Psi4
Frozen.h
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28 
29 #ifndef CCDENSITY_FROZEN_H
30 #define CCDENSITY_FROZEN_H
31 
39 namespace psi {
40 namespace ccdensity {
41 
42 struct Frozen {
43  int nfzc; /* total no. of frozen core orbitals */
44  int nfzv; /* total no. of frozen virtual orbitals */
45  int *occ_sym; /* occupied index symmetry */
46  int *aocc_sym; /* alpha occupied index symmetry */
47  int *bocc_sym; /* beta occupied index symmetry */
48  int *vir_sym; /* virtual index symmetry */
49  int *avir_sym; /* alpha virtual index symmetry */
50  int *bvir_sym; /* beta virtual index symmetry */
51  int *occpi; /* no. of occ. orbs. (incl. open) per irrep */
52  int *aoccpi; /* no. of alpha occ. orbs. (incl. open) per irrep */
53  int *boccpi; /* no. of beta occ. orbs. (incl. open) per irrep */
54  int *virtpi; /* no. of virt. orbs. (incl. open) per irrep */
55  int *avirtpi; /* no. of alpha virt. orbs. (incl. open) per irrep */
56  int *bvirtpi; /* no. of beta virt. orbs. (incl. open) per irrep */
57  int *occ_off; /* occupied orbital offsets within each irrep */
58  int *aocc_off; /* occupied alpha orbital offsets within each irrep */
59  int *bocc_off; /* occupied beta orbital offsets within each irrep */
60  int *vir_off; /* virtual orbital offsets within each irrep */
61  int *avir_off; /* virtual alpha orbital offsets within each irrep */
62  int *bvir_off; /* virtual beta orbital offsets within each irrep */
63  int *allcc_occ; /* QT->CC occupied reordering array */
64  int *allcc_vir; /* QT->CC virtiual reordering array */
65  int *qt_occ; /* CC->QT occupied reordering array */
66  int *qt_vir; /* CC->QT virtiual reordering array */
67  int *cc_occ; /* QT->CC active occupied reordering array */
68  int *cc_vir; /* QT->CC active virtiual reordering array */
69  int *occ; /* boolean array for occ. orbs. */
70  int *vir; /* boolean array for virt. orbs. */
71  int *socc; /* boolean array for socc. orbs. */
72 };
73 
74 } // namespace ccdensity
75 } // namespace psi
76 
77 #endif
int * socc
Definition: Frozen.h:71
int * occpi
Definition: Frozen.h:51
int * bocc_sym
Definition: Frozen.h:47
int * aoccpi
Definition: Frozen.h:52
int * occ
Definition: Frozen.h:69
int * bocc_off
Definition: Frozen.h:59
int * boccpi
Definition: Frozen.h:53
int * qt_occ
Definition: Frozen.h:65
int * vir_off
Definition: Frozen.h:60
int * cc_occ
Definition: Frozen.h:67
int * vir
Definition: Frozen.h:70
int * virtpi
Definition: Frozen.h:54
int * allcc_vir
Definition: Frozen.h:64
int * occ_sym
Definition: Frozen.h:45
int * vir_sym
Definition: Frozen.h:48
int * cc_vir
Definition: Frozen.h:68
int * avir_sym
Definition: Frozen.h:49
int * avirtpi
Definition: Frozen.h:55
Definition: Frozen.h:42
int * allcc_occ
Definition: Frozen.h:63
int * avir_off
Definition: Frozen.h:61
int * bvir_sym
Definition: Frozen.h:50
int nfzv
Definition: Frozen.h:44
int * aocc_sym
Definition: Frozen.h:46
int nfzc
Definition: Frozen.h:43
int * occ_off
Definition: Frozen.h:57
int * bvirtpi
Definition: Frozen.h:56
PsiReturnType ccdensity(SharedWavefunction, Options &)
int * qt_vir
Definition: Frozen.h:66
int * aocc_off
Definition: Frozen.h:58
int * bvir_off
Definition: Frozen.h:62