/usr/include/psifiles.h is in libpsi3-dev 3.4.0-6+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 | /*
** PSIFILES.H
**
** This header file contains the definitions of the numbers assigned
** to various binary files in PSI. This was created primarily to
** help avoid conflicts in the numbering of new PSI files in developmental
** programs but will grow to encompass some older binary files.
**
** This additional level of abstraction will aid in the maintenance of
** code. You are strongly encouraged to refer to files using these
** definitions rather than the actual numbers; the numbers may change
** in the future but the names will not.
**
** Created by C. David Sherrill on 29 April 1998
*/
#ifndef _psi_include_psifiles_h_
#define _psi_include_psifiles_h_
#define PSI_DEFAULT_FILE_PREFIX "psi"
#define PSIF_CHKPT 32 /* new libpsio checkpoint file number */
#define PSIF_OPTKING 1
#define PSIF_DSCF 31
#define PSIF_SO_TEI 33
#define PSIF_OEI 35
#define PSIF_SO_R12 38
#define PSIF_SO_R12T1 39
#define PSIF_DERINFO 40
#define PSIF_SO_PRESORT 41
#define PSIF_OLD_CHKPT 42 /* Until we have flexible PSIF_CHKPT this will store previous calculation info */
#define PSIF_CIVECT 43 /* CI vector from DETCI along with string and determinant info */
#define PSIF_AO_DGDBX 44 /* B-field derivative AO integrals over GIAO Gaussians -- only bra-ket
permutational symmetry holds */
#define PSIF_AO_DGDBY 45
#define PSIF_AO_DGDBZ 46
#define PSIF_DETCAS 60
#define PSIF_MO_TEI 72
#define PSIF_MO_OPDM 73
#define PSIF_MO_TPDM 74
#define PSIF_MO_LAG 75
#define PSIF_AO_OPDM 76 /* PSIF_AO_OPDM also contains AO Lagrangian */
#define PSIF_AO_TPDM 77
/*
** MO Hessian File (also contains specialized integral and Fock lists.
** See programs STABLE and CPHF for more info.
** -TDC, 7/00
*/
#define PSIF_MO_HESS 78
#define PSIF_CPHF 78
#define PSIF_MO_R12 79
#define PSIF_MO_R12T2 80
/*
** Additions for UHF-based transformations.
** -TDC, 6/01
*/
#define PSIF_MO_AA_TEI 81
#define PSIF_MO_BB_TEI 82
#define PSIF_MO_AB_TEI 83
#define PSIF_MO_AA_TPDM 84
#define PSIF_MO_BB_TPDM 85
#define PSIF_MO_AB_TPDM 86
#define PSIF_AA_PRESORT 87 /* AA UHF twopdm presort file */
#define PSIF_BB_PRESORT 88 /* BB UHF twopdm presort file */
#define PSIF_AB_PRESORT 89 /* AB UHF twopdm presort file */
/* Use for DBOC calculations */
#define PSIF_DBOC 90
#define PSIF_SO_PKSUPER1 92
#define PSIF_SO_PKSUPER2 93
#define PSIF_SO_D1OEI 200 /* Derivative OEIs are stored in file 199 */
#define PSIF_SO_D1ERI 200 /* Derivative ERIs are stored in files 200, 201, 202, etc. File 200 contains
integrals with respect to SALC derivative 0, etc. */
/* All of these one-electron quantities have been moved into PSIF_OEI
Most integrals are real Hermitian hence only lower triangle of the matrix is written out */
/* These macros give libpsio TOC strings for easy identification. */
#define PSIF_SO_S "SO-basis Overlap Ints"
#define PSIF_SO_T "SO-basis Kinetic Energy Ints"
#define PSIF_SO_V "SO-basis Potential Energy Ints"
#define PSIF_AO_S "AO-basis Overlap Ints"
#define PSIF_AO_MX "AO-basis Mu-X Ints"
#define PSIF_AO_MY "AO-basis Mu-Y Ints"
#define PSIF_AO_MZ "AO-basis Mu-Z Ints"
#define PSIF_MO_MX "MO-basis Mu-X Ints"
#define PSIF_MO_MY "MO-basis Mu-Y Ints"
#define PSIF_MO_MZ "MO-basis Mu-Z Ints"
#define PSIF_AO_QXX "AO-basis Q-XX Ints" /* Electric quadrupole moment integrals */
#define PSIF_AO_QXY "AO-basis Q-XY Ints"
#define PSIF_AO_QXZ "AO-basis Q-XZ Ints"
#define PSIF_AO_QYY "AO-basis Q-YY Ints"
#define PSIF_AO_QYZ "AO-basis Q-YZ Ints"
#define PSIF_AO_QZZ "AO-basis Q-ZZ Ints"
/* These integrals are anti-Hermitian -- upper triangle has sign opposite of that of the lower triangle */
