Psi4
ccdensity/MOInfo.h
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28 
34 #include <string>
35 #include <vector>
36 
37 namespace psi {
38 namespace ccdensity {
39 
40 struct MOInfo {
41  int nirreps; /* no. of irreducible representations */
42  int nmo; /* no. of molecular orbitals */
43  int nso; /* no. of symmetry orbitals */
44  int nactive; /* no. of active orbitals */
45  int *orbspi; /* no. of MOs per irrep */
46  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
47  int *openpi; /* no. of open-shells per irrep */
48  int *uoccpi; /* no. of unoccupied orbitals per irrep excl. fruocc */
49  int *frdocc; /* no. of frozen core orbitals per irrep */
50  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
51  std::vector<std::string> labels; /* irrep labels */
52  int nfzc; /* total no. of frozen core orbitals */
53  int nfzv; /* total no. of frozen virtual orbitals */
54  int nclsd; /* total no. of closd shells excl. frdocc */
55  int nopen; /* total no. of open shells */
56  int nuocc; /* total no. of unoccupied shells excl. fruocc */
57  int *occ_sym; /* active occupied index symmetry */
58  int *aocc_sym; /* alpha active occupied index symmetry */
59  int *bocc_sym; /* beta active occupied index symmetry */
60  int *vir_sym; /* active virtual index symmetry */
61  int *avir_sym; /* alpha active virtual index symmetry */
62  int *bvir_sym; /* beta active virtual index symmetry */
63  int sym; /* symmetry of converged CCSD state */
64  int *occpi; /* no. of active occ. orbs. (incl. open) per irrep */
65  int *aoccpi; /* no. of alpha active occ. orbs. (incl. open) per irrep */
66  int *boccpi; /* no. of beta active occ. orbs. (incl. open) per irrep */
67  int *virtpi; /* no. of active virt. orbs. (incl. open) per irrep */
68  int *avirtpi; /* no. of alpha active virt. orbs. (incl. open) per irrep */
69  int *bvirtpi; /* no. of beta active virt. orbs. (incl. open) per irrep */
70  int *occ_off; /* occupied orbital offsets within each irrep */
71  int *aocc_off; /* alpha occupied orbital offsets within each irrep */
72  int *bocc_off; /* beta occupied orbital offsets within each irrep */
73  int *vir_off; /* virtual orbital offsets within each irrep */
74  int *avir_off; /* alpha virtual orbital offsets within each irrep */
75  int *bvir_off; /* beta virtual orbital offsets within each irrep */
76  int *cc_occ; /* QT->CC active occupied reordering array */
77  int *cc_aocc; /* QT->CC alpha active occupied reordering array */
78  int *cc_bocc; /* QT->CC beta active occupied reordering array */
79  int *cc_vir; /* QT->CC active virtiual reordering array */
80  int *cc_avir; /* QT->CC alpha active virtiual reordering array */
81  int *cc_bvir; /* QT->CC beta active virtiual reordering array */
82  int *qt_occ; /* CC->QT active occupied reordering array */
83  int *qt_aocc; /* CC->QT alpha active occupied reordering array */
84  int *qt_bocc; /* CC->QT beta active occupied reordering array */
85  int *qt_vir; /* CC->QT active virtiual reordering array */
86  int *qt_avir; /* CC->QT alpha active virtiual reordering array */
87  int *qt_bvir; /* CC->QT beta active virtiual reordering array */
88  double enuc; /* Nuclear repulsion energy */
89  double escf; /* SCF energy from wfn */
90  double eref; /* Reference energy */
91  double ecc; /* CC energy (CC2, CCSD, or CC3) from ccenergy */
92  double et; /* (T) energy from cctriples */
93  double **opdm; /* Onepdm in the full (fzc+clsd+socc+uocc) space */
94  double **opdm_a; /* Alpha Onepdm in the full (fzc+clsd+socc+uocc) space */
95  double **opdm_b; /* Beta Onepdm in the full (fzc+clsd+socc+uocc) space */
96  double **I; /* Lagrangian matrix in the full space */
97  double **I_a; /* Alpha Lagrangian matrix in the full space */
98  double **I_b; /* Beta Lagrangian matrix in the full space */
99  double **ltd; /* <0|O|n> Left transition density */
100  double **ltd_a; /* <0|O|n> Left transition alpha density */
