Psi4
Macros
psifiles.h File Reference

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Macros

#define PSI_DEFAULT_FILE_PREFIX   "psi"
 
#define PSIF_OPTKING   1 /*- -*/
 
#define PSIF_GRAD   11 /*- geometry optimization, geometry, and gradient; currently is an ASCII file like output.grad -*/
 
#define PSIF_INTCO   12 /*- internal coordinates file, currently is ASCII file like output.intco -*/
 
#define PSIF_3INDEX   16 /*- -*/
 
#define PSIF_DSCF   31 /*- -*/
 
#define PSIF_CHKPT   32 /*- new libpsio checkpoint file number -*/
 
#define PSIF_SO_TEI   33 /*- -*/
 
#define PSIF_SO_PK   34 /*- -*/
 
#define PSIF_OEI   35 /*- -*/
 
#define PSIF_SO_ERF_TEI   36 /*- -*/
 
#define PSIF_SO_ERFC_TEI   37 /*- -*/
 
#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_PSIMRCC_INTEGRALS   50 /*- -*/
 
#define PSIF_PSIMRCC_RESTART   51 /*- -*/
 
#define PSIF_MCSCF   52 /*- -*/
 
#define PSIF_TPDM_HALFTRANS   53 /*- -*/
 
#define PSIF_DETCAS   60 /*- -*/
 
#define PSIF_LIBTRANS_DPD   61 /*- libtrans: All transformed integrals in DPD format are sent here by default -*/
 
#define PSIF_LIBTRANS_A_HT   62 /*- libtrans: Alpha half-transformed integrals in DPD format -*/
 
#define PSIF_LIBTRANS_B_HT   63 /*- libtrans: Beta half-tranformed integrals in DPD format -*/
 
#define PSIF_LIBDIIS   64 /*- Storage for libdiis -*/
 
#define PSIF_DFT_GRID   65 /*- Storage for DFT/pseudospectral grid -*/
 
#define PSIF_DF_TENSOR   66 /*- -*/
 
#define PSIF_PS_TENSOR   67 /*- -*/
 
#define PSIF_TPDM_PRESORT   71 /*- -*/
 
#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 /*- -*/
 
#define PSIF_DBOC   78 /*- dboc: -*/
 
#define PSIF_MO_R12   79 /*- -*/
 
#define PSIF_MO_R12T2   80 /*- -*/
 
#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 -*/
 
#define PSIF_MO_HESS   90 /*- -*/
 
#define PSIF_CPHF   91 /*- -*/
 
#define PSIF_SO_PKSUPER1   92 /*- -*/
 
#define PSIF_SO_PKSUPER2   93 /*- -*/
 
#define PSIF_HALFT0   94 /*- -*/
 
#define PSIF_HALFT1   95 /*- -*/
 
#define PSIF_DFSCF_A   96 /*- B Matrix containing 3-index tensor in AOs for use with DF-SCF -*/
 
#define PSIF_DFSCF_BJ   97 /*- B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF -*/
 
