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use accu_hess #969

Merged
merged 2 commits into from
Feb 25, 2024
Merged

use accu_hess #969

merged 2 commits into from
Feb 25, 2024

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Albkat
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@Albkat Albkat commented Feb 23, 2024

set higher SCC accuracy for the numerical hessian calculations (variable set%accu_hess has already been defined, but not used).

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
src/hessian.F90 Outdated
@@ -176,6 +176,7 @@ subroutine numhess( &
call axis(mol%n,mol%at,mol%xyz,aa,bb,cc)
if(cc.lt.1.d-10) res%linear=.true.
step2=0.5_wp/step
calc%accuracy=set%accu_hess
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Should this be reset after the hessian calculation?

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@Albkat Albkat Feb 24, 2024

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Nice catch, thanks! (ceb0d22)

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
@Albkat Albkat merged commit 19b99ed into grimme-lab:main Feb 25, 2024
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@Albkat Albkat deleted the accu_hess branch February 25, 2024 22:23
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* use accu_hess

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>

* reset calc%accuracy after hessian

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>

---------

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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2 participants