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https://github.com/pfloos/quack
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fix bugs in print in UKS
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@ -1,7 +1,7 @@
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# RHF UHF KS MOM
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T F F F
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# MP2* MP3 MP2-F12
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T F F
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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@ -80,10 +80,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! Dimensions of the pp-RPA linear reponse matrices
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! nOOs = nO*(nO + 1)/2
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! nVVs = nV*(nV + 1)/2
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nOOs = nO*nO
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nVVs = nV*nV
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nOOs = nO*(nO + 1)/2
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nVVs = nV*(nV + 1)/2
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! nOOs = nO*nO
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! nVVs = nV*nV
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nOOt = nO*(nO - 1)/2
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nVVt = nV*(nV - 1)/2
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@ -103,8 +103,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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!----------------------------------------------
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ispin = 1
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! iblock = 1
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iblock = 3
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iblock = 1
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! iblock = 3
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! Compute linear response
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@ -113,8 +113,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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! call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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! call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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!----------------------------------------------
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! alpha-alpha block
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@ -131,8 +131,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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! call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
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! call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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@ -142,12 +142,12 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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SigT(:) = 0d0
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Z(:) = 0d0
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! iblock = 1
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iblock = 3
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iblock = 1
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! iblock = 3
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,sqrt(1d0)*Omega1s,rho1s,sqrt(1d0)*Omega2s,rho2s,EcGM,SigT)
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call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
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@ -155,7 +155,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,sqrt(1.5d0)*rho1t,Omega2t,sqrt(1.5d0)*rho2t,EcGM,SigT)
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call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
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@ -189,8 +189,9 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! Compute the ppRPA correlation energy
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ispin = 1
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iblock = 3
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! iblock = 1
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! iblock = 3
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iblock = 1
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eG0T0,ERI_MO, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
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ispin = 2
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@ -22,8 +22,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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! Local variables
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integer :: k,l
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integer :: c,d
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: p,q
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integer :: ab,cd,ij,kl
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double precision,external :: Kronecker_delta
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@ -47,14 +47,20 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do ab=1,nVV
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! do ab=1,nVV
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ab = 0
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d)))
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+ ERI(p,q,c,d)*X1(cd,ab)
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! + ERI(p,q,c,d)*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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! + (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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@ -63,20 +69,29 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do l=k,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l)))
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+ ERI(p,q,k,l)*Y1(kl,ab)
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! + ERI(p,q,k,l)*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(k,l)))
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! + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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end do
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end do
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do ij=1,nOO
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! do ij=1,nOO
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ij = 0
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do i=nC+1,nO
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do j=i,nO
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ij = ij + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d)))
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+ ERI(p,q,c,d)*X2(cd,ij)
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! + ERI(p,q,c,d)*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(c,d)))
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! + (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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@ -85,11 +100,14 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do l=k,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l)))
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+ ERI(p,q,k,l)*Y2(kl,ij)
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! + ERI(p,q,k,l)*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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! + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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end do
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end do
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end do
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end do
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@ -66,7 +66,7 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
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HOMOb = -huge(0d0)
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if(iHOMOb > 0) HOMOb = eps(iHOMOb,2)
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LUMOb = +huge(0d0)
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if(iLUMOb <= nBas) LUMOb = eps(iLUMOb,1)
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if(iLUMOb <= nBas) LUMOb = eps(iLUMOb,2)
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HOMO = max(HOMOa,HOMOb)
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LUMO = min(LUMOa,LUMOb)
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@ -149,12 +149,12 @@ subroutine print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,
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write(*,'(A40,F16.10,A3)') ' H Levy-Zahariev shift: ',sum(LZH(:)),' au'
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write(*,'(A40,F16.10,A3)') ' x Levy-Zahariev shift: ',sum(LZx(:)),' au'
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write(*,'(A40,F16.10,A3)') ' c Levy-Zahariev shift: ',sum(LZc(:)),' au'
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write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',sum(LZH(:))+sum(LZx(:))+sum(LZx(:)),' au'
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write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',sum(LZH(:))+sum(LZx(:))+sum(LZc(:)),' au'
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write(*,*)
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write(*,'(A40,F16.10,A3)') ' H Levy-Zahariev shift: ',sum(LZH(:))*HaToeV,' eV'
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write(*,'(A40,F16.10,A3)') ' x Levy-Zahariev shift: ',sum(LZx(:))*HaToeV,' eV'
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write(*,'(A40,F16.10,A3)') ' c Levy-Zahariev shift: ',sum(LZc(:))*HaToeV,' eV'
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write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',(sum(LZH(:))+sum(LZx(:))+sum(LZx(:)))*HaToeV,' eV'
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write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',(sum(LZH(:))+sum(LZx(:))+sum(LZc(:)))*HaToeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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