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Fixed silly bug search chem_pot done N2

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This commit is contained in:
Mauricio Rodriguez-Mayorga 2025-02-06 16:32:08 +01:00
parent de42425683
commit 1f8757afb6
2 changed files with 2 additions and 2 deletions
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2
src/HF/fermi_dirac_occ.f90
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@ -62,7 +62,7 @@ subroutine fermi_dirac_occ(nO,nOrb,thrs_N,temperature,chem_pot,Occ,eHF)
'|',trace_1rdm,'|',chem_pot,'|'
if( abs(trace_1rdm-nO) > abs(trace_old-nO) .and. .not.backward ) then
backward=.true.
chem_pot = chem_pot - 2d0*delta_chem_pot
chem_pot = chem_pot - delta_chem_pot
delta_chem_pot=-delta_chem_pot
endif
enddo

2
src/HF/fix_chem_pot.f90
View File

@ -73,7 +73,7 @@ subroutine fix_chem_pot(nO,nOrb,nOrb2,nSCF,thrs_N,trace_1rdm,chem_pot,H_hfb,cp,R
'|',trace_1rdm,'|',chem_pot,'|',grad_electrons,'|'
if( abs(trace_1rdm-nO) > abs(trace_old-nO) .and. .not.backward ) then
backward=.true.
chem_pot = chem_pot - 2d0*delta_chem_pot
chem_pot = chem_pot - delta_chem_pot
delta_chem_pot=-delta_chem_pot
endif
enddo