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rename routine in HF

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This commit is contained in:
Pierre-Francois Loos 2022-01-07 09:56:30 +01:00
parent 0cdf014817
commit 909777c458
4 changed files with 6 additions and 4 deletions
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2
input/methods
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@ -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
T F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
src/HF/RHF.f90
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@ -205,6 +205,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
! Compute Vx for post-HF calculations ! Compute Vx for post-HF calculations
call exchange_potential(nBas,c,K,Vx) call mo_fock_exchange_potential(nBas,c,K,Vx)
end subroutine RHF end subroutine RHF

4
src/HF/exchange_potential.f90 → src/HF/mo_fock_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine exchange_potential(nBas,c,Fx,Vx) subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
! Compute the exchange potential in the MO basis ! Compute the exchange potential in the MO basis
@ -31,4 +31,4 @@ subroutine exchange_potential(nBas,c,Fx,Vx)
end do end do
end do end do
end subroutine exchange_potential end subroutine mo_fock_exchange_potential

2
src/QuAcK/QuAcK.f90
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@ -451,8 +451,10 @@ program QuAcK
ket1 = 1 ket1 = 1
ket2 = 1 ket2 = 1
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO) call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO)
F_MO(:,:) = F_AO(:,:) F_MO(:,:) = F_AO(:,:)
call AOtoMO_transform(nBas,cHF,F_MO) call AOtoMO_transform(nBas,cHF,F_MO)
end if end if
end if end if