSet *sset, int index, unsigned char *Occ)
 
void psi::stringset_reindex (StringSet *sset, short int *mo_map)
 
void psi::stringset_write (ULI unit, const char *prefix, StringSet *sset)
 
void psi::stringset_read (ULI unit, const char *prefix, StringSet **stringset)
 
void psi::slaterdetset_init (SlaterDetSet *sdset, int size, StringSet *alphastrings, StringSet *betastrings)
 
void psi::slaterdetset_delete (SlaterDetSet *sdset)
 
void psi::slaterdetset_delete_full (SlaterDetSet *sdset)
 
void psi::slaterdetset_add (SlaterDetSet *sdset, int index, int alphastring, int betastring)
 
void psi::slaterdetset_write (ULI unit, const char *prefix, SlaterDetSet *sdset)
 
void psi::slaterdetset_read (ULI unit, const char *prefix, SlaterDetSet **slaterdetset)
 
void psi::slaterdetvector_init (SlaterDetVector *sdvector, SlaterDetSet *sdset)
 
void psi::slaterdetvector_delete (SlaterDetVector *sdvector)
 
void psi::slaterdetvector_delete_full (SlaterDetVector *sdvector)
 
void psi::slaterdetvector_add (SlaterDetVector *sdvector, int index, double coeff)
 
void psi::slaterdetvector_set (SlaterDetVector *sdvector, double *coeffs)
 
void psi::slaterdetvector_write (ULI unit, const char *prefix, SlaterDetVector *vector)
 
void psi::slaterdetset_write_vect (ULI unit, const char *prefix, double *coeffs, int size, int vectnum)
 
void psi::slaterdetvector_read (ULI unit, const char *prefix, SlaterDetVector **sdvector)
 
void psi::slaterdetset_read_vect (ULI unit, const char *prefix, double *coeffs, int size, int vectnum)
 

Detailed Description

Utility functions for importing/exporting sets of Slater determinants from the CI codes

Edward Valeev, June 2002.

Macro Definition Documentation

#define PSIO_CLOSE (   u)
Value:
if (!unit_opened) \
double ** u
Definition: densgrid_RHF.cc:65
int psio_close(unsigned int unit, int keep)
Definition: libpsio/close.cc:88
#define PSIO_DONE
Value:
if (need_to_init_psio) \
int psio_done(void)
Definition: done.cc:83
#define PSIO_INIT
Value:
if (!psio_state()) { \
need_to_init_psio = 1; \
}
int psio_init(void)
Definition: libpsio/init.cc:122
int psio_state()
Definition: libpsio/init.cc:143
#define PSIO_OPEN (   u,
 
)
Value:
psio_open((u),n); \
unit_opened = 0; \
}
int psio_open(unsigned int unit, int status)
Definition: open.cc:233
double ** u
Definition: densgrid_RHF.cc:65
int psio_open_check(unsigned int unit)
Definition: open_check.cc:63