#define PSIF_DFSCF_K   98 /*- Exchange tensor for DF-SCF -*/
 
#define PSIF_DFSCF_BJI   99 /*- The three-center integrals for DF-SCF -*/
 
#define PSIF_CC_INFO   100 /*- -*/
 
#define PSIF_CC_OEI   101 /*- -*/
 
#define PSIF_CC_AINTS   102 /*- -*/
 
#define PSIF_CC_BINTS   103 /*- -*/
 
#define PSIF_CC_CINTS   104 /*- -*/
 
#define PSIF_CC_DINTS   105 /*- -*/
 
#define PSIF_CC_EINTS   106 /*- -*/
 
#define PSIF_CC_FINTS   107 /*- -*/
 
#define PSIF_CC_DENOM   108 /*- -*/
 
#define PSIF_CC_TAMPS   109 /*- -*/
 
#define PSIF_CC_GAMMA   110 /*- -*/
 
#define PSIF_CC_MISC   111 /*- -*/
 
#define PSIF_CC_HBAR   112 /*- -*/
 
#define PSIF_CC_OEI_NEW   113 /*- -*/
 
#define PSIF_CC_GAMMA_NEW   114 /*- -*/
 
#define PSIF_CC_AINTS_NEW   115 /*- -*/
 
#define PSIF_CC_BINTS_NEW   116 /*- -*/
 
#define PSIF_CC_CINTS_NEW   117 /*- -*/
 
#define PSIF_CC_DINTS_NEW   118 /*- -*/
 
#define PSIF_CC_EINTS_NEW   119 /*- -*/
 
#define PSIF_CC_FINTS_NEW   120 /*- -*/
 
#define PSIF_CC_LAMBDA   121 /*- -*/
 
#define PSIF_CC_RAMPS   122 /*- -*/
 
#define PSIF_CC_LAMPS   123 /*- -*/
 
#define PSIF_CC_LR   124 /*- -*/
 
#define PSIF_CC_DIIS_ERR   125 /*- -*/
 
#define PSIF_CC_DIIS_AMP   126 /*- -*/
 
#define PSIF_CC_TMP   127 /*- -*/
 
#define PSIF_CC_TMP0   128 /*- -*/
 
#define PSIF_CC_TMP1   129 /*- -*/
 
#define PSIF_CC_TMP2   130 /*- -*/
 
#define PSIF_CC_TMP3   131 /*- -*/
 
#define PSIF_CC_TMP4   132 /*- -*/
 
#define PSIF_CC_TMP5   133 /*- -*/
 
#define PSIF_CC_TMP6   134 /*- -*/
 
#define PSIF_CC_TMP7   135 /*- -*/
 
#define PSIF_CC_TMP8   135 /*- -*/
 
#define PSIF_CC_TMP9   137 /*- -*/
 
#define PSIF_CC_TMP10   138 /*- -*/
 
#define PSIF_CC_TMP11   139 /*- -*/
 
#define PSIF_EOM_D   140 /*- -*/
 
#define PSIF_EOM_CME   141 /*- -*/
 
#define PSIF_EOM_Cme   142 /*- -*/
 
#define PSIF_EOM_CMNEF   143 /*- -*/
 
#define PSIF_EOM_Cmnef   144 /*- -*/
 
#define PSIF_EOM_CMnEf   145 /*- -*/
 
#define PSIF_EOM_SIA   146 /*- -*/
 
#define PSIF_EOM_Sia   147 /*- -*/
 
#define PSIF_EOM_SIJAB   148 /*- -*/
 
#define PSIF_EOM_Sijab   149 /*- -*/
 
#define PSIF_EOM_SIjAb   150 /*- -*/
 
#define PSIF_EOM_R   151 /*- holds residual -*/
 
#define PSIF_CC_GLG   152 /*- left-hand psi for g.s. parts of cc-density -*/
 
#define PSIF_CC_GL   153 /*- left-hand psi for e.s. parts of cc-density -*/
 
#define PSIF_CC_GR   154 /*- right-hand eigenvector for cc-density -*/
 
#define PSIF_EOM_TMP1   155 /*- intermediates just for single contractions -*/
 
#define PSIF_EOM_TMP0   156 /*- temporary copies of density -*/
 
#define PSIF_EOM_TMP_XI   157 /*- intermediates for xi computation -*/
 
#define PSIF_EOM_XI   158 /*- xi = dE/dt amplitudes -*/
 
#define PSIF_EOM_TMP   159 /*- intermediates used more than once -*/
 
#define PSIF_CC3_HET1   160 /*- [H,e^T1] -*/
 
#define PSIF_CC3_HC1   161 /*- [H,C1] -*/
 
#define PSIF_CC3_HC1ET1   162 /*- [[H,e^T1],C1] -*/
 
#define PSIF_CC3_MISC   163 /*- various intermediates needed in CC3 codes -*/
 
#define PSIF_CC2_HET1   164 /*- [H,e^T1] -*/
 
#define PSIF_CC_MIN   PSIF_CC_INFO /*- -*/
 
#define PSIF_CC_MAX   PSIF_CC2_HET1 /*- -*/
 
#define PSIF_WK_PK   165 /*- File to contain wK pre-sorted integrals for PK -*/
 
#define PSIF_SCF_MOS   180 /*- Save SCF orbitals for re-use later as guess, etc. -*/
 
