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There are several standard names used by the program to keep track of its
input and output disk files. Normally the program writes
out the data in the course of computations and upon the completion
into the following disk files:
- 2dhf_output.orb containing molecular orbitals (in the
order specified by the input data following config label)
followed by their normalization factors, orbital energies,
Lagrange multipliers and multipole moment expansion coefficients
(see WTDISK for more details),
- 2dhf_output.coul containing corresponding Coulomb potentials
and
- 2dhf_output.exch containing all exchange potentials if
parameter on initial card is 2 or 3 or
- fort.31, fort.32, ... if
is 0 or 1 where each file
contains the exchange potential for a particular pair of orbitals.
If
parameter on initial card is 5 the orbitals are
retrieved from 2dhf_input.orb file, Coulomb potentials
from 2dhf_input.coul and exchange potentials from
2dhf_input.exch file (or fort.31, fort 32,
...files). Note that there is only one set of fort.
files.
Next: How to run the
Up: users_guide
Previous: Examples of input command
Jacek Kobus
2003-01-17