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https://github.com/pfloos/quack
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BSE2
This commit is contained in:
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9a0c7bfac7
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b72a23fc98
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@ -11,9 +11,9 @@
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# RPA RPAx ppRPA
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F T F
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# G0F2 evGF2 G0F3 evGF3
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T F F F
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F F F F
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# G0W0 evGW qsGW
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F F F
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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96
src/QuAcK/BSE2.f90
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96
src/QuAcK/BSE2.f90
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subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: TDA
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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double precision,intent(in) :: eta
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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) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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logical :: evDyn = .false.
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integer :: ispin
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double precision,allocatable :: OmBSE(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: XmY(:,:,:)
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double precision :: rho
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! Output variables
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double precision,intent(out) :: EcBSE(nspin)
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! Memory allocation
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allocate(OmBSE(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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!-------------------
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! Singlet manifold
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!-------------------
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if(singlet_manifold) then
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ispin = 1
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EcBSE(ispin) = 0d0
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! Compute BSE2 excitation energies
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, &
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rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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if(evDyn) then
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! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
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! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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end if
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!-------------------
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! Triplet manifold
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!-------------------
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if(triplet_manifold) then
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ispin = 2
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EcBSE(ispin) = 0d0
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! Compute BSE2 excitation energies
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, &
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rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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if(evDyn) then
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! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
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! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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end if
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end subroutine BSE2
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76
src/QuAcK/BSE2_A_matrix_dynamic.f90
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76
src/QuAcK/BSE2_A_matrix_dynamic.f90
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subroutine BSE2_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_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) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: maxS
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: A_dyn(nS,nS)
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! Initialization
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A_dyn(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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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 = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,maxS
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eps = OmRPA(kc)**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine BSE2_A_matrix_dynamic
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66
src/QuAcK/BSE2_ZA_matrix_dynamic.f90
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66
src/QuAcK/BSE2_ZA_matrix_dynamic.f90
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subroutine BSE2_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,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) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: maxS
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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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 = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2
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enddo
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine BSE2_ZA_matrix_dynamic
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117
src/QuAcK/BSE2_dynamic_perturbation.f90
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117
src/QuAcK/BSE2_dynamic_perturbation.f90
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@ -0,0 +1,117 @@
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subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,XpY,XmY)
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! Compute dynamical effects via perturbation theory for BSE
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: TDA
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double precision,intent(in) :: eta
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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) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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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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! Local variables
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logical :: dTDA = .false.
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integer :: ia
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integer,parameter :: maxS = 10
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double precision :: gapGF
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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: ZDyn(:)
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: Ap_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: ZAp_dyn(:,:)
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double precision,allocatable :: ZAm_dyn(:,:)
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double precision,allocatable :: Bp_dyn(:,:)
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double precision,allocatable :: Bm_dyn(:,:)
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double precision,allocatable :: ZBp_dyn(:,:)
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double precision,allocatable :: ZBm_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS),ZBp_dyn(nS,nS),ZBm_dyn(nS,nS))
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gapGF = eGF(nO+1) - eGF(nO)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static 2nd-order Bethe-Salpeter excitation energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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do ia=1,min(nS,maxS)
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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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! First-order correction
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if(dTDA) then
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! Resonant part of the BSE correction for dynamical TDA
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call BSE2_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia),Ap_dyn(:,:))
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! Renormalization factor of the resonant parts for dynamical TDA
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call BSE2_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia),ZAp_dyn(:,:))
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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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else
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! Resonant and anti-resonant part of the BSE correction
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! call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia), &
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! Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
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! Renormalization factor of the resonant and anti-resonant parts
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! call Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia), &
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! ZAp_dyn(:,:),ZAm_dyn(:,:),ZBp_dyn(:,:),ZBm_dyn(:,:))
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ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) &
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- dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) &
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- dot_product(Y(:),matmul(ZBm_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
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- dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) &
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- dot_product(Y(:),matmul(Bm_dyn(:,:),X(:)))
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end if
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ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
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OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
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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,ZDyn(ia)
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if(OmBSE(ia) > gapGF) write(*,*) ' !!! BSE2 neutral excitation larger than the GF2 gap !!! '
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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine BSE2_dynamic_perturbation
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