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fix bug in UHF

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This commit is contained in:
Pierre-Francois Loos 2022-01-17 15:12:45 +01:00
parent 16431bcd33
commit 0196fc3a4e
2 changed files with 3 additions and 3 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F T F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
src/HF/UHF.f90
View File

@ -253,7 +253,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
! Compute Vx for post-HF calculations ! Compute Vx for post-HF calculations
do ispin=1,nspin do ispin=1,nspin
call exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin)) call mo_fock_exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin))
end do end do
end subroutine UHF end subroutine UHF