- Main Page
- Related Pages
- Classes
- Files

# psifiles.h

    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 /* new libpsio checkpoint file number */
    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   /* Until we have flexible PSIF_CHKPT this will store previous calculation info */
    00017 #define PSIF_CIVECT         43   /* CI vector from DETCI along with string and determinant info */
    00018
    00019 #define PSIF_AO_DGDBX       44   /* B-field derivative AO integrals over GIAO Gaussians -- only bra-ket
    00020                                     permutational symmetry holds */
    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   /* PSIF_AO_OPDM also contains AO Lagrangian */
    00035 #define PSIF_AO_TPDM        77
    00036
    00037 /*
    00038 ** MO Hessian File (also contains specialized integral and Fock lists.
    00039 ** See programs STABLE and CPHF for more info.
    00040 ** -TDC, 7/00
    00041 */
    00042 #define PSIF_MO_HESS        78
    00043 #define PSIF_CPHF           78
    00044
    00045 /*
    00046 ** Additions for UHF-based transformations.
    00047 ** -TDC, 6/01
    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   /* AA UHF twopdm presort file */
    00056 #define PSIF_BB_PRESORT     88   /* BB UHF twopdm presort file */
    00057 #define PSIF_AB_PRESORT     89   /* AB UHF twopdm presort file */
    00058
    00059 /* All of these one-electron quantities have been moved into PSIF_OEI
    00060    Most integrals are real Hermitian hence only lower triangle of the matrix is written out */
    00061 /* These macros give libpsio TOC strings for easy identification.     */
    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"    /* Electric quadrupole moment integrals */
    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 /* These integrals are anti-Hermitian -- upper triangle has sign opposite of that of the lower triangle */
    00080 #define PSIF_AO_NablaX      "AO-basis Nabla-X Ints" /* integrals of nabla operator */
    00081 #define PSIF_AO_NablaY      "AO-basis Nabla-Y Ints"
    00082 #define PSIF_AO_NablaZ      "AO-basis Nabla-Z Ints"
    00083
    00084 /* These integrals are pure imaginary Hermitian. We write the full matrix of the imaginary part of these
    00085 integrals out (i.e. multiply by i=sqrt(-1) to get the integrals) */
    00086 #define PSIF_AO_LX          "AO-basis LX Ints"      /* integrals of angular momentum operator */
    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"      /* Overlap derivative integrals WRT B field */
    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"      /* One-electron derivative integrals WRT B field */
    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"  /* One-electron derivative integrals WRT E and B fields */
    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"      /* Fock operator derivative integrals WRT B field */
    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 /* More macros */
    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 /* PSI return codes --- for new PSI driver           */
    00123 #define PSI_RETURN_SUCCESS      0
    00124 #define PSI_RETURN_FAILURE      1
    00125 #define PSI_RETURN_ENDLOOP      2
    00126
    00127 #endif
    00128