use accu_hess #969
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use accu_hess #969
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Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
awvwgk
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Feb 24, 2024
src/hessian.F90
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| @@ -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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Nice catch, thanks! (ceb0d22)
Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
awvwgk
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Feb 24, 2024
gorges97
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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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set higher SCC accuracy for the numerical hessian calculations (variable
set%accu_hesshas already been defined, but not used).