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Restarting SCF calculations
===========================
A DIRAC calculation can be restarted at various stages depending on the type of
calculation. In general it should be enough to give the archive file of a
previous calculation as an argument to the ``pam`` script. DIRAC will then
find and use the available data for restart. Alternatively you can copy
restart files in using ``pam --put`` and if DIRAC finds them in the scratch
directory, it will automatically restart from them. In general the program can
restart from
- ``DFCOEF`` Contains orbital coefficients in machine-readable format, and will be used for
restarting the SCF procedure.
- ``DFPCMO`` Contains orbital coefficients in human-readable format, and will be used for
restarting the SCF procedure.
- ``PAMFCK`` The Fock matrix. Will be used for restarting the SCF procedure.
- ``AOPROPER`` Contains one-electron integrals.
- ``X2CMAT`` Contains four- to two-component transformation matrices,
and allows you to skip the transformation step of a two component
calculation.