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Initialize some variables for xtb/iff test #1189

Merged
merged 4 commits into from
Feb 11, 2025
Merged

Initialize some variables for xtb/iff test #1189

merged 4 commits into from
Feb 11, 2025

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foxtran
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@foxtran foxtran commented Feb 10, 2025

I have initialized some variables with zeros.

  • er for later call goedecker_chrgeq where er is inout,
  • sigma for later call repulsionEnGrad where sigma is inout,
  • dum for later call d4_gradient where energy=dum is inout,
  • arrays in local.f90 mostly for ecent by similar reasons

@foxtran
Initialize er
7d063f3 
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
@foxtran
Initialize sigma
831d2b6 
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
@foxtran
Initialize dummy energy
b4d0f54 
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
@foxtran
Initialize arrays with zero
36741ae 
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
@Albkat Albkat merged commit c8c187c into grimme-lab:main Feb 11, 2025
17 checks passed
@foxtran foxtran deleted the fix/uninitialized branch February 12, 2025 12:23
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@Albkat Albkat Albkat approved these changes

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@foxtran @Albkat