#define PSIF_AO_NablaX "AO-basis Nabla-X Ints" /* integrals of nabla operator */
#define PSIF_AO_NablaY "AO-basis Nabla-Y Ints"
#define PSIF_AO_NablaZ "AO-basis Nabla-Z Ints"
/* These integrals are pure imaginary Hermitian. We write the full matrix of the imaginary part of these
integrals out (i.e. multiply by i=sqrt(-1) to get the integrals) */
#define PSIF_AO_LX "AO-basis LX Ints" /* integrals of angular momentum operator */
#define PSIF_AO_LY "AO-basis LY Ints"
#define PSIF_AO_LZ "AO-basis LZ Ints"
#define PSIF_AO_DSDB_X "AO-basis dS/dBx Ints" /* Overlap derivative integrals WRT B field */
#define PSIF_AO_DSDB_Y "AO-basis dS/dBy Ints"
#define PSIF_AO_DSDB_Z "AO-basis dS/dBz Ints"
#define PSIF_AO_DHDB_X "AO-basis dh/dBx Ints" /* One-electron derivative integrals WRT B field */
#define PSIF_AO_DHDB_Y "AO-basis dh/dBy Ints"
#define PSIF_AO_DHDB_Z "AO-basis dh/dBz Ints"
#define PSIF_AO_D2HDBDE_XX "AO-basis d2h/dBxdEx Ints" /* One-electron derivative integrals WRT E and B fields */
#define PSIF_AO_D2HDBDE_XY "AO-basis d2h/dBxdEy Ints"
#define PSIF_AO_D2HDBDE_XZ "AO-basis d2h/dBxdEz Ints"
#define PSIF_AO_D2HDBDE_YX "AO-basis d2h/dBydEx Ints"
#define PSIF_AO_D2HDBDE_YY "AO-basis d2h/dBydEy Ints"
#define PSIF_AO_D2HDBDE_YZ "AO-basis d2h/dBydEz Ints"
#define PSIF_AO_D2HDBDE_ZX "AO-basis d2h/dBzdEx Ints"
#define PSIF_AO_D2HDBDE_ZY "AO-basis d2h/dBzdEy Ints"
#define PSIF_AO_D2HDBDE_ZZ "AO-basis d2h/dBzdEz Ints"
#define PSIF_MO_DFDB_X "AO-basis dF/dBx Ints" /* Fock operator derivative integrals WRT B field */
#define PSIF_MO_DFDB_Y "AO-basis dF/dBy Ints"
#define PSIF_MO_DFDB_Z "AO-basis dF/dBz Ints"
#define PSIF_MO_OEI "MO-basis One-electron Ints"
#define PSIF_MO_A_OEI "MO-basis Alpha One-electron Ints"
#define PSIF_MO_B_OEI "MO-basis Beta One-electron Ints"
#define PSIF_MO_FZC "MO-basis Frozen-Core Operator"
#define PSIF_MO_A_FZC "MO-basis Alpha Frozen-Core Oper"
#define PSIF_MO_B_FZC "MO-basis Beta Frozen-Core Oper"
/* More macros */
#define PSIF_AO_OPDM_TRIANG "AO-basis OPDM triang"
#define PSIF_AO_LAG_TRIANG "AO-basis Lagrangian triang"
#define PSIF_AO_OPDM_SQUARE "AO-basis OPDM square"
#define PSIF_SO_OPDM "SO-basis OPDM"
#define PSIF_SO_OPDM_TRIANG "SO-basis triang"
/* PSI return codes --- for new PSI driver */
#define PSI_RETURN_SUCCESS 0
#define PSI_RETURN_FAILURE 1
#define PSI_RETURN_ENDLOOP 2
//Added by ACS (01/06) for the UMP2R12 routines
#define PSIF_MO_AA_R12 54
#define PSIF_MO_BB_R12 55
#define PSIF_MO_AB_R12 56
#define PSIF_MO_AA_R12T1 57
#define PSIF_MO_BB_R12T1 58
#define PSIF_MO_AB_R12T1 59
#define PSIF_MO_BA_R12T1 61
#define PSIF_MO_AA_R12SQ 62
#define PSIF_MO_BB_R12SQ 63
#define PSIF_MO_AB_R12SQ 64
#define PSIF_MO_R12SQ 65
#define PSIF_MO_A_MX "MO-basis Alpha Mu-X Ints"
#define PSIF_MO_A_MY "MO-basis Alpha Mu-Y Ints"
#define PSIF_MO_A_MZ "MO-basis Alpha Mu-Z Ints"
#define PSIF_MO_B_MX "MO-basis Beta Mu-X Ints"
#define PSIF_MO_B_MY "MO-basis Beta Mu-Y Ints"
#define PSIF_MO_B_MZ "MO-basis Beta Mu-Z Ints"
#define PSIF_MO_A_QXX "MO-basis Alpha Q-XX Ints"
#define PSIF_MO_A_QYY "MO-basis Alpha Q-YY Ints"
#define PSIF_MO_A_QZZ "MO-basis Alpha Q-ZZ Ints"
#define PSIF_MO_B_QXX "MO-basis Beta Q-XX Ints"
#define PSIF_MO_B_QYY "MO-basis Beta Q-YY Ints"
#define PSIF_MO_B_QZZ "MO-basis Beta Q-ZZ Ints"
#define PSIF_AO_QRR "AO-basis Q-XX + Q-YY + Q-ZZ Ints"
#define PSIF_MO_QRR "MO-basis Q-XX + Q-YY + Q-ZZ Ints"
#define PSIF_MO_A_QRR "MO-basis Alpha Q-XX + Q-YY + Q-ZZ Ints"
#define PSIF_MO_B_QRR "MO-basis Beta Q-XX + Q-YY + Q-ZZ Ints"
// end ACS additions
/* PSIMRCC files */
#define PSIF_PSIMRCC_INTEGRALS 50
#define PSIF_PSIMRCC_RESTART 51
/* MCSCF files */
#define PSIF_MCSCF 52
#endif /* header guard */
|