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https://github.com/pfloos/quack
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GF clean up
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@ -7,7 +7,7 @@
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# CIS/TDHF/BSE: singlet triplet
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T T
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# GF: maxSCF thresh DIIS n_diis lin renorm
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256 0.00001 T 5 T 3
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256 0.00001 T 5 F 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F T 0.000
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# ACFDT: AC Kx XBS
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@ -19,6 +19,7 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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! Local variables
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double precision :: eps
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double precision :: VV
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double precision,allocatable :: eGF2(:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Z(:)
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@ -41,39 +42,6 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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! Frequency-dependent second-order contribution
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Bpp(:,:) = 0d0
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = eGF2(p) + e0(a) - e0(i) - e0(j)
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Bpp(p,1) = Bpp(p,1) &
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+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps
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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 p=nC+1,nBas-nR
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = eGF2(p) + e0(i) - e0(a) - e0(b)
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Bpp(p,2) = Bpp(p,2) &
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+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps
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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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! Compute the renormalization factor
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Z(:) = 0d0
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do p=nC+1,nBas-nR
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@ -81,9 +49,10 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = eGF2(p) + e0(a) - e0(i) - e0(j)
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Z(p) = Z(p) - (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps**2
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eps = e0(p) + e0(a) - e0(i) - e0(j)
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VV = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)
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Bpp(p,1) = Bpp(p,1) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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end do
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end do
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@ -95,16 +64,17 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = eGF2(p) + e0(i) - e0(a) - e0(b)
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Z(p) = Z(p) - (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps**2
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eps = e0(p) + e0(i) - e0(a) - e0(b)
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VV = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)
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Bpp(p,2) = Bpp(p,2) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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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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Z(:) = 1d0/(1d0 - Z(:))
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Z(:) = 1d0/(1d0 + Z(:))
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if(linearize) then
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@ -117,6 +87,6 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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end if
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! Print results
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call print_G0F2(nBas,nO,e0,eGF2)
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call print_G0F2(nBas,nO,e0,eGF2,Z)
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end subroutine G0F2
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@ -1,4 +1,4 @@
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subroutine print_G0F2(nBas,nO,eHF,eGF2)
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subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
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! Print one-electron energies and other stuff for G0F2
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@ -9,8 +9,9 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2)
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integer,intent(in) :: nO
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF2(nBas)
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double precision,intent(in) :: Z(nBas)
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integer :: x
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integer :: p
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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@ -23,23 +24,23 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2)
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! Dump results
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write(*,*)'-------------------------------------------'
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write(*,*)'--------------------------------------------------------'
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write(*,*)' Frequency-dependent G0F2 calculation'
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write(*,*)'-------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|'
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write(*,*)'-------------------------------------------'
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write(*,*)'--------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|','Z','|'
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write(*,*)'--------------------------------------------------------'
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do x=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|'
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do p=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',p,'|',eHF(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
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enddo
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write(*,*)'-------------------------------------------'
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write(*,*)'--------------------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------'
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write(*,*)'--------------------------------------------------------'
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write(*,*)
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end subroutine print_G0F2
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