writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) #828
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marcelmbn
commented
Jun 27, 2023
marcelmbn
commented
- write xtbopt.xyz constantly in the external driver mode so that not only "coord"-based external methods can be used for geometry optimization.
- nicer formatting
…r for each step depending on the original filetype
Update to latest development.
…ecessarily has to be negative (-> exactly zero should also be okay)
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Additional comment regarding the commit 7468cc9: |
Merge latest developments.
Co-authored-by: Sebastian Ehlert <[email protected]>
src/extern/driver.f90
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| write(env%unit,'(/,a,1x,a,/)') & | ||
| "updated geometry written to:",tmpname |
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This output should be guarded by printlevel > 0
src/extern/driver.f90
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| end if | ||
| if (.not. cache) then | ||
| call wrtm(mol%n, mol%at, mol%xyz) | ||
| call generateFileName(tmpname, 'xtbopt', extension, mol%ftype) |
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We use xtbopt for the final optimized structure, but this routine can be called from a single point or hessian calculation. Better use a more neutral filename here.
src/extern/driver.f90
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| energy = 0.0_wp | ||
| gradient(:, :) = 0.0_wp | ||
| sigma(:, :) = 0.0_wp | ||
| hlgap = 0.0_wp | ||
| efix = 0.0_wp | ||
| dipole(:) = 0.0_wp | ||
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| write(*,*) printlevel | ||
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This is probably a debug line, that should be removed.
src/extern/driver.f90
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| if (cache) then | ||
| if (printlevel > 0) & |
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This could be a single if statement instead of a nested one.
…ion (including nicer printout) (grimme-lab#828) * writing updated coord AND xtbopt.xyz during external driver optimization * resolved formatting error * removed deprecated 'wrtm' call and included a general structure writer for each step depending on the original filetype * more detailed printout and default setting of cache variable * Modified convergence condition such that the energy change does not necessarily has to be negative (-> exactly zero should also be okay) * Update src/extern/driver.f90 Co-authored-by: Sebastian Ehlert <[email protected]> * more neutral structure file name and guarded printout * Removed debug printout and merged nested if loops --------- Co-authored-by: Sebastian Ehlert <[email protected]> Signed-off-by: Johannes Gorges <[email protected]>
