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

  • CHECKPOINT.h5 Contains orbital coefficients in HDF5 format (machine-independent), and will be used for restarting the SCF procedure. Save with pam --outcmo and restore with pam --incmo.

  • DFPCMO Contains orbital coefficients in human-readable text format, and will be used for restarting the SCF procedure. Generated with the .PCMOUT keyword.

  • 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.