Psi4
Namespaces | Functions

Obtain orbital space and reordering for CI/MCSCF wavefunctions. More...

#include <cstdio>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "qt.h"
#include "psi4/psifiles.h"
#include "psi4/liboptions/liboptions.h"

Namespaces

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

Functions

int psi::ras_set3 (int nirreps, int nmo, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int *restrdocc, int *restruocc, int **ras_opi, int *core_guess, int *order, int ras_type, bool is_mcscf, Options &options)
 
int psi::ras_set (int nirreps, int nbfso, int freeze_core, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int **ras_opi, int *order, int ras_type)
 
int psi::ras_set2 (int nirreps, int nbfso, int delete_fzdocc, int delete_restrdocc, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int *restrdocc, int *restruocc, int **ras_opi, int *order, int ras_type, int hoffmann, Options &options)
 

Detailed Description

Obtain orbital space and reordering for CI/MCSCF wavefunctions.