diff --git a/input/methods b/input/methods index 61c5be6..0b7bf09 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - T F F F F + F F F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/HF/RHF.f90 b/src/HF/RHF.f90 index f5a098a..a66f2aa 100644 --- a/src/HF/RHF.f90 +++ b/src/HF/RHF.f90 @@ -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 - call exchange_potential(nBas,c,K,Vx) + call mo_fock_exchange_potential(nBas,c,K,Vx) end subroutine RHF diff --git a/src/HF/exchange_potential.f90 b/src/HF/mo_fock_exchange_potential.f90 similarity index 85% rename from src/HF/exchange_potential.f90 rename to src/HF/mo_fock_exchange_potential.f90 index 9f72ce7..56203c3 100644 --- a/src/HF/exchange_potential.f90 +++ b/src/HF/mo_fock_exchange_potential.f90 @@ -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 @@ -31,4 +31,4 @@ subroutine exchange_potential(nBas,c,Fx,Vx) end do end do -end subroutine exchange_potential +end subroutine mo_fock_exchange_potential diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 48f2189..2959cec 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -451,8 +451,10 @@ program QuAcK ket1 = 1 ket2 = 1 call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO) + F_MO(:,:) = F_AO(:,:) call AOtoMO_transform(nBas,cHF,F_MO) + end if end if