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https://github.com/pfloos/quack
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evDyn
This commit is contained in:
parent
b823bbcac7
commit
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127
input/basis
127
input/basis
@ -1,64 +1,71 @@
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1 6
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1 9
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S 9
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S 8
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1 9.046000E+03 7.000000E-04
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1 9046.0000000 0.0007000
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2 1.357000E+03 5.389000E-03
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2 1357.0000000 0.0053890
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3 3.093000E+02 2.740600E-02
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3 309.3000000 0.0274060
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4 8.773000E+01 1.032070E-01
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4 87.7300000 0.1032070
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5 2.856000E+01 2.787230E-01
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5 28.5600000 0.2787230
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6 1.021000E+01 4.485400E-01
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6 10.2100000 0.4485400
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7 3.838000E+00 2.782380E-01
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7 3.8380000 0.2782380
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8 7.466000E-01 1.544000E-02
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8 0.7466000 0.0154400
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9 2.248000E-01 -2.864000E-03
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S 8
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S 9
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1 9046.0000000 -0.0001530
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1 9.046000E+03 -1.530000E-04
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2 1357.0000000 -0.0012080
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2 1.357000E+03 -1.208000E-03
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3 309.3000000 -0.0059920
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3 3.093000E+02 -5.992000E-03
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4 87.7300000 -0.0245440
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4 8.773000E+01 -2.454400E-02
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5 28.5600000 -0.0674590
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5 2.856000E+01 -6.745900E-02
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6 10.2100000 -0.1580780
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6 1.021000E+01 -1.580780E-01
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7 3.8380000 -0.1218310
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7 3.838000E+00 -1.218310E-01
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8 0.7466000 0.5490030
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 2.248000E-01 1.000000E+00
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1 0.2248000 1.0000000
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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2 6
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S 9
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1 9.046000E+03 7.000000E-04
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2 1.357000E+03 5.389000E-03
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3 3.093000E+02 2.740600E-02
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4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 2.248000E-01 1.000000E+00
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1 0.0612400 1.0000000
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P 4
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P 3
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1 1.355000E+01 3.991900E-02
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1 13.5500000 0.0399190
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2 2.917000E+00 2.171690E-01
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2 2.9170000 0.2171690
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3 7.973000E-01 5.103190E-01
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3 0.7973000 0.5103190
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 2.185000E-01 1.000000E+00
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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D 1
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1 8.170000E-01 1.0000000
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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@ -27,7 +27,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
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! Local variables
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! Local variables
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logical :: evDyn = .false.
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logical :: evDyn = .true.
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logical :: W_BSE = .false.
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logical :: W_BSE = .false.
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integer :: ispin
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integer :: ispin
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integer :: isp_W
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integer :: isp_W
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@ -79,9 +79,6 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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! call matout(nS,1,X)
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! call matout(nS,1,Y)
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! First-order correction
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! First-order correction
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if(dTDA) then
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if(dTDA) then
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@ -73,6 +73,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
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write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
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write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
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write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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do while(Conv > thresh .and. nSCF < maxSCF)
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -82,7 +83,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A15,I3)') 'Iteration n.',nSCF
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write(*,'(2X,A15,I3)') 'Iteration n.',nSCF
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)'
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Convergence (eV)'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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do ia=1,min(nS,maxS)
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do ia=1,min(nS,maxS)
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@ -116,10 +117,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
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end if
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end if
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write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6)') &
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write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
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ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV
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ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia) + OmDyn(ia) - OmOld(ia))*HaToeV
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if(OmBSE(ia) > gapGW) write(*,*) ' !!! BSE neutral excitation larger than the GW gap !!! '
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end do
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end do
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