#define PSIF_DFMP2_AIA   181 /*- Unfitted three-index MO ints for DFMP2 -*/
 
#define PSIF_DFMP2_QIA   182 /*- Fitted-three index MO ints for DFMP2 -*/
 
#define PSIF_ADC   183 /*- ADC -*/
 
#define PSIF_ADC_SEM   184 /*- ADC -*/
 
#define PSIF_SAPT_DIMER   190 /*- SAPT Two-Body Dimer -*/
 
#define PSIF_SAPT_MONOMERA   191 /*- SAPT Two-Body Mon A -*/
 
#define PSIF_SAPT_MONOMERB   192 /*- SAPT Two-Body Mon B -*/
 
#define PSIF_SAPT_AA_DF_INTS   193 /*- SAPT AA DF Ints -*/
 
#define PSIF_SAPT_AB_DF_INTS   194 /*- SAPT AB DF Ints -*/
 
#define PSIF_SAPT_BB_DF_INTS   195 /*- SAPT BB DF Ints -*/
 
#define PSIF_SAPT_AMPS   196 /*- SAPT Amplitudes -*/
 
#define PSIF_SAPT_TEMP   197 /*- SAPT Temporary worlds fastest code file -*/
 
#define PSIF_SAPT_LRINTS   198 /*- SAPT0 2-Body linear response LDA integrals -*/
 
#define PSIF_SO_D1OEI   199 /*- Derivative OEIs are stored in file 199 -*/
 
#define PSIF_SO_D1ERI   200 /*- Derivative ERIs are stored in files 200, 201, 202, etc. File 200 -*/
 
#define PSIF_3B_SAPT_TRIMER   220 /*- SAPT Three-Body Trimer -*/
 
#define PSIF_3B_SAPT_DIMER_AB   221 /*- SAPT Three-Body Dimer AB -*/
 
#define PSIF_3B_SAPT_DIMER_AC   222 /*- SAPT Three-Body Dimer AC -*/
 
#define PSIF_3B_SAPT_DIMER_BC   223 /*- SAPT Three-Body Dimer BC -*/
 
#define PSIF_3B_SAPT_MONOMER_A   224 /*- SAPT Three-Body Mon A -*/
 
#define PSIF_3B_SAPT_MONOMER_B   225 /*- SAPT Three-Body Mon B -*/
 
#define PSIF_3B_SAPT_MONOMER_C   226 /*- SAPT Three-Body Mon C -*/
 
#define PSIF_3B_SAPT_AA_DF_INTS   227 /*- -*/
 
#define PSIF_3B_SAPT_BB_DF_INTS   228 /*- -*/
 
#define PSIF_3B_SAPT_CC_DF_INTS   229 /*- -*/
 
#define PSIF_3B_SAPT_AMPS   230 /*- -*/
 
#define PSIF_DCC_IJAK   250 /*- CEPA/CC (ij|ak) -*/
 
#define PSIF_DCC_IJAK2   251 /*- CEPA/CC (ij|ak) -*/
 
#define PSIF_DCC_ABCI   252 /*- CEPA/CC (ia|bc) -*/
 
#define PSIF_DCC_ABCI2   253 /*- CEPA/CC (ia|bc) -*/
 
#define PSIF_DCC_ABCI3   254 /*- CEPA/CC (ia|bc) -*/
 
#define PSIF_DCC_ABCI4   255 /*- CEPA/CC (ia|bc) -*/
 
#define PSIF_DCC_ABCI5   256 /*- CEPA/CC (ia|bc) -*/
 
#define PSIF_DCC_ABCD1   257 /*- CEPA/CC (ab|cd)+ -*/
 
#define PSIF_DCC_ABCD2   258 /*- CEPA/CC (ab|cd)- -*/
 
#define PSIF_DCC_IJAB   259 /*- CEPA/CC (ij|ab) -*/
 
#define PSIF_DCC_IAJB   260 /*- CEPA/CC (ia|jb) -*/
 
#define PSIF_DCC_IJKL   261 /*- CEPA/CC (ij|kl) -*/
 
#define PSIF_DCC_OVEC   262 /*- CEPA/CC old vectors for diis -*/
 
#define PSIF_DCC_EVEC   263 /*- CEPA/CC error vectors for diis -*/
 
#define PSIF_DCC_R2   264 /*- CEPA/CC residual -*/
 
#define PSIF_DCC_TEMP   265 /*- CEPA/CC temporary storage -*/
 
#define PSIF_DCC_T2   266 /*- CEPA/CC t2 amplitudes -*/
 
#define PSIF_DCC_QSO   267 /*- DFCC 3-index integrals -*/
 
#define PSIF_DCC_SORT_START   270 /*- CEPA/CC integral sort starting file number -*/
 
