Psi4
Classes | Namespaces | Macros
mospace.h File Reference
#include "psi4/psi4-dec.h"
#include <map>

Go to the source code of this file.

Classes

class  psi::MOSpace
 

Namespaces

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

Macros

#define MOSPACE_FZC   'o'
 
#define MOSPACE_OCC   'O'
 
#define MOSPACE_FZV   'v'
 
#define MOSPACE_VIR   'V'
 
#define MOSPACE_ALL   'A'
 
#define MOSPACE_NIL   'n'
 
#define MOSPACE_DUM   'd'
 

Macro Definition Documentation

#define MOSPACE_ALL   'A'

The MOSpace::all space can be used to define the full MO space. Frozen orbitals are handled consistently with how the transformation object is constructed. All active molecular orbtitals are transformed

The label associated with this space is 'A'

#define MOSPACE_DUM   'd'

The MOSpace::dum space is a dummy space with a single function in each irrep. It is used for converting a single aux index into a DPD pair.

The label associated with this space is 'd'

#define MOSPACE_FZC   'o'

The MOSpace::frc space can be used to define the frozen occupied space.

The label associated with this space is 'o'

#define MOSPACE_FZV   'v'

The MOSpace::frv space can be used to define the frozen virtual space.

The label associated with this space is 'v'

#define MOSPACE_NIL   'n'

The MOSpace::nil space can be used to define the atomic orbital space.

The label associated with this space is 'n'

#define MOSPACE_OCC   'O'

The MOSpace::occ space can be used to define the occupied space. Frozen orbitals are handled consistently with how the transformation object is constructed. For restricted transformations, this corresponds to singly- plus doubly-occupied orbitals, for unrestricted transforms only occupied orbitals are included

The label associated with this space is 'O'

#define MOSPACE_VIR   'V'

The MOSpace::vir space can be used to define the virtual space. Frozen orbitals are handled consistently with how the transformation object is constructed. For restricted transformations, this corresponds to singly occupied plus virtual orbitals, for unrestricted transforms only virtual orbitals are included

The label associated with this space is 'V'