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https://github.com/pfloos/quack
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@ -265,9 +265,13 @@ program QuAcK
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if(doMP2F12) then
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call cpu_time(start_MP2F12)
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! Memory allocation for one- and two-electron integrals
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allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas))
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! Read integrals
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call read_F12_integrals(nBas,S,ERI_AO_basis,F12,Yuk,FC)
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call MP2F12(nBas,nC,nO,nV,ERI_AO_basis,F12,Yuk,FC,ERHF,eHF,cHF)
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call cpu_time(end_MP2F12)
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@ -366,7 +370,6 @@ program QuAcK
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if(doGF2) then
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call cpu_time(start_GF2)
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! call GF2(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
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call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
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call cpu_time(end_GF2)
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@ -506,11 +509,6 @@ program QuAcK
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nMC,nEq,nWalk,dt,nPrint, &
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nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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Norm,EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
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! call MCMP2(.false.,doDrift,nBas,nEl,nC,nO,nV,cHF,eHF,EcMP2, &
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! nMC,nEq,nWalk,dt,nPrint, &
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! nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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! TrialType,Norm,cTrial,gradient,hessian, &
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! EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
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call cpu_time(end_MCMP2)
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t_MCMP2 = end_MCMP2 - start_MCMP2
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33
src/QuAcK/phys_to_chem_ERI.f90
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33
src/QuAcK/phys_to_chem_ERI.f90
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@ -0,0 +1,33 @@
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subroutine phys_to_chem_ERI(nBas,ERI)
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! Antisymmetrize ERIs
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(inout):: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: p,q,r,s
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double precision,allocatable :: cERI(:,:,:,:)
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allocate(cERI(nBas,nBas,nBas,nBas))
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do p=1,nBas
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do q=1,nBas
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do r=1,nBas
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do s=1,nBas
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cERI(p,q,r,s) = ERI(p,r,q,s)
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enddo
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enddo
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enddo
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enddo
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ERI(:,:,:,:) = cERI(:,:,:,:)
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end subroutine phys_to_chem_ERI
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