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https://github.com/pfloos/quack
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commit before removing restricted obselete routines
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@ -22,8 +22,8 @@
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -50,7 +50,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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double precision :: rcond(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: EH(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: dipole(ncart)
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@ -250,7 +250,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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! Build Coulomb repulsion
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do ispin=1,nspin
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call hartree_coulomb(nBas,Pw(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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end do
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! Compute exchange potential
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@ -327,10 +327,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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EJ(2) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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+ 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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call unrestricted_hartree_energy(nBas,Pw,J,EH)
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! Exchange energy
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@ -346,7 +343,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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! Total energy
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Ew = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
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Ew = sum(ET(:)) + sum(EV(:)) + sum(EH(:)) + sum(Ex(:)) + sum(Ec(:))
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! Check the grid accuracy by computing the number of electrons
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@ -382,7 +379,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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! Compute final KS energy
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call dipole_moment(nBas,Pw(:,:,1)+Pw(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_UKS(nBas,nEns,nO,S,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
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call print_UKS(nBas,nEns,nO,S,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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! Compute Vxc for post-HF calculations
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@ -1,33 +0,0 @@
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subroutine hartree_coulomb(nBas,P,ERI,J)
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! Compute Coulomb matrix
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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(in) :: P(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: mu,nu,la,si
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! Output variables
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double precision,intent(out) :: J(nBas,nBas)
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J = 0d0
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do si=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do mu=1,nBas
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J(mu,nu) = J(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
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enddo
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enddo
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enddo
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enddo
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end subroutine hartree_coulomb
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@ -1,4 +1,4 @@
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subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
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subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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! Print one- and two-electron energies and other stuff for KS calculation
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@ -17,7 +17,7 @@ subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EJ(nsp)
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double precision,intent(in) :: EH(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: Ew
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@ -69,14 +69,14 @@ subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
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write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EH(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EH(1) + Ex(1) + Ec(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EH(2) + Ec(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EH(3) + Ex(2) + Ec(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EH(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EH(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EH(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EH(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
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@ -117,11 +117,12 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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! Individual Hartree energy
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!------------------------------------------------------------------------
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do ispin=1,nspin
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call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
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end do
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! do iEns=1,nEns
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! do ispin=1,nspin
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! call hartree_coulomb(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
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! end do
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! if(doNcentered) then
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!
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@ -139,7 +140,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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! EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
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! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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! LZH(ispin) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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! EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
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! + trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
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