implemented -bhess option in xtb thermo submodule #1004
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Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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Why do we need |
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The xtb thermo module can save you the computation time to recompute the hessian. At the moment, xtb thermo gives wrong thermostatistical contributions if it is used for the hessian of an SPH calculation. |
src/prog/thermo.f90
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| alp1=1.27_wp | ||
| alp2=1.5d-4 |
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Can we avoid using fixed float point numbers?
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Or is the whole function "copied" from the bhess workflow?
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I just "copied" the function from the bhess workflow. Otherwise the bhess subroutine has to be also rewritten to avoid this "double code".
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Can you highlight which lines of code from src/hessian.f90 are actually relevant and could be "recycled" here? So that we can think about putting these parts of the code into single functions that could be reused in this project. I'd strongly speak against implementing doubled code using fixed float point parameters (which is in itself already a bit of bad practice), if we can avoid it.
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It looks like it is mainly lines 397-416 from the updated hessian.F90 that could be reused here fairly easily.
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Frequencies of the hessian file need to be scaled to remove the frequency shift caused by the bias RMSD potential. With the --bhess flag, xtb thermo now reads in an hessian_sph file from a previous xTB SPH calculation and scales the frequencies accordingly to reproduce the thermo contributions of the xTB SPH calculation.