00001 #ifndef util_class_psi3_libpsio_psifiles_h_
00002 #define util_class_psi3_libpsio_psifiles_h_
00003
00004 #define PSI_DEFAULT_FILE_PREFIX "psi"
00005
00006 #define PSIF_CHKPT 32
00007
00008 #define PSIF_OPTKING 1
00009 #define PSIF_DSCF 31
00010 #define PSIF_SO_TEI 33
00011 #define PSIF_OEI 35
00012 #define PSIF_SO_R12 38
00013 #define PSIF_SO_R12T1 39
00014 #define PSIF_DERINFO 40
00015 #define PSIF_SO_PRESORT 41
00016 #define PSIF_OLD_CHKPT 42
00017 #define PSIF_CIVECT 43
00018
00019 #define PSIF_AO_DGDBX 44
00020
00021 #define PSIF_AO_DGDBY 45
00022 #define PSIF_AO_DGDBZ 46
00023
00024 #define PSIF_MO_R12 79
00025 #define PSIF_MO_R12T1 80
00026
00027 #define PSIF_SO_PKSUPER1 92
00028 #define PSIF_SO_PKSUPER2 93
00029
00030 #define PSIF_MO_TEI 72
00031 #define PSIF_MO_OPDM 73
00032 #define PSIF_MO_TPDM 74
00033 #define PSIF_MO_LAG 75
00034 #define PSIF_AO_OPDM 76
00035 #define PSIF_AO_TPDM 77
00036
00037
00038
00039
00040
00041
00042 #define PSIF_MO_HESS 78
00043 #define PSIF_CPHF 78
00044
00045
00046
00047
00048
00049 #define PSIF_MO_AA_TEI 81
00050 #define PSIF_MO_BB_TEI 82
00051 #define PSIF_MO_AB_TEI 83
00052 #define PSIF_MO_AA_TPDM 84
00053 #define PSIF_MO_BB_TPDM 85
00054 #define PSIF_MO_AB_TPDM 86
00055 #define PSIF_AA_PRESORT 87
00056 #define PSIF_BB_PRESORT 88
00057 #define PSIF_AB_PRESORT 89
00058
00059
00060
00061
00062 #define PSIF_SO_S "SO-basis Overlap Ints"
00063 #define PSIF_SO_T "SO-basis Kinetic Energy Ints"
00064 #define PSIF_SO_V "SO-basis Potential Energy Ints"
00065 #define PSIF_AO_S "AO-basis Overlap Ints"
00066 #define PSIF_AO_MX "AO-basis Mu-X Ints"
00067 #define PSIF_AO_MY "AO-basis Mu-Y Ints"
00068 #define PSIF_AO_MZ "AO-basis Mu-Z Ints"
00069 #define PSIF_MO_MX "MO-basis Mu-X Ints"
00070 #define PSIF_MO_MY "MO-basis Mu-Y Ints"
00071 #define PSIF_MO_MZ "MO-basis Mu-Z Ints"
00072 #define PSIF_AO_QXX "AO-basis Q-XX Ints"
00073 #define PSIF_AO_QXY "AO-basis Q-XY Ints"
00074 #define PSIF_AO_QXZ "AO-basis Q-XZ Ints"
00075 #define PSIF_AO_QYY "AO-basis Q-YY Ints"
00076 #define PSIF_AO_QYZ "AO-basis Q-YZ Ints"
00077 #define PSIF_AO_QZZ "AO-basis Q-ZZ Ints"
00078
00079
00080 #define PSIF_AO_NablaX "AO-basis Nabla-X Ints"
00081 #define PSIF_AO_NablaY "AO-basis Nabla-Y Ints"
00082 #define PSIF_AO_NablaZ "AO-basis Nabla-Z Ints"
00083
00084
00085
00086 #define PSIF_AO_LX "AO-basis LX Ints"
00087 #define PSIF_AO_LY "AO-basis LY Ints"
00088 #define PSIF_AO_LZ "AO-basis LZ Ints"
00089 #define PSIF_AO_DSDB_X "AO-basis dS/dBx Ints"
00090 #define PSIF_AO_DSDB_Y "AO-basis dS/dBy Ints"
00091 #define PSIF_AO_DSDB_Z "AO-basis dS/dBz Ints"
00092 #define PSIF_AO_DHDB_X "AO-basis dh/dBx Ints"
00093 #define PSIF_AO_DHDB_Y "AO-basis dh/dBy Ints"
00094 #define PSIF_AO_DHDB_Z "AO-basis dh/dBz Ints"
00095 #define PSIF_AO_D2HDBDE_XX "AO-basis d2h/dBxdEx Ints"
00096 #define PSIF_AO_D2HDBDE_XY "AO-basis d2h/dBxdEy Ints"
00097 #define PSIF_AO_D2HDBDE_XZ "AO-basis d2h/dBxdEz Ints"
00098 #define PSIF_AO_D2HDBDE_YX "AO-basis d2h/dBydEx Ints"
00099 #define PSIF_AO_D2HDBDE_YY "AO-basis d2h/dBydEy Ints"
00100 #define PSIF_AO_D2HDBDE_YZ "AO-basis d2h/dBydEz Ints"
00101 #define PSIF_AO_D2HDBDE_ZX "AO-basis d2h/dBzdEx Ints"
00102 #define PSIF_AO_D2HDBDE_ZY "AO-basis d2h/dBzdEy Ints"
00103 #define PSIF_AO_D2HDBDE_ZZ "AO-basis d2h/dBzdEz Ints"
00104 #define PSIF_MO_DFDB_X "AO-basis dF/dBx Ints"
00105 #define PSIF_MO_DFDB_Y "AO-basis dF/dBy Ints"
00106 #define PSIF_MO_DFDB_Z "AO-basis dF/dBz Ints"
00107
00108 #define PSIF_MO_OEI "MO-basis One-electron Ints"
00109 #define PSIF_MO_A_OEI "MO-basis Alpha One-electron Ints"
00110 #define PSIF_MO_B_OEI "MO-basis Beta One-electron Ints"
00111 #define PSIF_MO_FZC "MO-basis Frozen-Core Operator"
00112 #define PSIF_MO_A_FZC "MO-basis Alpha Frozen-Core Oper"
00113 #define PSIF_MO_B_FZC "MO-basis Beta Frozen-Core Oper"
00114
00115
00116 #define PSIF_AO_OPDM_TRIANG "AO-basis OPDM triang"
00117 #define PSIF_AO_LAG_TRIANG "AO-basis Lagrangian triang"
00118 #define PSIF_AO_OPDM_SQUARE "AO-basis OPDM square"
00119 #define PSIF_SO_OPDM "SO-basis OPDM"
00120 #define PSIF_SO_OPDM_TRIANG "SO-basis triang"
00121
00122
00123 #define PSI_RETURN_SUCCESS 0
00124 #define PSI_RETURN_FAILURE 1
00125 #define PSI_RETURN_ENDLOOP 2
00126
00127 #endif
00128