/usr/share/psi/python/p4const/psifiles.py is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
# Do not modify this file! It is auto-generated by the document_psifiles
# script, from psi4topdir/include/psifiles.h
PSIF_OPTKING = 1 #
PSIF_GRAD = 11 # geometry optimization, geometry, and gradient; currently is an ASCII file like output.grad
PSIF_INTCO = 12 # internal coordinates file, currently is ASCII file like output.intco
PSIF_3INDEX = 16 #
PSIF_DSCF = 31 #
PSIF_CHKPT = 32 # new libpsio checkpoint file number
PSIF_SO_TEI = 33 #
PSIF_SO_PK = 34 #
PSIF_OEI = 35 #
PSIF_SO_ERF_TEI = 36 #
PSIF_SO_ERFC_TEI = 37 #
PSIF_SO_R12 = 38 #
PSIF_SO_R12T1 = 39 #
PSIF_DERINFO = 40 #
PSIF_SO_PRESORT = 41 #
PSIF_OLD_CHKPT = 42 # Until we have flexible PSIF_CHKPT this will store previous calculation info
PSIF_CIVECT = 43 # CI vector from DETCI along with string and determinant info
PSIF_AO_DGDBX = 44 # B-field derivative AO integrals over GIAO Gaussians -- only bra-ket permutational symmetry holds
PSIF_AO_DGDBY = 45 #
PSIF_AO_DGDBZ = 46 #
PSIF_PSIMRCC_INTEGRALS = 50 #
PSIF_PSIMRCC_RESTART = 51 #
PSIF_MCSCF = 52 #
PSIF_TPDM_HALFTRANS = 53 #
PSIF_DETCAS = 60 #
PSIF_LIBTRANS_DPD = 61 # libtrans: All transformed integrals in DPD format are sent here by default
PSIF_LIBTRANS_A_HT = 62 # libtrans: Alpha half-transformed integrals in DPD format
PSIF_LIBTRANS_B_HT = 63 # libtrans: Beta half-tranformed integrals in DPD format
PSIF_LIBDIIS = 64 # Storage for libdiis
PSIF_DFT_GRID = 65 # Storage for DFT/pseudospectral grid
PSIF_DF_TENSOR = 66 #
PSIF_PS_TENSOR = 67 #
PSIF_TPDM_PRESORT = 71 #
PSIF_MO_TEI = 72 #
PSIF_MO_OPDM = 73 #
PSIF_MO_TPDM = 74 #
PSIF_MO_LAG = 75 #
PSIF_AO_OPDM = 76 # PSIF_AO_OPDM also contains AO Lagrangian
PSIF_AO_TPDM = 77 #
PSIF_DBOC = 78 # dboc:
PSIF_MO_R12 = 79 #
PSIF_MO_R12T2 = 80 #
PSIF_MO_AA_TEI = 81 #
PSIF_MO_BB_TEI = 82 #
PSIF_MO_AB_TEI = 83 #
PSIF_MO_AA_TPDM = 84 #
PSIF_MO_BB_TPDM = 85 #
PSIF_MO_AB_TPDM = 86 #
PSIF_AA_PRESORT = 87 # AA UHF twopdm presort file
PSIF_BB_PRESORT = 88 # BB UHF twopdm presort file
PSIF_AB_PRESORT = 89 # AB UHF twopdm presort file
PSIF_MO_HESS = 90 #
PSIF_CPHF = 91 #
PSIF_SO_PKSUPER1 = 92 #
PSIF_SO_PKSUPER2 = 93 #
