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https://github.com/pfloos/quack
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include B term in phBSE2@GW
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d7e059c330
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6cc9802d00
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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F T F T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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T F F T T
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T T F T T
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@ -6,7 +6,11 @@ subroutine GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nR,nS
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS)
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@ -1,4 +1,4 @@
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subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_dyn)
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subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,KA_dyn,ZA_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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@ -7,7 +7,12 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eGW(nBas)
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@ -21,14 +26,14 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
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! Output variables
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double precision,intent(out) :: A_dyn(nS,nS)
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double precision,intent(out) :: KA_dyn(nS,nS)
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Build dynamic A matrix
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jb = 0
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!$omp parallel do default(private) shared(A_dyn,ZA_dyn,OmBSE,W,num,dem,eGW,nO,nBas,eta,nC,nR)
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!$omp parallel do default(private) shared(KA_dyn,ZA_dyn,OmBSE,W,num,dem,eGW,nO,nBas,eta,nC,nR)
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = (b-nO) + (j-1)*(nBas-nO)
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@ -44,13 +49,13 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
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dem = OmBSE - eGW(a) - eGW(c) + eGW(k) + eGW(j)
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num = 2d0*W(j,k,i,c)*W(a,c,b,k)
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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KA_dyn(ia,jb) = KA_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE + eGW(i) - eGW(c) + eGW(k) - eGW(b)
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num = 2d0*W(j,c,i,k)*W(a,k,b,c)
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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KA_dyn(ia,jb) = KA_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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enddo
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@ -62,7 +67,7 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
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dem = OmBSE + eGW(i) + eGW(j) - eGW(c) - eGW(d)
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num = 2d0*W(a,j,c,d)*W(c,d,i,b)
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A_dyn(ia,jb) = A_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
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KA_dyn(ia,jb) = KA_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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enddo
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@ -74,7 +79,7 @@ subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,
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dem = OmBSE - eGW(a) - eGW(b) + eGW(k) + eGW(l)
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num = 2d0*W(a,j,k,l)*W(k,l,i,b)
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A_dyn(ia,jb) = A_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
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KA_dyn(ia,jb) = KA_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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88
src/GW/GW_phBSE2_dynamic_kernel_B.f90
Normal file
88
src/GW/GW_phBSE2_dynamic_kernel_B.f90
Normal file
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@ -0,0 +1,88 @@
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subroutine GW_phBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,eGW,W,KB_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eGW(nBas)
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! Local variables
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double precision :: num,dem
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc,k,c,l,d
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! Output variables
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double precision,intent(out) :: KB_dyn(nS,nS)
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! Build dynamic B matrix
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jb = 0
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!$omp parallel do default(private) shared(KB_dyn,W,num,dem,eGW,nO,nBas,eta,nC,nR)
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = (b-nO) + (j-1)*(nBas-nO)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = (a-nO) + (i-1)*(nBas-nO)
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = - eGW(a) - eGW(c) + eGW(k) + eGW(j)
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num = 2d0*W(b,k,i,c)*W(a,c,j,k)
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KB_dyn(ia,jb) = KB_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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dem = + eGW(i) - eGW(c) + eGW(k) - eGW(b)
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num = 2d0*W(b,c,i,k)*W(a,k,j,c)
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KB_dyn(ia,jb) = KB_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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enddo
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enddo
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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dem = + eGW(i) + eGW(j) - eGW(c) - eGW(d)
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num = 2d0*W(a,b,c,d)*W(c,d,i,j)
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KB_dyn(ia,jb) = KB_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
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enddo
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enddo
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do k=nC+1,nO
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do l=nC+1,nO
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dem = - eGW(a) - eGW(b) + eGW(k) + eGW(l)
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num = 2d0*W(a,b,k,l)*W(k,l,i,j)
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KB_dyn(ia,jb) = KB_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
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end do
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end do
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enddo
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enddo
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enddo
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enddo
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!$omp end parallel do
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end subroutine
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@ -7,7 +7,12 @@ subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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@ -7,7 +7,12 @@ subroutine GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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@ -65,7 +65,7 @@ subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,e
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if(dophBSE2) then
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write(*,*)
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write(*,*) '*** Second-order BSE static kernel activated! ***'
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write(*,*) '*** Second-order BSE dynamic kernel activated! ***'
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write(*,*)
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allocate(W(nBas,nBas,nBas,nBas))
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@ -108,6 +108,8 @@ subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,e
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call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,-OmBSE(ia),KAm_dyn,ZAm_dyn)
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call GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,KB_dyn)
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if(dophBSE2) call GW_phBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,eGW,W,KB_dyn)
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! Renormalization factor of the resonant and anti-resonant parts
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
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@ -7,7 +7,12 @@ subroutine GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,KA
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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