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https://github.com/pfloos/quack
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testing some modifications
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@ -111,11 +111,20 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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- 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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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
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! if (iEns.ne.2) then
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EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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! end if
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end do
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end do
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! if (nO(2) > 1) then
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! EJ(3,2) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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! else
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! EJ(3,2) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
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! end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Checking Hartree contributions for each individual states
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! Checking Hartree contributions for each individual states
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -134,7 +143,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Individual exchange energy
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! Individual exchange energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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print*,'old Ex(2,2)=',Ex(2,2)
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do iEns=1,nEns
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do iEns=1,nEns
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do ispin=1,nspin
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do ispin=1,nspin
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call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
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call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
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@ -142,6 +151,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
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rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
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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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print*,'new Ex(2,2)=',Ex(2,2)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Checking exchange contributions for each individual states
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! Checking exchange contributions for each individual states
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