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Description of the data file structure of the program

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 $ i_2$ parameter on initial card is 2 or 3 or

fort.31, fort.32, ... if $ i_2$ is 0 or 1 where each file contains the exchange potential for a particular pair of orbitals.

If $ i_1$ 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.$ i$ files.


next up previous
Next: How to run the Up: users_guide Previous: Examples of input command
Jacek Kobus 2003-01-31