#define PSIF_SAPT_CCD   271 /*- SAPT2+ CCD Utility File -*/
 
#define PSIF_HESS   272 /*- Hessian Utility File -*/
 
#define PSIF_OCC_DPD   273 /*- OCC DPD -*/
 
#define PSIF_OCC_DENSITY   274 /*- OCC Density -*/
 
#define PSIF_OCC_IABC   275 /*- OCC out-of-core <IA|BC> -*/
 
#define PSIF_DFOCC_INTS   276 /*- DFOCC Integrals -*/
 
#define PSIF_DFOCC_AMPS   277 /*- DFOCC Amplitudes -*/
 
#define PSIF_DFOCC_DENS   278 /*- DFOCC PDMs -*/
 
#define PSIF_DFOCC_IABC   279 /*- DFOCC (IA|BC) -*/
 
#define PSIF_DFOCC_ABIC   280 /*- DFOCC <AB|IC> -*/
 
#define PSIF_DFOCC_MIABC   281 /*- DFOCC M_iabc -*/
 
#define PSIF_DFOCC_TEMP   282 /*- DFOCC temporary storage -*/
 
#define PSIF_SAD   300 /*- A SAD file (File for SAD related quantities -*/
 
#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_SO_H   "SO-basis Core Hamiltonian"
 
#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"
 
#define PSIF_AO_TXX   "AO-basis T-XX Ints" /* Traceless electric quadrupole moment integrals */
 
#define PSIF_AO_TXY   "AO-basis T-XY Ints" /* Traceless electric quadrupole moment integrals */
 
#define PSIF_AO_TXZ   "AO-basis T-XZ Ints" /* Traceless electric quadrupole moment integrals */
 
#define PSIF_AO_TYY   "AO-basis T-YY Ints" /* Traceless electric quadrupole moment integrals */
 
#define PSIF_AO_TYZ   "AO-basis T-YZ Ints" /* Traceless electric quadrupole moment integrals */
 
#define PSIF_AO_TZZ   "AO-basis T-ZZ Ints" /* Traceless electric quadrupole moment integrals */
 
#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"
 
#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_FOCK   "MO-basis Fock Matrix"
 
#define PSIF_MO_A_FZC   "MO-basis Alpha Frozen-Core Oper"
 
#define PSIF_MO_B_FZC   "MO-basis Beta Frozen-Core Oper"
 
#define PSIF_MO_A_FOCK   "MO-basis Alpha Fock Matrix"
 
#define PSIF_MO_B_FOCK   "MO-basis Beta Fock Matrix"
 
#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"
 
#define PSI_RETURN_SUCCESS   0
 
#define PSI_RETURN_FAILURE   1
 
#define PSI_RETURN_ENDLOOP   2
 
#define PSI_RETURN_BALK   3
 
#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"
 

