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https://github.com/pfloos/quack
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add dynamic BSE2@GW
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6d4199f989
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@ -11,9 +11,9 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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95
src/GW/BSE2_GW_A_matrix_dynamic.f90
Normal file
95
src/GW/BSE2_GW_A_matrix_dynamic.f90
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@ -0,0 +1,95 @@
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subroutine BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_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,nC,nO,nV,nR,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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double precision,intent(in) :: OmBSE
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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) :: A_dyn(nS,nS)
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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! A_dyn(:,:) = 0d0
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! ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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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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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 = 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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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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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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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 = 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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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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enddo
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do k=nC+1,nO
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do l=nC+1,nO
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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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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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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 BSE2_GW_A_matrix_dynamic
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@ -1,4 +1,5 @@
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subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY)
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subroutine Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW, &
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dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY,W,A_stat)
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! Compute dynamical effects via perturbation theory for BSE
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@ -7,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
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! Input variables
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logical,intent(in) :: BSE2
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logical,intent(in) :: dTDA
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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@ -24,6 +26,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
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double precision,intent(in) :: OmBSE(nS)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: A_stat(nS,nS)
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! Local variables
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@ -85,8 +89,10 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
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call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),Ap_dyn,ZAp_dyn)
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if(BSE2) call BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),Ap_dyn,ZAp_dyn,W)
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
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OmDyn(ia) = dot_product(X,matmul( Ap_dyn,X))
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OmDyn(ia) = dot_product(X,matmul( Ap_dyn - A_stat,X))
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else
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@ -119,9 +119,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
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call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
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end if
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end if
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@ -159,8 +159,8 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
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end if
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end if
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@ -45,6 +45,7 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: W(:,:,:,:)
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double precision,allocatable :: KA2_sta(:,:)
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! Output variables
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@ -52,8 +53,10 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Memory allocation
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),KA_sta(nS,nS), &
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KB_sta(nS,nS),KA2_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
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KA2_sta(:,:) = 0d0
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!---------------------------------
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! Compute (singlet) RPA screening
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@ -92,8 +95,8 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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if(dBSE) then
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call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
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end if
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end if
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@ -123,8 +126,8 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
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end if
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