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dynamical correction for BSE@GT
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136
src/MBPT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
Normal file
136
src/MBPT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
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@ -0,0 +1,136 @@
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subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV, &
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Omega1,Omega2,rho1,rho2, &
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eT,eGT,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamical effects via perturbation theory for BSE@GT
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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) :: dTDA
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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: eT(nBas)
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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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) :: Omega1(nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: ia
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integer,parameter :: maxS = 10
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double precision :: gapGT
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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 :: ZAp_dyn(:,:)
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double precision,allocatable :: Bp_dyn(:,:)
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double precision,allocatable :: ZBp_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: ZAm_dyn(:,:)
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double precision,allocatable :: Bm_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),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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write(*,*)
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end if
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gapGT = eGT(nO+1) - eGT(nO)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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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(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GT gap = ',gapGT*HaToeV,' eV'
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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 dynamic_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia),Ap_dyn)
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! Renormalization factor of the resonant parts for dynamical TDA
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call dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,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 dynamic_Tmatrix_TAB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,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 dynamic_Tmatrix_ZAB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,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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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation
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88
src/MBPT/dynamic_Tmatrix_A.f90
Normal file
88
src/MBPT/dynamic_Tmatrix_A.f90
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@ -0,0 +1,88 @@
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subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,A_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT
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implicit none
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include 'parameters.h'
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! Input variables
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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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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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! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
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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))
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! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
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! eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
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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 dynamic_Tmatrix_A
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78
src/MBPT/dynamic_Tmatrix_ZA.f90
Normal file
78
src/MBPT/dynamic_Tmatrix_ZA.f90
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@ -0,0 +1,78 @@
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subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,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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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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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))
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! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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! eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**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 dynamic_Tmatrix_ZA
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