Psi4
cceom/MOInfo.h
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28 
34 #include <string>
35 #include <vector>
36 
37 namespace psi { namespace cceom {
38 
39 struct MOInfo {
40  int nirreps; /* no. of irreducible representations */
41  int nmo; /* no. of molecular orbitals */
42  int nso; /* no. of symmetry orbitals */
43  int iopen; /* 0=closed shell; >0=open shell */
44  int *sopi; /* no. of SOs per irrep */
45  int *sosym; /* orbital symmetry (Pitzer/SO) */
46  int *orbspi; /* no. of MOs per irrep */
47  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
48  int *openpi; /* no. of open-shells per irrep */
49  int *uoccpi; /* no. of unoccupied orbitals per irr. ex. fruocc */
50  int *frdocc; /* no. of frozen core orbitals per irrep */
51  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
52  int nvirt; /* total no. of (active) virtual orbitals */
53  std::vector<std::string> irr_labs; /* irrep labels */
54  char **irr_labs_lowercase; /* irrep labels */
55  int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
56  int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
57  int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
58  int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
59  int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
60  int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
61  int *occ_sym; /* relative occupied index symmetry */
62  int *aocc_sym; /* relative alpha occupied index symmetry */
63  int *bocc_sym; /* relative beta occupied index symmetry */
64  int *vir_sym; /* relative virtual index symmetry */
65  int *avir_sym; /* relative alpha virtual index symmetry */
66  int *bvir_sym; /* relative beta virtual index symmetry */
67  int iter; /* Current CCSD iteration */
68  int sym; /* symmetry of converged CCSD state */
69  int *occ_off; /* occupied orbital offsets within each irrep */
70  int *aocc_off; /* alpha occupied orbital offsets within each irrep */
71  int *bocc_off; /* beta occupied orbital offsets within each irrep */
72  int *vir_off; /* virtual orbital offsets within each irrep */
73  int *avir_off; /* alpha virtual orbital offsets within each irrep */
74  int *bvir_off; /* beta virtual orbital offsets within each irrep */
75  double conv; /* Current convergence level */
76  double enuc; /* Nuclear repulsion energy */
77  double escf; /* SCF energy (from wfn) */
78  double eref; /* Reference energy (file100) */
79  double ecc; /* Current coupled cluster energy */
80  double t1diag; /* Standard open- or closed-shell T1 diagnostic */
81  double d1diag; /* Janssen and Nielsen's D1 Diagnostic */
82  double ***C; /* Virtual orbital transformation matrix (for AO-basis B terms) */
83  double ***Ca; /* UHF alpha virtual orbital transformation matrix (for AO-basis B terms) */
84  double ***Cb; /* UHF beta virtual orbital transformation matrix (for AO-basis B terms) */
85 };
86 
87 }} // namespace psi::cceom
int * uoccpi
Definition: cceom/MOInfo.h:49
int nso
Definition: cceom/MOInfo.h:42
int * clsdpi
Definition: cceom/MOInfo.h:47
int * avirtpi
Definition: cceom/MOInfo.h:59
double *** C
Definition: cceom/MOInfo.h:82
int * occpi
Definition: cceom/MOInfo.h:55
int * vir_off
Definition: cceom/MOInfo.h:72
int * bvirtpi
Definition: cceom/MOInfo.h:60
double *** Cb
Definition: cceom/MOInfo.h:84
int * boccpi
Definition: cceom/MOInfo.h:57
Definition: cceom/MOInfo.h:39
int sym
Definition: cceom/MOInfo.h:68
double eref
Definition: cceom/MOInfo.h:78
int * bvir_sym
Definition: cceom/MOInfo.h:66
int nvirt
Definition: cceom/MOInfo.h:52
int * aocc_off
Definition: cceom/MOInfo.h:70
char ** irr_labs_lowercase
Definition: cceom/MOInfo.h:54
int * bocc_off
Definition: cceom/MOInfo.h:71
int * virtpi
Definition: cceom/MOInfo.h:58
int * bvir_off
Definition: cceom/MOInfo.h:74
int * frdocc
Definition: cceom/MOInfo.h:50
int * aocc_sym
Definition: cceom/MOInfo.h:62
int nirreps
Definition: cceom/MOInfo.h:40
double t1diag
Definition: cceom/MOInfo.h:80
double enuc
Definition: cceom/MOInfo.h:76
int * aoccpi
Definition: cceom/MOInfo.h:56
double conv
Definition: cceom/MOInfo.h:75
int * occ_off
Definition: cceom/MOInfo.h:69
int * sosym
Definition: cceom/MOInfo.h:45
double escf
Definition: cceom/MOInfo.h:77
std::vector< std::string > irr_labs
Definition: cceom/MOInfo.h:53
double ecc
Definition: cceom/MOInfo.h:79
int * sopi
Definition: cceom/MOInfo.h:44
int * avir_sym
Definition: cceom/MOInfo.h:65
int nmo
Definition: cceom/MOInfo.h:41
int * bocc_sym
Definition: cceom/MOInfo.h:63
int * fruocc
Definition: cceom/MOInfo.h:51
int * avir_off
Definition: cceom/MOInfo.h:73
int * occ_sym
Definition: cceom/MOInfo.h:61
double *** Ca
Definition: cceom/MOInfo.h:83
int iopen
Definition: cceom/MOInfo.h:43
int iter
Definition: cceom/MOInfo.h:67
int * vir_sym
Definition: cceom/MOInfo.h:64
double d1diag
Definition: cceom/MOInfo.h:81
PsiReturnType cceom(SharedWavefunction, Options &)
int * openpi
Definition: cceom/MOInfo.h:48
int * orbspi
Definition: cceom/MOInfo.h:46