Psi4
Namespaces | Functions

Obtain the QT orbital reordering array between Pitzer and correlated order. More...

#include <cstdio>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/psi4-dec.h"

Namespaces

 psi
 This is all defined in python.cc initialize.
 

Functions

void psi::reorder_qt (int *docc_in, int *socc_in, int *frozen_docc_in, int *frozen_uocc_in, int *order, int *orbs_per_irrep, int nirreps)
 
void psi::reorder_qt_uhf (int *docc, int *socc, int *frozen_docc, int *frozen_uocc, int *order_alpha, int *order_beta, int *orbspi, int nirreps)
 

Detailed Description

Obtain the QT orbital reordering array between Pitzer and correlated order.