Psi4
cctriples/MOInfo.h
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28 
34 namespace psi { namespace cctriples {
35 
36 struct MOInfo {
37  int nirreps; /* no. of irreducible representations */
38  int nmo; /* no. of molecular orbitals */
39  int *orbspi; /* no. of MOs per irrep */
40  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
41  int *openpi; /* no. of open-shells per irrep */
42  int *uoccpi; /* no. of unoccupied orbitals per irrep excl. fruocc */
43  int *frdocc; /* no. of frozen core orbitals per irrep */
44  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
45  char **labels; /* irrep labels */
46  int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
47  int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
48  int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
49  int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
50  int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
51  int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
52  int *occ_sym; /* relative occupied index symmetry */
53  int *aocc_sym; /* relative alpha occupied index symmetry */
54  int *bocc_sym; /* relative beta occupied index symmetry */
55  int *vir_sym; /* relative virtual index symmetry */
56  int *avir_sym; /* relative alpha virtual index symmetry */
57  int *bvir_sym; /* relative beta virtual index symmetry */
58  int *occ_off; /* occupied orbital offsets within each irrep */
59  int *aocc_off; /* alpha occupied orbital offsets within each irrep */
60  int *bocc_off; /* beta occupied orbital offsets within each irrep */
61  int *vir_off; /* virtual orbital offsets within each irrep */
62  int *avir_off; /* alpha virtual orbital offsets within each irrep */
63  int *bvir_off; /* beta virtual orbital offsets within each irrep */
64  int iter; /* Current lambda iteration */
65  double conv; /* Current convergence level */
66  double enuc; /* Nuclear repulsion energy */
67  double escf; /* SCF energy from wfn */
68  double eref; /* Reference energy (file100) */
69  double ecc; /* CC energy from ccenergy */
70 };
71 
72 }} // namespace psi::CCTRIPLES
int * vir_sym
Definition: cctriples/MOInfo.h:55
int * clsdpi
Definition: cctriples/MOInfo.h:40
int nirreps
Definition: cctriples/MOInfo.h:37
int * uoccpi
Definition: cctriples/MOInfo.h:42
double conv
Definition: cctriples/MOInfo.h:65
int * avir_sym
Definition: cctriples/MOInfo.h:56
int * aocc_sym
Definition: cctriples/MOInfo.h:53
int * bocc_sym
Definition: cctriples/MOInfo.h:54
int * virtpi
Definition: cctriples/MOInfo.h:49
char ** labels
Definition: cctriples/MOInfo.h:45
int * occpi
Definition: cctriples/MOInfo.h:46
int * avirtpi
Definition: cctriples/MOInfo.h:50
int * bvir_sym
Definition: cctriples/MOInfo.h:57
int * bvirtpi
Definition: cctriples/MOInfo.h:51
int * openpi
Definition: cctriples/MOInfo.h:41
double ecc
Definition: cctriples/MOInfo.h:69
int * avir_off
Definition: cctriples/MOInfo.h:62
int * bocc_off
Definition: cctriples/MOInfo.h:60
PsiReturnType cctriples(SharedWavefunction, Options &)
int nmo
Definition: cctriples/MOInfo.h:38
int * frdocc
Definition: cctriples/MOInfo.h:43
int * fruocc
Definition: cctriples/MOInfo.h:44
Definition: cctriples/MOInfo.h:36
int * occ_sym
Definition: cctriples/MOInfo.h:52
int * vir_off
Definition: cctriples/MOInfo.h:61
double enuc
Definition: cctriples/MOInfo.h:66
int * aocc_off
Definition: cctriples/MOInfo.h:59
int * bvir_off
Definition: cctriples/MOInfo.h:63
int * orbspi
Definition: cctriples/MOInfo.h:39
int iter
Definition: cctriples/MOInfo.h:64
int * occ_off
Definition: cctriples/MOInfo.h:58
int * aoccpi
Definition: cctriples/MOInfo.h:47
double eref
Definition: cctriples/MOInfo.h:68
int * boccpi
Definition: cctriples/MOInfo.h:48
double escf
Definition: cctriples/MOInfo.h:67