Psi4
cclambda/MOInfo.h
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28 
34 #include <string>
35 #include <vector>
36 
37 namespace psi {
38 namespace cclambda {
39 
40 struct MOInfo {
41  int nirreps; /* no. of irreducible representations */
42  int nmo; /* no. of molecular orbitals */
43  int nso;
44  int nao;
45  int *sopi; /* no. of SOs per irrep */
46  int *sosym; /* SO symmetry (Pitzer) */
47  int *orbspi; /* no. of MOs per irrep */
48  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
49  int *openpi; /* no. of open-shells per irrep */
50  int *uoccpi; /* no. of unoccupied orbitals per irrep excl. fruocc */
51  int *frdocc; /* no. of frozen core orbitals per irrep */
52  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
53  int nvirt; /* total no. of (active) virtual orbitals */
54  std::vector<std::string> labels; /* 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 *occ_off; /* occupied orbital offsets within each irrep */
68  int *aocc_off; /* occupied alpha orbital offsets within each irrep */
69  int *bocc_off; /* occupied beta orbital offsets within each irrep */
70  int *vir_off; /* virtual orbital offsets within each irrep */
71  int *avir_off; /* virtual alpha orbital offsets within each irrep */
72  int *bvir_off; /* virtual beta orbital offsets within each irrep */
73  int iter; /* Current lambda iteration */
74  int sym; /* symmetry of converged CCSD state */
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; /* CC energy from ccenergy */
80  double lcc; /* Current lambda pseudoenergy */
81  double ***C; /* virtual orbital transformation matr5ix (for AO-basis B terms) */
82  double ***Ca; /* UHF alpha virtual orbital transformation matr5ix (for AO-basis B terms) */
83  double ***Cb; /* UHF beta virtual orbital transformation matr5ix (for AO-basis B terms) */
84 };
85 
86 } // namespace cclambda
87 } // namespace psi
int * frdocc
Definition: cclambda/MOInfo.h:51
int * avirtpi
Definition: cclambda/MOInfo.h:59
int nirreps
Definition: cclambda/MOInfo.h:41
int * avir_off
Definition: cclambda/MOInfo.h:71
int * orbspi
Definition: cclambda/MOInfo.h:47
double *** Cb
Definition: cclambda/MOInfo.h:83
int * bocc_sym
Definition: cclambda/MOInfo.h:63
int * vir_sym
Definition: cclambda/MOInfo.h:64
double lcc
Definition: cclambda/MOInfo.h:80
int * bocc_off
Definition: cclambda/MOInfo.h:69
int * uoccpi
Definition: cclambda/MOInfo.h:50
int * bvir_off
Definition: cclambda/MOInfo.h:72
int * aocc_sym
Definition: cclambda/MOInfo.h:62
std::vector< std::string > labels
Definition: cclambda/MOInfo.h:54
int * occ_off
Definition: cclambda/MOInfo.h:67
int * clsdpi
Definition: cclambda/MOInfo.h:48
double ecc
Definition: cclambda/MOInfo.h:79
int nso
Definition: cclambda/MOInfo.h:43
int * virtpi
Definition: cclambda/MOInfo.h:58
int * aoccpi
Definition: cclambda/MOInfo.h:56
int * bvir_sym
Definition: cclambda/MOInfo.h:66
int * occ_sym
Definition: cclambda/MOInfo.h:61
int * openpi
Definition: cclambda/MOInfo.h:49
int sym
Definition: cclambda/MOInfo.h:74
int * boccpi
Definition: cclambda/MOInfo.h:57
int * aocc_off
Definition: cclambda/MOInfo.h:68
int * sosym
Definition: cclambda/MOInfo.h:46
double eref
Definition: cclambda/MOInfo.h:78
double *** Ca
Definition: cclambda/MOInfo.h:82
int * sopi
Definition: cclambda/MOInfo.h:45
int * vir_off
Definition: cclambda/MOInfo.h:70
double conv
Definition: cclambda/MOInfo.h:75
Definition: cclambda/MOInfo.h:40
double enuc
Definition: cclambda/MOInfo.h:76
int * fruocc
Definition: cclambda/MOInfo.h:52
double escf
Definition: cclambda/MOInfo.h:77
PsiReturnType cclambda(SharedWavefunction, Options &)
int iter
Definition: cclambda/MOInfo.h:73
int * bvirtpi
Definition: cclambda/MOInfo.h:60
double *** C
Definition: cclambda/MOInfo.h:81
int nao
Definition: cclambda/MOInfo.h:44
int * avir_sym
Definition: cclambda/MOInfo.h:65
int nmo
Definition: cclambda/MOInfo.h:42
int nvirt
Definition: cclambda/MOInfo.h:53
int * occpi
Definition: cclambda/MOInfo.h:55