Output CLUSTER and FRMORB

Question

Output CLUSTER and FRMORB

theonov13 opened this issue 4 years ago · comments

Sebastian Schwalbe commented 4 years ago

It would be really nice to control the output level with a switch in the input.

output = NRLMOL -> CLUSTER, FRMORB
output = PyFLOSIC -> FODMC_GUESS.xyz

This would give the user maximum control of the output.

Kai Trepte · Answer 1 · Fri Nov 06 2020 03:03:54 GMT+0800 (China Standard Time)

This is now adjusted. There are two new keywords for the Fortran call, output_mode and output_name.
output_mode can be NRLMOL or PyFLOSIC. output_name defines the .xyz file in PyFLOSIC.