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Solvation: egas variable not initialized when do_gasphase=false #1101

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edoapra opened this issue Mar 19, 2025 · 1 comment
Open

Solvation: egas variable not initialized when do_gasphase=false #1101

edoapra opened this issue Mar 19, 2025 · 1 comment
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edoapra commented Mar 19, 2025

Describe the bug
The egas variable is not initialized when do_gasphase is set equal to false in https://github.com/nwchemgit/nwchem/blob/master/src/nwdft/scf_dft/dft_scf.F
Therefore, the value of egas is not properly set when egas is printed at SCF convergence in https://github.com/nwchemgit/nwchem/blob/master/src/solvation/cosmo_smd_output.F
@edoapra edoapra self-assigned this Mar 19, 2025
@edoapra edoapra added the bug label Mar 19, 2025
edoapra added a commit to edoapra/nwchem that referenced this issue Mar 19, 2025
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initialize egas nwchemgit#1101
66dfe82
@edoapra edoapra mentioned this issue Mar 19, 2025
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edoapra added a commit to edoapra/nwchem that referenced this issue Mar 19, 2025
@edoapra
initialize egas nwchemgit#1101
ab5fb80
@edoapra edoapra mentioned this issue Mar 19, 2025
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edoapra added a commit to edoapra/nwchem that referenced this issue Apr 1, 2025
@edoapra
initialize egas nwchemgit#1101
8525d37
@edoapra edoapra mentioned this issue Apr 1, 2025
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edoapra commented Apr 4, 2025

fixed in master and hotfix/7-2-0 branches

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