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
DFCOEFContains orbital coefficients in machine-readable format, and will be used for restarting the SCF procedure.
DFPCMOContains orbital coefficients in human-readable format, and will be used for restarting the SCF procedure.
PAMFCKThe Fock matrix. Will be used for restarting the SCF procedure.
AOPROPERContains one-electron integrals.
X2CMATContains four- to two-component transformation matrices, and allows you to skip the transformation step of a two component calculation.