Psi4
ccenergy/MOInfo.h
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28 
34 #ifndef _psi_src_bin_ccenergy_moinfo_h
35 #define _psi_src_bin_ccenergy_moinfo_h
36 
37 namespace psi { namespace ccenergy {
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 nao; /* no. of atomic orbitals */
44  int *sopi; /* no. of SOs per irrep (only used in AO-based algorithm) */
45  int *sosym; /* SO symmetry (Pitzer) */
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 virtual orbitals */
53  char **labels; /* irrep labels */
54  int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
55  int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
56  int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
57  int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
58  int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
59  int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
60  int *occ_sym; /* relative occupied index symmetry */
61  int *aocc_sym; /* relative alpha occupied index symmetry */
62  int *bocc_sym; /* relative beta occupied index symmetry */
63  int *vir_sym; /* relative virtual index symmetry */
64  int *avir_sym; /* relative alpha virtual index symmetry */
65  int *bvir_sym; /* relative beta virtual index symmetry */
66 
67  int *occ_off; /* occupied orbital offsets within each irrep */
68  int *aocc_off; /* alpha occupied orbital offsets within each irrep */
69  int *bocc_off; /* beta occupied orbital offsets within each irrep */
70  int *vir_off; /* virtual orbital offsets within each irrep */
71  int *avir_off; /* alpha virtual orbital offsets within each irrep */
72  int *bvir_off; /* beta virtual orbital offsets within each irrep */
73  int *cc_occ; /* QT->CC active occupied reordering array */
74  int *cc_aocc; /* QT->CC alpha active occupied reordering array */
75  int *cc_bocc; /* QT->CC beta active occupied reordering array */
76  int *cc_vir; /* QT->CC active virtiual reordering array */
77  int *cc_avir; /* QT->CC alpha active virtiual reordering array */
78  int *cc_bvir; /* QT->CC beta active virtiual reordering array */
79  int *qt_occ; /* CC->QT active occupied reordering array */
80  int *qt_aocc; /* CC->QT alpha active occupied reordering array */
81  int *qt_bocc; /* CC->QT beta active occupied reordering array */
82  int *qt_vir; /* CC->QT active virtiual reordering array */
83  int *qt_avir; /* CC->QT alpha active virtiual reordering array */
84  int *qt_bvir; /* CC->QT beta active virtiual reordering array */
85 
86  int *pitzer2qt; /* Pitzer -> QT translation array */
87  int *qt2pitzer; /* QT -> Pitzer translation array */
88 
89  int *pitzer2qt_a; /* Pitzer -> QT translation array for alpha orbitals */
90  int *qt2pitzer_a; /* QT -> Pitzer translation array for alpha orbitals */
91  int *pitzer2qt_b; /* Pitzer -> QT translation array for beta orbitals */
92  int *qt2pitzer_b; /* QT -> Pitzer translation array for beta orbitals */
93 
94  int iter; /* Current CCSD iteration */
95  double conv; /* Current convergence level */
96  double enuc; /* Nuclear repulsion energy */
97  double emp2; /* MP2 energy */
98  double emp2_ss; /* Same-spin MP2 correlation energy*/
99  double emp2_os; /* Opposite-spin MP2 correlation energy*/
100  double escf; /* SCF energy (from wfn) */
101  double eref; /* Reference energy (file100) */
102  double ecc; /* Current coupled cluster correlation energy */
103  double ecc_ss; /* Same-spin coupled cluster correlation energy*/
104  double ecc_os; /* Opposite-spin coupled cluster energy*/
105  double t1diag; /* Standard open- or closed-shell T1 diagnostic */
106  double d1diag; /* Janssen and Nielsen's D1 Diagnostic */
107  double new_d1diag; /* Lee's modified D1 Diagnostic */
108  double d2diag; /* Nielsen and Janssen's D2 Diagnostic */
109  double ***Cv; /* Virtual orbital transformation matrix (for AO-basis B terms) */
