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https://github.com/pfloos/quack
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fix eDFT for fractional spin
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input/dft
18
input/dft
@ -6,7 +6,7 @@
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 S51
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666 HF
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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@ -19,20 +19,20 @@
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# Number of states in ensemble (nEns)
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3
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# occupation numbers of orbitals nO and nO+1
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1 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
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1 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
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1 1 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
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1 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
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00 1.00
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0.25 0.0
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# N-centered?
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T
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F
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# Parameters for CC weight-dependent exchange functional
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0.445525 0.0901503 -0.286898
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0.191734 -0.0364788 -0.017035
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0.0 0.0 0.0
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0.0 0.0 0.0
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# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
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2
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@ -1,11 +1,11 @@
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# RHF UHF KS MOM
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T F F F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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F F F F
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# drCCD rCCD lCCD pCCD
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F F F T
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F F F F
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# CIS* CIS(D) CID CISD
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F F F F
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# RPA* RPAx* ppRPA
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@ -1,11 +1,11 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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128 0.0000001 T 5 1 1 T
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128 0.000001 T 5 1 1 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T F
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -13,6 +13,6 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T F T F
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T T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.740848
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H 0.0 0.0 0.741
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@ -4,7 +4,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,n
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! exchange-correlation density-functional theory calculations
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use xc_f90_lib_m
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! use xc_f90_lib_m
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implicit none
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include 'parameters.h'
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@ -92,8 +92,8 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,n
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! Libxc version
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call xc_f90_version(vmajor, vminor, vmicro)
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write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
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! call xc_f90_version(vmajor, vminor, vmicro)
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! write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
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! call xcinfo()
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@ -337,7 +337,6 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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nEl(ispin) = electron_number(nGrid,weight,rhow(:,ispin))
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end do
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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@ -364,12 +363,11 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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end if
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!!!!!
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do iEns=1,nEns
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print*,'occnum=',occnum(1,1,iEns),occnum(2,1,iEns),occnum(1,2,iEns),occnum(2,2,iEns)
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print*,'nel up and down and total=', electron_number(nGrid,weight,&
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rho(:,1,iEns)),electron_number(nGrid,weight,rho(:,2,iEns)),sum(nEl(:))
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end do
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! do iEns=1,nEns
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! print*,'occnum=',occnum(1,1,iEns),occnum(2,1,iEns),occnum(1,2,iEns),occnum(2,2,iEns)
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! print*,'nel up and down and total=', electron_number(nGrid,weight,&
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! rho(:,1,iEns)),electron_number(nGrid,weight,rho(:,2,iEns)),sum(nEl(:))
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! end do
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!!!!!
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! Compute final KS energy
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@ -114,6 +114,7 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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write(*,*) (int(occnum(iBas,2,iEns)),iBas=1,nBas)
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write(*,*)
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end do
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! Read ensemble weights for real physical (fractional number of electrons) ensemble (w1,w2)
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allocate(nEl(nEns))
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@ -123,8 +124,6 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns)
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end do
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end do
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print*,'nEl'
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print*,nEl
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doNcentered = .false.
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@ -164,13 +163,13 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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read(1,*) Cx_choice
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write(*,*)'----------------------------------------------------------'
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write(*,*)' parameters for w1-dependant exchange functional coefficient '
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write(*,*)' parameters for w1-dependent exchange functional coefficient '
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write(*,*)'----------------------------------------------------------'
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call matout(3,1,aCC_w1)
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write(*,*)
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write(*,*)'----------------------------------------------------------'
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write(*,*)' parameters for w2-dependant exchange functional coefficient '
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write(*,*)' parameters for w2-dependent exchange functional coefficient '
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write(*,*)'----------------------------------------------------------'
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call matout(3,1,aCC_w2)
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write(*,*)
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@ -20,6 +20,6 @@ subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
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! Compute HF exchange energy
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Ex = trace_matrix(nBas,matmul(P,Fx))
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Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
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end subroutine unrestricted_fock_exchange_energy
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@ -89,8 +89,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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kappa(iEns) = nEl(iEns)/nEl(1)
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end do
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print*,'test1'
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!------------------------------------------------------------------------
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! Kinetic energy
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!------------------------------------------------------------------------
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@ -104,7 +102,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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end if
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end do
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end do
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print*,'test2'
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!------------------------------------------------------------------------
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! Potential energy
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@ -120,7 +117,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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end do
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end do
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print*,'test3'
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!------------------------------------------------------------------------
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! Individual Hartree energy
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!------------------------------------------------------------------------
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@ -145,7 +141,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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if(doNcentered) EJ(:,iEns) = kappa(iEns)*EJ(:,iEns)
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end do
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print*,'test4'
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!------------------------------------------------------------------------
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! Checking Hartree contributions for each individual states
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!------------------------------------------------------------------------
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@ -174,8 +170,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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end do
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end do
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print*,'test5'
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!------------------------------------------------------------------------
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! Checking exchange contributions for each individual states
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!------------------------------------------------------------------------
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