psifiles.h
#ifndef util_class_psi3_libpsio_psifiles_h_
#define util_class_psi3_libpsio_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_MO_R12 79
#define PSIF_MO_R12T1 80
#define PSIF_SO_PKSUPER1 92
#define PSIF_SO_PKSUPER2 93
#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
/*
** 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 */
/* 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
#endif