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initialize egas https://github.com/nwchemgit/nwchem/issues/1101

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edoapra 2025-03-18 17:33:34 -07:00
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src/nwdft/scf_dft/dft_scf.F
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@ -258,6 +258,7 @@ c == initialize DIIS call counter ==
icall(2) = 0
c
gcds = 0.d0
egas = 0d0
do_cosmo_vem = 0
istep_cosmo_vem = 0
do_cosmo_smd = .false.