1#ifndef util_class_psi3_libpsio_psifiles_h_
2#define util_class_psi3_libpsio_psifiles_h_
4#define PSI_DEFAULT_FILE_PREFIX "psi"
13#define PSIF_SO_R12T1 39
14#define PSIF_DERINFO 40
15#define PSIF_SO_PRESORT 41
16#define PSIF_OLD_CHKPT 42
19#define PSIF_AO_DGDBX 44
21#define PSIF_AO_DGDBY 45
22#define PSIF_AO_DGDBZ 46
25#define PSIF_MO_R12T1 80
27#define PSIF_SO_PKSUPER1 92
28#define PSIF_SO_PKSUPER2 93
31#define PSIF_MO_OPDM 73
32#define PSIF_MO_TPDM 74
34#define PSIF_AO_OPDM 76
35#define PSIF_AO_TPDM 77
42#define PSIF_MO_HESS 78
49#define PSIF_MO_AA_TEI 81
50#define PSIF_MO_BB_TEI 82
51#define PSIF_MO_AB_TEI 83
52#define PSIF_MO_AA_TPDM 84
53#define PSIF_MO_BB_TPDM 85
54#define PSIF_MO_AB_TPDM 86
55#define PSIF_AA_PRESORT 87
56#define PSIF_BB_PRESORT 88
57#define PSIF_AB_PRESORT 89
62#define PSIF_SO_S "SO-basis Overlap Ints"
63#define PSIF_SO_T "SO-basis Kinetic Energy Ints"
64#define PSIF_SO_V "SO-basis Potential Energy Ints"
65#define PSIF_AO_S "AO-basis Overlap Ints"
66#define PSIF_AO_MX "AO-basis Mu-X Ints"
67#define PSIF_AO_MY "AO-basis Mu-Y Ints"
68#define PSIF_AO_MZ "AO-basis Mu-Z Ints"
69#define PSIF_MO_MX "MO-basis Mu-X Ints"
70#define PSIF_MO_MY "MO-basis Mu-Y Ints"
71#define PSIF_MO_MZ "MO-basis Mu-Z Ints"
72#define PSIF_AO_QXX "AO-basis Q-XX Ints"
73#define PSIF_AO_QXY "AO-basis Q-XY Ints"
74#define PSIF_AO_QXZ "AO-basis Q-XZ Ints"
75#define PSIF_AO_QYY "AO-basis Q-YY Ints"
76#define PSIF_AO_QYZ "AO-basis Q-YZ Ints"
77#define PSIF_AO_QZZ "AO-basis Q-ZZ Ints"
80#define PSIF_AO_NablaX "AO-basis Nabla-X Ints"
81#define PSIF_AO_NablaY "AO-basis Nabla-Y Ints"
82#define PSIF_AO_NablaZ "AO-basis Nabla-Z Ints"
86#define PSIF_AO_LX "AO-basis LX Ints"
87#define PSIF_AO_LY "AO-basis LY Ints"
88#define PSIF_AO_LZ "AO-basis LZ Ints"
89#define PSIF_AO_DSDB_X "AO-basis dS/dBx Ints"
90#define PSIF_AO_DSDB_Y "AO-basis dS/dBy Ints"
91#define PSIF_AO_DSDB_Z "AO-basis dS/dBz Ints"
92#define PSIF_AO_DHDB_X "AO-basis dh/dBx Ints"
93#define PSIF_AO_DHDB_Y "AO-basis dh/dBy Ints"
94#define PSIF_AO_DHDB_Z "AO-basis dh/dBz Ints"
95#define PSIF_AO_D2HDBDE_XX "AO-basis d2h/dBxdEx Ints"
96#define PSIF_AO_D2HDBDE_XY "AO-basis d2h/dBxdEy Ints"
97#define PSIF_AO_D2HDBDE_XZ "AO-basis d2h/dBxdEz Ints"
98#define PSIF_AO_D2HDBDE_YX "AO-basis d2h/dBydEx Ints"
99#define PSIF_AO_D2HDBDE_YY "AO-basis d2h/dBydEy Ints"
100#define PSIF_AO_D2HDBDE_YZ "AO-basis d2h/dBydEz Ints"
101#define PSIF_AO_D2HDBDE_ZX "AO-basis d2h/dBzdEx Ints"
102#define PSIF_AO_D2HDBDE_ZY "AO-basis d2h/dBzdEy Ints"
103#define PSIF_AO_D2HDBDE_ZZ "AO-basis d2h/dBzdEz Ints"
104#define PSIF_MO_DFDB_X "AO-basis dF/dBx Ints"
105#define PSIF_MO_DFDB_Y "AO-basis dF/dBy Ints"
106#define PSIF_MO_DFDB_Z "AO-basis dF/dBz Ints"
108#define PSIF_MO_OEI "MO-basis One-electron Ints"
109#define PSIF_MO_A_OEI "MO-basis Alpha One-electron Ints"
110#define PSIF_MO_B_OEI "MO-basis Beta One-electron Ints"
111#define PSIF_MO_FZC "MO-basis Frozen-Core Operator"
112#define PSIF_MO_A_FZC "MO-basis Alpha Frozen-Core Oper"
113#define PSIF_MO_B_FZC "MO-basis Beta Frozen-Core Oper"
116#define PSIF_AO_OPDM_TRIANG "AO-basis OPDM triang"
117#define PSIF_AO_LAG_TRIANG "AO-basis Lagrangian triang"
118#define PSIF_AO_OPDM_SQUARE "AO-basis OPDM square"
119#define PSIF_SO_OPDM "SO-basis OPDM"
120#define PSIF_SO_OPDM_TRIANG "SO-basis triang"
123#define PSI_RETURN_SUCCESS 0
124#define PSI_RETURN_FAILURE 1
125#define PSI_RETURN_ENDLOOP 2
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