Macro Definition Documentation

#define PSI_DEFAULT_FILE_PREFIX   "psi"
#define PSI_RETURN_BALK   3
#define PSI_RETURN_ENDLOOP   2
#define PSI_RETURN_FAILURE   1
#define PSI_RETURN_SUCCESS   0
#define PSIF_3B_SAPT_AA_DF_INTS   227 /*- -*/
#define PSIF_3B_SAPT_AMPS   230 /*- -*/
#define PSIF_3B_SAPT_BB_DF_INTS   228 /*- -*/
#define PSIF_3B_SAPT_CC_DF_INTS   229 /*- -*/
#define PSIF_3B_SAPT_DIMER_AB   221 /*- SAPT Three-Body Dimer AB -*/
#define PSIF_3B_SAPT_DIMER_AC   222 /*- SAPT Three-Body Dimer AC -*/
#define PSIF_3B_SAPT_DIMER_BC   223 /*- SAPT Three-Body Dimer BC -*/
#define PSIF_3B_SAPT_MONOMER_A   224 /*- SAPT Three-Body Mon A -*/
#define PSIF_3B_SAPT_MONOMER_B   225 /*- SAPT Three-Body Mon B -*/
#define PSIF_3B_SAPT_MONOMER_C   226 /*- SAPT Three-Body Mon C -*/
#define PSIF_3B_SAPT_TRIMER   220 /*- SAPT Three-Body Trimer -*/
#define PSIF_3INDEX   16 /*- -*/
#define PSIF_AA_PRESORT   87 /*- AA UHF twopdm presort file -*/
#define PSIF_AB_PRESORT   89 /*- AB UHF twopdm presort file -*/
#define PSIF_ADC   183 /*- ADC -*/
#define PSIF_ADC_SEM   184 /*- ADC -*/
#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_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_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_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_LAG_TRIANG   "AO-basis Lagrangian triang"
#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_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_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"
#define PSIF_AO_OPDM   76 /*- PSIF_AO_OPDM also contains AO Lagrangian -*/
#define PSIF_AO_OPDM_SQUARE   "AO-basis OPDM square"
#define PSIF_AO_OPDM_TRIANG   "AO-basis OPDM triang"
#define PSIF_AO_QRR   "AO-basis Q-XX + Q-YY + Q-ZZ 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"
#define PSIF_AO_S   "AO-basis Overlap Ints"
#define PSIF_AO_TPDM   77 /*- -*/
#define PSIF_AO_TXX   "AO-basis T-XX Ints" /* Traceless electric quadrupole moment integrals */
#define PSIF_AO_TXY   "AO-basis T-XY Ints" /* Traceless electric quadrupole moment integrals */
#define PSIF_AO_TXZ   "AO-basis T-XZ Ints" /* Traceless electric quadrupole moment integrals */
#define PSIF_AO_TYY   "AO-basis T-YY Ints" /* Traceless electric quadrupole moment integrals */
#define PSIF_AO_TYZ   "AO-basis T-YZ Ints" /* Traceless electric quadrupole moment integrals */
#define PSIF_AO_TZZ   "AO-basis T-ZZ Ints" /* Traceless electric quadrupole moment integrals */
#define PSIF_BB_PRESORT   88 /*- BB UHF twopdm presort file -*/
#define PSIF_CC2_HET1   164 /*- [H,e^T1] -*/
#define PSIF_CC3_HC1   161 /*- [H,C1] -*/
#define PSIF_CC3_HC1ET1   162 /*- [[H,e^T1],C1] -*/
#define PSIF_CC3_HET1   160 /*- [H,e^T1] -*/
#define PSIF_CC3_MISC   163 /*- various intermediates needed in CC3 codes -*/
#define PSIF_CC_AINTS   102 /*- -*/
#define PSIF_CC_AINTS_NEW   115 /*- -*/
#define PSIF_CC_BINTS   103 /*- -*/
#define PSIF_CC_BINTS_NEW   116 /*- -*/
#define PSIF_CC_CINTS   104 /*- -*/
#define PSIF_CC_CINTS_NEW   117 /*- -*/