PSIF_HALFT0 = 94 #
PSIF_HALFT1 = 95 #
PSIF_DFSCF_A = 96 # B Matrix containing 3-index tensor in AOs for use with DF-SCF
PSIF_DFSCF_BJ = 97 # B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF
PSIF_DFSCF_K = 98 # Exchange tensor for DF-SCF
PSIF_DFSCF_BJI = 99 # The three-center integrals for DF-SCF
PSIF_CC_INFO = 100 #
PSIF_CC_OEI = 101 #
PSIF_CC_AINTS = 102 #
PSIF_CC_BINTS = 103 #
PSIF_CC_CINTS = 104 #
PSIF_CC_DINTS = 105 #
PSIF_CC_EINTS = 106 #
PSIF_CC_FINTS = 107 #
PSIF_CC_DENOM = 108 #
PSIF_CC_TAMPS = 109 #
PSIF_CC_GAMMA = 110 #
PSIF_CC_MISC = 111 #
PSIF_CC_HBAR = 112 #
PSIF_CC_OEI_NEW = 113 #
PSIF_CC_GAMMA_NEW = 114 #
PSIF_CC_AINTS_NEW = 115 #
PSIF_CC_BINTS_NEW = 116 #
PSIF_CC_CINTS_NEW = 117 #
PSIF_CC_DINTS_NEW = 118 #
PSIF_CC_EINTS_NEW = 119 #
PSIF_CC_FINTS_NEW = 120 #
PSIF_CC_LAMBDA = 121 #
PSIF_CC_RAMPS = 122 #
PSIF_CC_LAMPS = 123 #
PSIF_CC_LR = 124 #
PSIF_CC_DIIS_ERR = 125 #
PSIF_CC_DIIS_AMP = 126 #
PSIF_CC_TMP = 127 #
PSIF_CC_TMP0 = 128 #
PSIF_CC_TMP1 = 129 #
PSIF_CC_TMP2 = 130 #
PSIF_CC_TMP3 = 131 #
PSIF_CC_TMP4 = 132 #
PSIF_CC_TMP5 = 133 #
PSIF_CC_TMP6 = 134 #
PSIF_CC_TMP7 = 135 #
PSIF_CC_TMP8 = 135 #
PSIF_CC_TMP9 = 137 #
PSIF_CC_TMP10 = 138 #
PSIF_CC_TMP11 = 139 #
PSIF_EOM_D = 140 #
PSIF_EOM_CME = 141 #
PSIF_EOM_Cme = 142 #
PSIF_EOM_CMNEF = 143 #
PSIF_EOM_Cmnef = 144 #
PSIF_EOM_CMnEf = 145 #
PSIF_EOM_SIA = 146 #
PSIF_EOM_Sia = 147 #
PSIF_EOM_SIJAB = 148 #
PSIF_EOM_Sijab = 149 #
PSIF_EOM_SIjAb = 150 #
PSIF_EOM_R = 151 # holds residual
PSIF_CC_GLG = 152 # left-hand psi for g.s. parts of cc-density
PSIF_CC_GL = 153 # left-hand psi for e.s. parts of cc-density
PSIF_CC_GR = 154 # right-hand eigenvector for cc-density
PSIF_EOM_TMP1 = 155 # intermediates just for single contractions
PSIF_EOM_TMP0 = 156 # temporary copies of density
PSIF_EOM_TMP_XI = 157 # intermediates for xi computation
PSIF_EOM_XI = 158 # xi = dE/dt amplitudes
PSIF_EOM_TMP = 159 # intermediates used more than once
PSIF_CC3_HET1 = 160 # [H,e^T1]
PSIF_CC3_HC1 = 161 # [H,C1]
PSIF_CC3_HC1ET1 = 162 # [[H,e^T1],C1]
PSIF_CC3_MISC = 163 # various intermediates needed in CC3 codes
PSIF_CC2_HET1 = 164 # [H,e^T1]
PSIF_SCF_MOS = 180 # Save SCF orbitals for re-use later as guess, etc.
