Units accessed through ZIO and opened in FILEOP
-----------------------------------------------
Name Extension Comment
IO_AMAT amat Temporary storage for analytic Hessian
IO_AOINTS aoints Output: title, symmetry information,
Nuclear repulsion energy, unit matrix
(overlap), one electron hamiltonian,
2 electron integrals
IO_BVEC bvec Used in geometry optimization
IO_CI_MATRICES cimat This holds the CI coefficients, CI matrix
and CI overlap matrix in the rumer CI. See
subroutine VBINO.
IO_CON con Current connection info (output)
IO_CPY cpx Used in geometry optimization
IO_CPY cpy Used in geometry optimization
IO_CPZ cpz Used in geometry optimization
IO_DENSEXT densext See IO_SCF_DENSITY
IO_DOC smry Geometry optimization summary
IO_GRAD grad Gradients in update and step.
IO_INTFORCE intforce Forces in internal coordinates
IO_ITP7 itp7 Used in Rumer C.I. via WRTPRP
IO_IUNTHE iunthe Used in Spin-orbit calculations via WRTPRP
IO_MOMENTS moments Dipole, quadrupole, and higher moments
in various basis sets; also a matrix
called 'TRANSF C'
IO_OPTPOL optpol Old point, gradient, and Hessian in
geometry optimization;
Temporary storage in polarizabilities
(POLIZ-DENA-DENB)
IO_PART_TRANS part_trn Used in htrn, zdotrn and hlftrn to store
partially formed Fock matrices and integral
transformation
IO_RUMER rumer Used in various (not necessarily Rumer) C.I.
subroutines.
IO_ROHF_MATRICES rohf_mat Used in fillfr to store open-shell Fock
matrices.
IO_SAVE save Temporary storage for analytic Hessian
IO_SCF_DENSITY scf_den Extrapolated densities for SCF; with unit
IO_DENSEXT
IO_SCF_MATRICES scfmat Weighted overlap, Overlap, S**-1/2, One
electron matrix, first Fock operator,
second Fock op, etc
IO_1SETDOT setdot Temporary storage for analytic Hessian
IO_2SETDOT setdot Temporary storage for analytic Hessian
IO_TRNDEN trnden Unit for TRNDEN (read in INDENS): stores
densities
IO_UVEC uvec Used in geometry optimization
IO_VEC_DEN vecden Vectors and densities for SCF
IO_XINDO xindo Used in XINDO and ab-initio to hold the
density matrices in the overlapping basis,
closed-shell (RHF) or closed shell than
alpha (UHF), or closed-shell, first
open-shell, second open-shell, etc. (ROHF)
These are followed by the appropriate
m.o. coefficient matrices.
Units held local to particular subroutines
------------------------------------------
Name Filename Subroutine & comments
IO_1BWUB ONAME.1bwub pele, bwub: intermediate storage
pelefr, bwubfr: intermediate storage
IO_2BWUB ONAME.2bwub pele, bwub: intermediate storage
pelefr, cphf1: intermediate storage
IO_3BWUB ONAME.3bwub pele, bwub, schmid: intermediate storage
pelefr, bwubfr: intermediate storage
IO_CI_SYM ONAME.ci_sym sketch & cibonds: store intermediate infor-
mation for CI with symmetry
IO_CPHF ONAME.cphf pelefr, cphf1: intermediate storage
IO_DRTDAT (various) drtdat; various output files
IO_HYPER(1..3) ONAME.hyper1,2,3 pele, pelefr, hymodip, cphf1. Occ-occ and
virt-virt dipoles with labels
IO_OCCDIP ONAME.occdip pele, pelefr, hymodip, cphf1. Occ-virt dipoles
IO_PELE ONAME.pele pele, hyper: intermediate storage
IO_PRPA ONAME_rpa.DAT prpa
IO_SELFEN ONAME_sel.DAT selfen
IO_2SHG2 ONAME.2shg2 spectr, shg4 (shg2.f) : exchange codetors
between these subroutines.
IO_SOLVFILE SOLNAM_solvent.file confin: write solvent data for dispersion
trnmom: write solvent data for dispersion
cidisp: read solvent data for dispersion
IO_SYMORB - Used in symmk (symorb.f) but never actually
accessed. Not clear.