#define PSIF_CC_DENOM   108 /*- -*/
#define PSIF_CC_DIIS_AMP   126 /*- -*/
#define PSIF_CC_DIIS_ERR   125 /*- -*/
#define PSIF_CC_DINTS   105 /*- -*/
#define PSIF_CC_DINTS_NEW   118 /*- -*/
#define PSIF_CC_EINTS   106 /*- -*/
#define PSIF_CC_EINTS_NEW   119 /*- -*/
#define PSIF_CC_FINTS   107 /*- -*/
#define PSIF_CC_FINTS_NEW   120 /*- -*/
#define PSIF_CC_GAMMA   110 /*- -*/
#define PSIF_CC_GAMMA_NEW   114 /*- -*/
#define PSIF_CC_GL   153 /*- left-hand psi for e.s. parts of cc-density -*/
#define PSIF_CC_GLG   152 /*- left-hand psi for g.s. parts of cc-density -*/
#define PSIF_CC_GR   154 /*- right-hand eigenvector for cc-density -*/
#define PSIF_CC_HBAR   112 /*- -*/
#define PSIF_CC_INFO   100 /*- -*/
#define PSIF_CC_LAMBDA   121 /*- -*/
#define PSIF_CC_LAMPS   123 /*- -*/
#define PSIF_CC_LR   124 /*- -*/
#define PSIF_CC_MAX   PSIF_CC2_HET1 /*- -*/
#define PSIF_CC_MIN   PSIF_CC_INFO /*- -*/
#define PSIF_CC_MISC   111 /*- -*/
#define PSIF_CC_OEI   101 /*- -*/
#define PSIF_CC_OEI_NEW   113 /*- -*/
#define PSIF_CC_RAMPS   122 /*- -*/
#define PSIF_CC_TAMPS   109 /*- -*/
#define PSIF_CC_TMP   127 /*- -*/
#define PSIF_CC_TMP0   128 /*- -*/
#define PSIF_CC_TMP1   129 /*- -*/
#define PSIF_CC_TMP10   138 /*- -*/
#define PSIF_CC_TMP11   139 /*- -*/
#define PSIF_CC_TMP2   130 /*- -*/
#define PSIF_CC_TMP3   131 /*- -*/
#define PSIF_CC_TMP4   132 /*- -*/
#define PSIF_CC_TMP5   133 /*- -*/
#define PSIF_CC_TMP6   134 /*- -*/
#define PSIF_CC_TMP7   135 /*- -*/
#define PSIF_CC_TMP8   135 /*- -*/
#define PSIF_CC_TMP9   137 /*- -*/
#define PSIF_CHKPT   32 /*- new libpsio checkpoint file number -*/
#define PSIF_CIVECT   43 /*- CI vector from DETCI along with string and determinant info -*/
#define PSIF_CPHF   91 /*- -*/
#define PSIF_DBOC   78 /*- dboc: -*/
#define PSIF_DCC_ABCD1   257 /*- CEPA/CC (ab|cd)+ -*/
#define PSIF_DCC_ABCD2   258 /*- CEPA/CC (ab|cd)- -*/
#define PSIF_DCC_ABCI   252 /*- CEPA/CC (ia|bc) -*/
#define PSIF_DCC_ABCI2   253 /*- CEPA/CC (ia|bc) -*/
#define PSIF_DCC_ABCI3   254 /*- CEPA/CC (ia|bc) -*/
#define PSIF_DCC_ABCI4   255 /*- CEPA/CC (ia|bc) -*/
#define PSIF_DCC_ABCI5   256 /*- CEPA/CC (ia|bc) -*/
#define PSIF_DCC_EVEC   263 /*- CEPA/CC error vectors for diis -*/
#define PSIF_DCC_IAJB   260 /*- CEPA/CC (ia|jb) -*/
#define PSIF_DCC_IJAB   259 /*- CEPA/CC (ij|ab) -*/
#define PSIF_DCC_IJAK   250 /*- CEPA/CC (ij|ak) -*/
#define PSIF_DCC_IJAK2   251 /*- CEPA/CC (ij|ak) -*/
#define PSIF_DCC_IJKL   261 /*- CEPA/CC (ij|kl) -*/
#define PSIF_DCC_OVEC   262 /*- CEPA/CC old vectors for diis -*/
#define PSIF_DCC_QSO   267 /*- DFCC 3-index integrals -*/
#define PSIF_DCC_R2   264 /*- CEPA/CC residual -*/
#define PSIF_DCC_SORT_START   270 /*- CEPA/CC integral sort starting file number -*/
#define PSIF_DCC_T2   266 /*- CEPA/CC t2 amplitudes -*/
#define PSIF_DCC_TEMP   265 /*- CEPA/CC temporary storage -*/
#define PSIF_DERINFO   40 /*- -*/
#define PSIF_DETCAS   60 /*- -*/
#define PSIF_DF_TENSOR   66 /*- -*/
