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Merge pull request #241 from kgasperich/patch-4

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alpha/beta correction
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Thomas Applencourt 2018-06-12 15:39:37 -05:00 committed by GitHub
commit 318eb9bdae
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plugins/Hartree_Fock/localize_mos.irp.f
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@ -21,7 +21,7 @@ program localize_mos
mo_coef(1,1),size(mo_coef,1),1.d-6,rank) mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
print *, rank print *, rank
if (elec_alpha_num>elec_alpha_num) then if (elec_alpha_num>elec_beta_num) then
W = 0.d0 W = 0.d0
do k=elec_beta_num+1,elec_alpha_num do k=elec_beta_num+1,elec_alpha_num
do j=1,ao_num do j=1,ao_num