Printing amplitudes when mrcc is interfaced

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5 years 1 month ago #480 by SBehnle
Dear MRCC developers and users,
i am looking for a simple possibility to print the cc amplitudes when mrcc is interfaced to another program. At the moment, we have a program that writes fort.55 and fort.56 files and then calls dmrcc. On the other hand, when using standalone mrcc with an MINP file, setting verbosity=3 and tprint=0.0, one can obtain all the amplitudes in the output file. What worked in principle was setting up a minimal MINP file with verbosity=3, tprint=0.0 and iface=cfour, then calling dmrcc (which only creates the KEYWD file and exits), then calling goldstone, xmrcc and mrcc by hand. But i really want to avoid this as it might well be that goldstone fails in the first run to optimize the memory usage, so i have to rely on the logic built into dmrcc.
Is there a simple solution that i only have to provide fort.55, fort.56 (and possibly another file), call dmrcc and still can obtain amplitudes (and the corresponding orbitals) in clear text?
Best regards,
Stefan

PS extracting amplitudes from fort.16 should in principle be possible but i didn't understand the loop structure when xmrcc decides to use the MRCC(X) branch instead of the CC(X) branch.

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5 years 1 month ago #481 by kallay
Dear Stefan,
The solution is simple. In addition to the tprint and iface (and mem) keywords you should also set calc=CCSD (or whatever calculation you need). Then, if dmrcc is executed, goldstone, xmrcc, and mrcc will be called automatically.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: SBehnle

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5 years 1 month ago #482 by SBehnle
Dear Prof. Kallay,
works like a charm, many thanks. You probably saved part of my master thesis... :thumbs up:
Best regards,
Stefan Behnle

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