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dyn corr for BSE

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This commit is contained in:
Pierre-Francois Loos 2020-04-22 09:55:58 +02:00
parent a2c2eb32b5
commit e855727d8a
4 changed files with 32 additions and 27 deletions
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8
src/QuAcK/Bethe_Salpeter.f90
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@ -57,8 +57,8 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), & call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin)) XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
end if end if
@ -82,8 +82,8 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), & call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin)) XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
end if end if

10
src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90
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@ -11,7 +11,7 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: OmBSE(nS) double precision,intent(in) :: OmBSE
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables ! Local variables
@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
chi = 0d0 chi = 0d0
do kc=1,nS do kc=1,nS
eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2 eps = (OmBSE - OmRPA(kc))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) - OmRPA(kc))/eps chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc))/eps
eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2 eps = (OmBSE + OmRPA(kc))**2 + eta**2
chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) + OmRPA(kc))/eps chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE + OmRPA(kc))/eps
enddo enddo

10
src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90
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@ -11,7 +11,7 @@ subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: OmBSE(nS) double precision,intent(in) :: OmBSE
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables ! Local variables
@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
chi = 0d0 chi = 0d0
do kc=1,nS do kc=1,nS
eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2 eps = (OmBSE - OmRPA(kc))**2 + eta**2
chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) - OmRPA(kc))/eps chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE - OmRPA(kc))/eps
eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2 eps = (OmBSE + OmRPA(kc))**2 + eta**2
chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) + OmRPA(kc))/eps chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE + OmRPA(kc))/eps
enddo enddo

31
src/QuAcK/BSE_dynamic_perturbation.f90 → src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
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@ -1,4 +1,4 @@
subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho) subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho)
! Compute dynamical effects via perturbation theory for BSE ! Compute dynamical effects via perturbation theory for BSE
@ -35,22 +35,27 @@ subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,
write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,*) '-----------------------------------------------------------------------------------------------------------'
write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)' write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)'
write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,*) '-----------------------------------------------------------------------------------------------------------'
do ia=1,min(nS,maxS)
do ia=1,maxS X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
X(:) = 0.5d0*(XpY(:,ia) + XmY(:,ia)) call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:))
Y(:) = 0.5d0*(XpY(:,ia) - XmY(:,ia))
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),A_dyn(:,:)) if(TDA) then
if(TDA) then OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
B_dyn(:,:) = 0d0
else
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),B_dyn(:,:))
end if
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) - dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) & else
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) - dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:))
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
- dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
end if
write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV
@ -58,4 +63,4 @@ subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,
write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,*) '-----------------------------------------------------------------------------------------------------------'
write(*,*) write(*,*)
end subroutine BSE_dynamic_perturbation end subroutine Bethe_Salpeter_dynamic_perturbation