1 #ifndef util_class_psi3_libpsio_psifiles_h_ 2 #define util_class_psi3_libpsio_psifiles_h_ 4 #define PSI_DEFAULT_FILE_PREFIX "psi" 10 #define PSIF_SO_TEI 33 12 #define PSIF_SO_R12 38 13 #define PSIF_SO_R12T1 39 14 #define PSIF_DERINFO 40 15 #define PSIF_SO_PRESORT 41 16 #define PSIF_OLD_CHKPT 42 17 #define PSIF_CIVECT 43 19 #define PSIF_AO_DGDBX 44 21 #define PSIF_AO_DGDBY 45 22 #define PSIF_AO_DGDBZ 46 24 #define PSIF_MO_R12 79 25 #define PSIF_MO_R12T1 80 27 #define PSIF_SO_PKSUPER1 92 28 #define PSIF_SO_PKSUPER2 93 30 #define PSIF_MO_TEI 72 31 #define PSIF_MO_OPDM 73 32 #define PSIF_MO_TPDM 74 33 #define PSIF_MO_LAG 75 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
Generated at Fri Feb 16 2018 01:48:56 for MPQC
2.3.1 using the documentation package Doxygen
1.8.14.