101  double **ltd_b; /* <0|O|n> Left transition beta density */
102  double **rtd; /* <n|O|0> Right transition density */
103  double **rtd_a; /* <n|O|0> Right transition alpha density */
104  double **rtd_b; /* <n|O|0> Right transition beta density */
105  int *pitzer2qt; /* Pitzer to QT re-ordering array */
106  int *qt2pitzer; /* QT to Pitzer re-ordering array */
107  double **scf_qt; /* SCF orbitals (QT ordering of MOs) */
108  double ***L;
109  double ***nabla;
110  double ***dip;
111 };
112 
113 } // namespace ccdensity
114 } // namespace psi
int * bocc_sym
Definition: ccdensity/MOInfo.h:59
int * orbspi
Definition: ccdensity/MOInfo.h:45
int * vir_off
Definition: ccdensity/MOInfo.h:73
int * avirtpi
Definition: ccdensity/MOInfo.h:68
int nfzc
Definition: ccdensity/MOInfo.h:52
int sym
Definition: ccdensity/MOInfo.h:63
double ** ltd
Definition: ccdensity/MOInfo.h:99
int * cc_occ
Definition: ccdensity/MOInfo.h:76
int * qt2pitzer
Definition: ccdensity/MOInfo.h:106
int * cc_avir
Definition: ccdensity/MOInfo.h:80
int * qt_vir
Definition: ccdensity/MOInfo.h:85
int * bvirtpi
Definition: ccdensity/MOInfo.h:69
int nmo
Definition: ccdensity/MOInfo.h:42
int * avir_sym
Definition: ccdensity/MOInfo.h:61
int * bvir_off
Definition: ccdensity/MOInfo.h:75
int * bocc_off
Definition: ccdensity/MOInfo.h:72
int * openpi
Definition: ccdensity/MOInfo.h:47
int nopen
Definition: ccdensity/MOInfo.h:55
double ** rtd
Definition: ccdensity/MOInfo.h:102
int * occpi
Definition: ccdensity/MOInfo.h:64
int * qt_occ
Definition: ccdensity/MOInfo.h:82
Definition: ccdensity/MOInfo.h:40
int * vir_sym
Definition: ccdensity/MOInfo.h:60
double ** I_b
Definition: ccdensity/MOInfo.h:98
int * avir_off
Definition: ccdensity/MOInfo.h:74
int * frdocc
Definition: ccdensity/MOInfo.h:49
double ** opdm
Definition: ccdensity/MOInfo.h:93
double enuc
Definition: ccdensity/MOInfo.h:88
int nfzv
Definition: ccdensity/MOInfo.h:53
double escf
Definition: ccdensity/MOInfo.h:89
double ** ltd_a
Definition: ccdensity/MOInfo.h:100
double ** scf_qt
Definition: ccdensity/MOInfo.h:107
double *** dip
Definition: ccdensity/MOInfo.h:110
int * clsdpi
Definition: ccdensity/MOInfo.h:46
int * qt_aocc
Definition: ccdensity/MOInfo.h:83
int * boccpi
Definition: ccdensity/MOInfo.h:66
int nuocc
Definition: ccdensity/MOInfo.h:56
double ** I
Definition: ccdensity/MOInfo.h:96
int nso
Definition: ccdensity/MOInfo.h:43
double ** I_a
Definition: ccdensity/MOInfo.h:97
int * virtpi
Definition: ccdensity/MOInfo.h:67
double ** ltd_b
Definition: ccdensity/MOInfo.h:101
double ** rtd_b
Definition: ccdensity/MOInfo.h:104
double ** opdm_a
Definition: ccdensity/MOInfo.h:94
int * cc_vir
Definition: ccdensity/MOInfo.h:79
int * aoccpi
Definition: ccdensity/MOInfo.h:65
double *** L
Definition: ccdensity/MOInfo.h:108
int nactive
Definition: ccdensity/MOInfo.h:44
int * cc_bocc
Definition: ccdensity/MOInfo.h:78
int * cc_aocc
Definition: ccdensity/MOInfo.h:77
int * bvir_sym
Definition: ccdensity/MOInfo.h:62
int * qt_bvir
Definition: ccdensity/MOInfo.h:87
int * cc_bvir
Definition: ccdensity/MOInfo.h:81
double eref
Definition: ccdensity/MOInfo.h:90
int * qt_bocc
Definition: ccdensity/MOInfo.h:84
std::vector< std::string > labels
Definition: ccdensity/MOInfo.h:51
int * uoccpi
Definition: ccdensity/MOInfo.h:48
double ** opdm_b
Definition: ccdensity/MOInfo.h:95
int * aocc_off
Definition: ccdensity/MOInfo.h:71
int * pitzer2qt
Definition: ccdensity/MOInfo.h:105
double ecc
Definition: ccdensity/MOInfo.h:91
int * occ_sym
Definition: ccdensity/MOInfo.h:57
double et
Definition: ccdensity/MOInfo.h:92
int * occ_off
Definition: ccdensity/MOInfo.h:70
int nclsd
Definition: ccdensity/MOInfo.h:54
double *** nabla
Definition: ccdensity/MOInfo.h:109
int * qt_avir
Definition: ccdensity/MOInfo.h:86
PsiReturnType ccdensity(SharedWavefunction, Options &)
double ** rtd_a
Definition: ccdensity/MOInfo.h:103
int * fruocc
Definition: ccdensity/MOInfo.h:50
int nirreps
Definition: ccdensity/MOInfo.h:41
int * aocc_sym
Definition: ccdensity/MOInfo.h:58