110  double ***Cav; /* UHF alpha virtual orbital transformation matrix (for AO-basis B terms) */
111  double ***Cbv; /* UHF beta virtual orbital transformation matrix (for AO-basis B terms) */
112  double ***Co; /* Occupied orbital transformation matrix (for AO-basis B terms) */
113  double ***Cao; /* UHF alpha occupied orbital transformation matrix (for AO-basis B terms) */
114  double ***Cbo; /* UHF beta occupied orbital transformation matrix (for AO-basis B terms) */
115 };
116 
117 }} // namespace psi::ccenergy
118 
119 #endif // _psi_src_bin_ccenergy_moinfo_h
int * qt_bvir
Definition: ccenergy/MOInfo.h:84
double emp2_ss
Definition: ccenergy/MOInfo.h:98
int * vir_off
Definition: ccenergy/MOInfo.h:70
double conv
Definition: ccenergy/MOInfo.h:95
int * aocc_sym
Definition: ccenergy/MOInfo.h:61
int * avirtpi
Definition: ccenergy/MOInfo.h:58
double *** Cav
Definition: ccenergy/MOInfo.h:110
int nirreps
Definition: ccenergy/MOInfo.h:40
double emp2_os
Definition: ccenergy/MOInfo.h:99
int * orbspi
Definition: ccenergy/MOInfo.h:46
int * cc_occ
Definition: ccenergy/MOInfo.h:73
int * bvir_off
Definition: ccenergy/MOInfo.h:72
int * bocc_off
Definition: ccenergy/MOInfo.h:69
int * pitzer2qt_b
Definition: ccenergy/MOInfo.h:91
int * cc_aocc
Definition: ccenergy/MOInfo.h:74
int iter
Definition: ccenergy/MOInfo.h:94
int * pitzer2qt
Definition: ccenergy/MOInfo.h:86
int * fruocc
Definition: ccenergy/MOInfo.h:51
int nmo
Definition: ccenergy/MOInfo.h:41
int * bvirtpi
Definition: ccenergy/MOInfo.h:59
int * vir_sym
Definition: ccenergy/MOInfo.h:63
double *** Co
Definition: ccenergy/MOInfo.h:112
double d1diag
Definition: ccenergy/MOInfo.h:106
int * qt2pitzer
Definition: ccenergy/MOInfo.h:87
int * sosym
Definition: ccenergy/MOInfo.h:45
int * cc_bvir
Definition: ccenergy/MOInfo.h:78
int * clsdpi
Definition: ccenergy/MOInfo.h:47
double *** Cv
Definition: ccenergy/MOInfo.h:109
int * uoccpi
Definition: ccenergy/MOInfo.h:49
double new_d1diag
Definition: ccenergy/MOInfo.h:107
int * qt_avir
Definition: ccenergy/MOInfo.h:83
int * avir_off
Definition: ccenergy/MOInfo.h:71
int * boccpi
Definition: ccenergy/MOInfo.h:56
int * occ_sym
Definition: ccenergy/MOInfo.h:60
double eref
Definition: ccenergy/MOInfo.h:101
int * qt_aocc
Definition: ccenergy/MOInfo.h:80
int * cc_vir
Definition: ccenergy/MOInfo.h:76
Definition: ccenergy/MOInfo.h:39
double *** Cbv
Definition: ccenergy/MOInfo.h:111
char ** labels
Definition: ccenergy/MOInfo.h:53
int * pitzer2qt_a
Definition: ccenergy/MOInfo.h:89
int * qt2pitzer_b
Definition: ccenergy/MOInfo.h:92
double ecc_os
Definition: ccenergy/MOInfo.h:104
int * occ_off
Definition: ccenergy/MOInfo.h:67
int * qt_vir
Definition: ccenergy/MOInfo.h:82
int * cc_bocc
Definition: ccenergy/MOInfo.h:75
double ecc
Definition: ccenergy/MOInfo.h:102
int * cc_avir
Definition: ccenergy/MOInfo.h:77
int * qt_occ
Definition: ccenergy/MOInfo.h:79
int nso
Definition: ccenergy/MOInfo.h:42
int nao
Definition: ccenergy/MOInfo.h:43
int * occpi
Definition: ccenergy/MOInfo.h:54
int * aocc_off
Definition: ccenergy/MOInfo.h:68
double escf
Definition: ccenergy/MOInfo.h:100
double *** Cbo
Definition: ccenergy/MOInfo.h:114
int * qt_bocc
Definition: ccenergy/MOInfo.h:81
double ecc_ss
Definition: ccenergy/MOInfo.h:103
int * openpi
Definition: ccenergy/MOInfo.h:48
int * bvir_sym
Definition: ccenergy/MOInfo.h:65
double emp2
Definition: ccenergy/MOInfo.h:97
int * bocc_sym
Definition: ccenergy/MOInfo.h:62
int * frdocc
Definition: ccenergy/MOInfo.h:50
int nvirt
Definition: ccenergy/MOInfo.h:52
double enuc
Definition: ccenergy/MOInfo.h:96
double d2diag
Definition: ccenergy/MOInfo.h:108
int * virtpi
Definition: ccenergy/MOInfo.h:57
int * aoccpi
Definition: ccenergy/MOInfo.h:55
int * avir_sym
Definition: ccenergy/MOInfo.h:64
double t1diag
Definition: ccenergy/MOInfo.h:105
int * qt2pitzer_a
Definition: ccenergy/MOInfo.h:90
int * sopi
Definition: ccenergy/MOInfo.h:44
double *** Cao
Definition: ccenergy/MOInfo.h:113