ONIOM results #917
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ONIOM results #917
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Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
MtoLStoN
approved these changes
Nov 28, 2023
| @@ -958,6 +958,9 @@ subroutine xtbMain(env, argParser) | |||
| type is(TxTBCalculator) | |||
| call write_energy(env%unit,res,fres, & | |||
| & (set%runtyp.eq.p_run_hess).or.(set%runtyp.eq.p_run_ohess).or.(set%runtyp.eq.p_run_bhess)) | |||
| type is(TOniomCalculator) | |||
| call write_energy_oniom(env%unit,res,fres, & | |||
| & (set%runtyp.eq.p_run_hess).or.(set%runtyp.eq.p_run_ohess.or.(set%runtyp.eq.p_run_bhess))) | |||
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This has no effect on functionality of course, but is there a specific reason why you added the brackets like that?
gorges97
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Mar 27, 2024
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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add ONIOM specific property printout
Thanks @benbaed for the hint.