PSIF_DFMP2_AIA = 181 # Unfitted three-index MO ints for DFMP2
PSIF_DFMP2_QIA = 182 # Fitted-three index MO ints for DFMP2
PSIF_ADC = 183 # ADC
PSIF_ADC_SEM = 184 # ADC
PSIF_SAPT_DIMER = 190 # SAPT Two-Body Dimer
PSIF_SAPT_MONOMERA = 191 # SAPT Two-Body Mon A
PSIF_SAPT_MONOMERB = 192 # SAPT Two-Body Mon B
PSIF_SAPT_AA_DF_INTS = 193 # SAPT AA DF Ints
PSIF_SAPT_AB_DF_INTS = 194 # SAPT AB DF Ints
PSIF_SAPT_BB_DF_INTS = 195 # SAPT BB DF Ints
PSIF_SAPT_AMPS = 196 # SAPT Amplitudes
PSIF_SAPT_TEMP = 197 # SAPT Temporary worlds fastest code file
PSIF_SAPT_LRINTS = 198 # SAPT0 2-Body linear response LDA integrals
PSIF_SO_D1OEI = 199 # Derivative OEIs are stored in file 199
PSIF_SO_D1ERI = 200 # Derivative ERIs are stored in files 200, 201, 202, etc. File 200
PSIF_3B_SAPT_TRIMER = 220 # SAPT Three-Body Trimer
PSIF_3B_SAPT_DIMER_AB = 221 # SAPT Three-Body Dimer AB
PSIF_3B_SAPT_DIMER_AC = 222 # SAPT Three-Body Dimer AC
PSIF_3B_SAPT_DIMER_BC = 223 # SAPT Three-Body Dimer BC
PSIF_3B_SAPT_MONOMER_A = 224 # SAPT Three-Body Mon A
PSIF_3B_SAPT_MONOMER_B = 225 # SAPT Three-Body Mon B
PSIF_3B_SAPT_MONOMER_C = 226 # SAPT Three-Body Mon C
PSIF_3B_SAPT_AA_DF_INTS = 227 #
PSIF_3B_SAPT_BB_DF_INTS = 228 #
PSIF_3B_SAPT_CC_DF_INTS = 229 #
PSIF_3B_SAPT_AMPS = 230 #
PSIF_DCC_IJAK = 250 # CEPA/CC (ij|ak)
PSIF_DCC_IJAK2 = 251 # CEPA/CC (ij|ak)
PSIF_DCC_ABCI = 252 # CEPA/CC (ia|bc)
PSIF_DCC_ABCI2 = 253 # CEPA/CC (ia|bc)
PSIF_DCC_ABCI3 = 254 # CEPA/CC (ia|bc)
PSIF_DCC_ABCI4 = 255 # CEPA/CC (ia|bc)
PSIF_DCC_ABCI5 = 256 # CEPA/CC (ia|bc)
PSIF_DCC_ABCD1 = 257 # CEPA/CC (ab|cd)+
PSIF_DCC_ABCD2 = 258 # CEPA/CC (ab|cd)-
PSIF_DCC_IJAB = 259 # CEPA/CC (ij|ab)
PSIF_DCC_IAJB = 260 # CEPA/CC (ia|jb)
PSIF_DCC_IJKL = 261 # CEPA/CC (ij|kl)
PSIF_DCC_OVEC = 262 # CEPA/CC old vectors for diis
PSIF_DCC_EVEC = 263 # CEPA/CC error vectors for diis
PSIF_DCC_R2 = 264 # CEPA/CC residual
PSIF_DCC_TEMP = 265 # CEPA/CC temporary storage
PSIF_DCC_T2 = 266 # CEPA/CC t2 amplitudes
PSIF_DCC_QSO = 267 # DFCC 3-index integrals
PSIF_DCC_SORT_START = 270 # CEPA/CC integral sort starting file number
PSIF_SAPT_CCD = 271 # SAPT2+ CCD Utility File
PSIF_HESS = 272 # Hessian Utility File
PSIF_OCC_DPD = 273 # OCC DPD
PSIF_OCC_DENSITY = 274 # OCC Density
PSIF_OCC_IABC = 275 # OCC out-of-core <IA|BC>
PSIF_DFOCC_INTS = 276 # DFOCC Integrals
PSIF_DFOCC_AMPS = 277 # DFOCC Amplitudes
PSIF_DFOCC_DENS = 278 # DFOCC PDMs
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