MPQC 2.3.1
|
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