Psi4
cceom/MOInfo.h
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27 
33 namespace psi { namespace cceom {
34 
35 struct MOInfo {
36  int nirreps; /* no. of irreducible representations */
37  int nmo; /* no. of molecular orbitals */
38  int nso; /* no. of symmetry orbitals */
39  int iopen; /* 0=closed shell; >0=open shell */
40  int *sopi; /* no. of SOs per irrep */
41  int *sosym; /* orbital symmetry (Pitzer/SO) */
42  int *orbspi; /* no. of MOs per irrep */
43  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
44  int *openpi; /* no. of open-shells per irrep */
45  int *uoccpi; /* no. of unoccupied orbitals per irr. ex. fruocc */
46  int *frdocc; /* no. of frozen core orbitals per irrep */
47  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
48  int nvirt; /* total no. of (active) virtual orbitals */
49  char **irr_labs; /* irrep labels */
50  char **irr_labs_lowercase; /* irrep labels */
51  int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
52  int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
53  int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
54  int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
55  int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
56  int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
57  int *occ_sym; /* relative occupied index symmetry */
58  int *aocc_sym; /* relative alpha occupied index symmetry */
59  int *bocc_sym; /* relative beta occupied index symmetry */
60  int *vir_sym; /* relative virtual index symmetry */
61  int *avir_sym; /* relative alpha virtual index symmetry */
62  int *bvir_sym; /* relative beta virtual index symmetry */
63  int iter; /* Current CCSD iteration */
64  int sym; /* symmetry of converged CCSD state */
65  int *occ_off; /* occupied orbital offsets within each irrep */
66  int *aocc_off; /* alpha occupied orbital offsets within each irrep */
67  int *bocc_off; /* beta occupied orbital offsets within each irrep */
68  int *vir_off; /* virtual orbital offsets within each irrep */
69  int *avir_off; /* alpha virtual orbital offsets within each irrep */
70  int *bvir_off; /* beta virtual orbital offsets within each irrep */
71  double conv; /* Current convergence level */
72  double enuc; /* Nuclear repulsion energy */
73  double escf; /* SCF energy (from wfn) */
74  double eref; /* Reference energy (file100) */
75  double ecc; /* Current coupled cluster energy */
76  double t1diag; /* Standard open- or closed-shell T1 diagnostic */
77  double d1diag; /* Janssen and Nielsen's D1 Diagnostic */
78  double ***C; /* Virtual orbital transformation matrix (for AO-basis B terms) */
79  double ***Ca; /* UHF alpha virtual orbital transformation matrix (for AO-basis B terms) */
80  double ***Cb; /* UHF beta virtual orbital transformation matrix (for AO-basis B terms) */
81 };
82 
83 }} // namespace psi::cceom
int * uoccpi
Definition: cceom/MOInfo.h:45
int nso
Definition: cceom/MOInfo.h:38
int * clsdpi
Definition: cceom/MOInfo.h:43
int * avirtpi
Definition: cceom/MOInfo.h:55
double *** C
Definition: cceom/MOInfo.h:78
int * occpi
Definition: cceom/MOInfo.h:51
int * vir_off
Definition: cceom/MOInfo.h:68
int * bvirtpi
Definition: cceom/MOInfo.h:56
double *** Cb
Definition: cceom/MOInfo.h:80
int * boccpi
Definition: cceom/MOInfo.h:53
Definition: cceom/MOInfo.h:35
int sym
Definition: cceom/MOInfo.h:64
double eref
Definition: cceom/MOInfo.h:74
int * bvir_sym
Definition: cceom/MOInfo.h:62
int nvirt
Definition: cceom/MOInfo.h:48
int * aocc_off
Definition: cceom/MOInfo.h:66
char ** irr_labs_lowercase
Definition: cceom/MOInfo.h:50
int * bocc_off
Definition: cceom/MOInfo.h:67
int * virtpi
Definition: cceom/MOInfo.h:54
int * bvir_off
Definition: cceom/MOInfo.h:70
int * frdocc
Definition: cceom/MOInfo.h:46
int * aocc_sym
Definition: cceom/MOInfo.h:58
int nirreps
Definition: cceom/MOInfo.h:36
double t1diag
Definition: cceom/MOInfo.h:76
double enuc
Definition: cceom/MOInfo.h:72
int * aoccpi
Definition: cceom/MOInfo.h:52
double conv
Definition: cceom/MOInfo.h:71
int * occ_off
Definition: cceom/MOInfo.h:65
int * sosym
Definition: cceom/MOInfo.h:41
double escf
Definition: cceom/MOInfo.h:73
double ecc
Definition: cceom/MOInfo.h:75
int * sopi
Definition: cceom/MOInfo.h:40
int * avir_sym
Definition: cceom/MOInfo.h:61
int nmo
Definition: cceom/MOInfo.h:37
int * bocc_sym
Definition: cceom/MOInfo.h:59
int * fruocc
Definition: cceom/MOInfo.h:47
int * avir_off
Definition: cceom/MOInfo.h:69
int * occ_sym
Definition: cceom/MOInfo.h:57
double *** Ca
Definition: cceom/MOInfo.h:79
int iopen
Definition: cceom/MOInfo.h:39
int iter
Definition: cceom/MOInfo.h:63
int * vir_sym
Definition: cceom/MOInfo.h:60
double d1diag
Definition: cceom/MOInfo.h:77
PsiReturnType cceom(SharedWavefunction, Options &)
int * openpi
Definition: cceom/MOInfo.h:44
int * orbspi
Definition: cceom/MOInfo.h:42
char ** irr_labs
Definition: cceom/MOInfo.h:49