Psi4
cclambda/MOInfo.h
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28 
29 #ifndef CCLAMBDA_MOINFO_H
30 #define CCLAMBDA_MOINFO_H
31 
37 #include <string>
38 #include <vector>
39 
40 namespace psi {
41 namespace cclambda {
42 
43 struct MOInfo {
44  int nirreps; /* no. of irreducible representations */
45  int nmo; /* no. of molecular orbitals */
46  int nso;
47  int nao;
48  int *sopi; /* no. of SOs per irrep */
49  int *sosym; /* SO symmetry (Pitzer) */
50  int *orbspi; /* no. of MOs per irrep */
51  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
52  int *openpi; /* no. of open-shells per irrep */
53  int *uoccpi; /* no. of unoccupied orbitals per irrep excl. fruocc */
54  int *frdocc; /* no. of frozen core orbitals per irrep */
55  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
56  int nvirt; /* total no. of (active) virtual orbitals */
57  std::vector<std::string> labels; /* irrep labels */
58  int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
59  int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
60  int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
61  int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
62  int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
63  int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
64  int *occ_sym; /* relative occupied index symmetry */
65  int *aocc_sym; /* relative alpha occupied index symmetry */
66  int *bocc_sym; /* relative beta occupied index symmetry */
67  int *vir_sym; /* relative virtual index symmetry */
68  int *avir_sym; /* relative alpha virtual index symmetry */
69  int *bvir_sym; /* relative beta virtual index symmetry */
70  int *occ_off; /* occupied orbital offsets within each irrep */
71  int *aocc_off; /* occupied alpha orbital offsets within each irrep */
72  int *bocc_off; /* occupied beta orbital offsets within each irrep */
73  int *vir_off; /* virtual orbital offsets within each irrep */
74  int *avir_off; /* virtual alpha orbital offsets within each irrep */
75  int *bvir_off; /* virtual beta orbital offsets within each irrep */
76  int iter; /* Current lambda iteration */
77  int sym; /* symmetry of converged CCSD state */
78  double conv; /* Current convergence level */
79  double enuc; /* Nuclear repulsion energy */
80  double escf; /* SCF energy from wfn */
81  double eref; /* Reference energy (file100) */
82  double ecc; /* CC energy from ccenergy */
83  double lcc; /* Current lambda pseudoenergy */
84  double ***C; /* virtual orbital transformation matr5ix (for AO-basis B terms) */
85  double ***Ca; /* UHF alpha virtual orbital transformation matr5ix (for AO-basis B terms) */
86  double ***Cb; /* UHF beta virtual orbital transformation matr5ix (for AO-basis B terms) */
87 };
88 
89 } // namespace cclambda
90 } // namespace psi
91 
92 #endif
int * frdocc
Definition: cclambda/MOInfo.h:54
int * avirtpi
Definition: cclambda/MOInfo.h:62
int nirreps
Definition: cclambda/MOInfo.h:44
int * avir_off
Definition: cclambda/MOInfo.h:74
int * orbspi
Definition: cclambda/MOInfo.h:50
double *** Cb
Definition: cclambda/MOInfo.h:86
int * bocc_sym
Definition: cclambda/MOInfo.h:66
int * vir_sym
Definition: cclambda/MOInfo.h:67
double lcc
Definition: cclambda/MOInfo.h:83
int * bocc_off
Definition: cclambda/MOInfo.h:72
int * uoccpi
Definition: cclambda/MOInfo.h:53
int * bvir_off
Definition: cclambda/MOInfo.h:75
int * aocc_sym
Definition: cclambda/MOInfo.h:65
std::vector< std::string > labels
Definition: cclambda/MOInfo.h:57
int * occ_off
Definition: cclambda/MOInfo.h:70
int * clsdpi
Definition: cclambda/MOInfo.h:51
double ecc
Definition: cclambda/MOInfo.h:82
int nso
Definition: cclambda/MOInfo.h:46
int * virtpi
Definition: cclambda/MOInfo.h:61
int * aoccpi
Definition: cclambda/MOInfo.h:59
int * bvir_sym
Definition: cclambda/MOInfo.h:69
int * occ_sym
Definition: cclambda/MOInfo.h:64
int * openpi
Definition: cclambda/MOInfo.h:52
int sym
Definition: cclambda/MOInfo.h:77
int * boccpi
Definition: cclambda/MOInfo.h:60
int * aocc_off
Definition: cclambda/MOInfo.h:71
int * sosym
Definition: cclambda/MOInfo.h:49
double eref
Definition: cclambda/MOInfo.h:81
double *** Ca
Definition: cclambda/MOInfo.h:85
int * sopi
Definition: cclambda/MOInfo.h:48
int * vir_off
Definition: cclambda/MOInfo.h:73
double conv
Definition: cclambda/MOInfo.h:78
Definition: cclambda/MOInfo.h:43
double enuc
Definition: cclambda/MOInfo.h:79
int * fruocc
Definition: cclambda/MOInfo.h:55
double escf
Definition: cclambda/MOInfo.h:80
PsiReturnType cclambda(SharedWavefunction, Options &)
int iter
Definition: cclambda/MOInfo.h:76
int * bvirtpi
Definition: cclambda/MOInfo.h:63
double *** C
Definition: cclambda/MOInfo.h:84
int nao
Definition: cclambda/MOInfo.h:47
int * avir_sym
Definition: cclambda/MOInfo.h:68
int nmo
Definition: cclambda/MOInfo.h:45
int nvirt
Definition: cclambda/MOInfo.h:56
int * occpi
Definition: cclambda/MOInfo.h:58