#define PSIF_DFMP2_AIA   181 /*- Unfitted three-index MO ints for DFMP2 -*/
#define PSIF_DFMP2_QIA   182 /*- Fitted-three index MO ints for DFMP2 -*/
#define PSIF_DFOCC_ABIC   280 /*- DFOCC <AB|IC> -*/
#define PSIF_DFOCC_AMPS   277 /*- DFOCC Amplitudes -*/
#define PSIF_DFOCC_DENS   278 /*- DFOCC PDMs -*/
#define PSIF_DFOCC_IABC   279 /*- DFOCC (IA|BC) -*/
#define PSIF_DFOCC_INTS   276 /*- DFOCC Integrals -*/
#define PSIF_DFOCC_MIABC   281 /*- DFOCC M_iabc -*/
#define PSIF_DFOCC_TEMP   282 /*- DFOCC temporary storage -*/
#define PSIF_DFSCF_A   96 /*- B Matrix containing 3-index tensor in AOs for use with DF-SCF -*/
#define PSIF_DFSCF_BJ   97 /*- B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF -*/
#define PSIF_DFSCF_BJI   99 /*- The three-center integrals for DF-SCF -*/
#define PSIF_DFSCF_K   98 /*- Exchange tensor for DF-SCF -*/
#define PSIF_DFT_GRID   65 /*- Storage for DFT/pseudospectral grid -*/
#define PSIF_DSCF   31 /*- -*/
#define PSIF_EOM_CME   141 /*- -*/
#define PSIF_EOM_Cme   142 /*- -*/
#define PSIF_EOM_CMNEF   143 /*- -*/
#define PSIF_EOM_Cmnef   144 /*- -*/
#define PSIF_EOM_CMnEf   145 /*- -*/
#define PSIF_EOM_D   140 /*- -*/
#define PSIF_EOM_R   151 /*- holds residual -*/
#define PSIF_EOM_SIA   146 /*- -*/
#define PSIF_EOM_Sia   147 /*- -*/
#define PSIF_EOM_SIJAB   148 /*- -*/
#define PSIF_EOM_Sijab   149 /*- -*/
#define PSIF_EOM_SIjAb   150 /*- -*/
#define PSIF_EOM_TMP   159 /*- intermediates used more than once -*/
#define PSIF_EOM_TMP0   156 /*- temporary copies of density -*/
#define PSIF_EOM_TMP1   155 /*- intermediates just for single contractions -*/
#define PSIF_EOM_TMP_XI   157 /*- intermediates for xi computation -*/
#define PSIF_EOM_XI   158 /*- xi = dE/dt amplitudes -*/
#define PSIF_GRAD   11 /*- geometry optimization, geometry, and gradient; currently is an ASCII file like output.grad -*/
#define PSIF_HALFT0   94 /*- -*/
#define PSIF_HALFT1   95 /*- -*/
#define PSIF_HESS   272 /*- Hessian Utility File -*/
#define PSIF_INTCO   12 /*- internal coordinates file, currently is ASCII file like output.intco -*/
#define PSIF_LIBDIIS   64 /*- Storage for libdiis -*/
#define PSIF_LIBTRANS_A_HT   62 /*- libtrans: Alpha half-transformed integrals in DPD format -*/
#define PSIF_LIBTRANS_B_HT   63 /*- libtrans: Beta half-tranformed integrals in DPD format -*/
#define PSIF_LIBTRANS_DPD   61 /*- libtrans: All transformed integrals in DPD format are sent here by default -*/
#define PSIF_MCSCF   52 /*- -*/
#define PSIF_MO_A_FOCK   "MO-basis Alpha Fock Matrix"
#define PSIF_MO_A_FZC   "MO-basis Alpha Frozen-Core Oper"
#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_A_OEI   "MO-basis Alpha One-electron Ints"
#define PSIF_MO_A_QRR   "MO-basis Alpha Q-XX + Q-YY + Q-ZZ 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_AA_TEI   81 /*- -*/
#define PSIF_MO_AA_TPDM   84 /*- -*/
#define PSIF_MO_AB_TEI   83 /*- -*/
#define PSIF_MO_AB_TPDM   86 /*- -*/
#define PSIF_MO_B_FOCK   "MO-basis Beta Fock Matrix"
#define PSIF_MO_B_FZC   "MO-basis Beta Frozen-Core Oper"
#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_B_OEI   "MO-basis Beta One-electron Ints"
#define PSIF_MO_B_QRR   "MO-basis Beta Q-XX + Q-YY + 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_MO_BB_TEI   82 /*- -*/
#define PSIF_MO_BB_TPDM   85 /*- -*/
#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_FOCK   "MO-basis Fock Matrix"
#define PSIF_MO_FZC   "MO-basis Frozen-Core Operator"
#define PSIF_MO_HESS   90 /*- -*/
#define PSIF_MO_LAG   75 /*- -*/
#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_MO_OEI   "MO-basis One-electron Ints"
#define PSIF_MO_OPDM   73 /*- -*/
#define PSIF_MO_QRR   "MO-basis Q-XX + Q-YY + Q-ZZ Ints"
#define PSIF_MO_R12   79 /*- -*/
#define PSIF_MO_R12T2   80 /*- -*/
#define PSIF_MO_TEI   72 /*- -*/
#define PSIF_MO_TPDM   74 /*- -*/
#define PSIF_OCC_DENSITY   274 /*- OCC Density -*/
#define PSIF_OCC_DPD   273 /*- OCC DPD -*/
#define PSIF_OCC_IABC   275 /*- OCC out-of-core <IA|BC> -*/
#define PSIF_OEI   35 /*- -*/
#define PSIF_OLD_CHKPT   42 /*- Until we have flexible PSIF_CHKPT this will store previous calculation info -*/
#define PSIF_OPTKING   1 /*- -*/
#define PSIF_PS_TENSOR   67 /*- -*/
#define PSIF_PSIMRCC_INTEGRALS   50 /*- -*/
#define PSIF_PSIMRCC_RESTART   51 /*- -*/
#define PSIF_SAD   300 /*- A SAD file (File for SAD related quantities -*/
#define PSIF_SAPT_AA_DF_INTS   193 /*- SAPT AA DF Ints -*/
#define PSIF_SAPT_AB_DF_INTS   194 /*- SAPT AB DF Ints -*/
#define PSIF_SAPT_AMPS   196 /*- SAPT Amplitudes -*/
#define PSIF_SAPT_BB_DF_INTS   195 /*- SAPT BB DF Ints -*/
#define PSIF_SAPT_CCD   271 /*- SAPT2+ CCD Utility File -*/
#define PSIF_SAPT_DIMER   190 /*- SAPT Two-Body Dimer -*/
#define PSIF_SAPT_LRINTS   198 /*- SAPT0 2-Body linear response LDA integrals -*/
#define PSIF_SAPT_MONOMERA   191 /*- SAPT Two-Body Mon A -*/
#define PSIF_SAPT_MONOMERB   192 /*- SAPT Two-Body Mon B -*/
#define PSIF_SAPT_TEMP   197 /*- SAPT Temporary worlds fastest code file -*/
#define PSIF_SCF_MOS   180 /*- Save SCF orbitals for re-use later as guess, etc. -*/
#define PSIF_SO_D1ERI   200 /*- Derivative ERIs are stored in files 200, 201, 202, etc. File 200 -*/
#define PSIF_SO_D1OEI   199 /*- Derivative OEIs are stored in file 199 -*/
#define PSIF_SO_ERF_TEI   36 /*- -*/
#define PSIF_SO_ERFC_TEI   37 /*- -*/
#define PSIF_SO_H   "SO-basis Core Hamiltonian"
#define PSIF_SO_OPDM   "SO-basis OPDM"
#define PSIF_SO_OPDM_TRIANG   "SO-basis triang"
#define PSIF_SO_PK   34 /*- -*/
#define PSIF_SO_PKSUPER1   92 /*- -*/
#define PSIF_SO_PKSUPER2   93 /*- -*/
#define PSIF_SO_PRESORT   41 /*- -*/
#define PSIF_SO_R12   38 /*- -*/
#define PSIF_SO_R12T1   39 /*- -*/
#define PSIF_SO_S   "SO-basis Overlap Ints"
#define PSIF_SO_T   "SO-basis Kinetic Energy Ints"
#define PSIF_SO_TEI   33 /*- -*/
#define PSIF_SO_V   "SO-basis Potential Energy Ints"
#define PSIF_TPDM_HALFTRANS   53 /*- -*/
#define PSIF_TPDM_PRESORT   71 /*- -*/
#define PSIF_WK_PK   165 /*- File to contain wK pre-sorted integrals for PK -*/