diff --git a/src/QuAcK/Bethe_Salpeter.f90 b/src/QuAcK/Bethe_Salpeter.f90 index ba77a3a..1ffe1b0 100644 --- a/src/QuAcK/Bethe_Salpeter.f90 +++ b/src/QuAcK/Bethe_Salpeter.f90 @@ -57,8 +57,8 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & ! Compute dynamic correction for BSE via perturbation theory - call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), & - XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin)) + call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), & + XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin)) end if @@ -82,8 +82,8 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & ! Compute dynamic correction for BSE via perturbation theory - call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), & - XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin)) + call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), & + XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin)) end if diff --git a/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 index b456b66..e8d8310 100644 --- a/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 +++ b/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 @@ -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) :: lambda 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) ! Local variables @@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA, chi = 0d0 do kc=1,nS - eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2 - chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) - OmRPA(kc))/eps + eps = (OmBSE - OmRPA(kc))**2 + eta**2 + chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc))/eps - eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2 - chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) + OmRPA(kc))/eps + eps = (OmBSE + OmRPA(kc))**2 + eta**2 + chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE + OmRPA(kc))/eps enddo diff --git a/src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90 index 8b46d84..d6950df 100644 --- a/src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90 +++ b/src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90 @@ -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) :: lambda 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) ! Local variables @@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA, chi = 0d0 do kc=1,nS - eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2 - chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) - OmRPA(kc))/eps + eps = (OmBSE - OmRPA(kc))**2 + eta**2 + chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE - OmRPA(kc))/eps - eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2 - chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) + OmRPA(kc))/eps + eps = (OmBSE + OmRPA(kc))**2 + eta**2 + chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE + OmRPA(kc))/eps enddo diff --git a/src/QuAcK/BSE_dynamic_perturbation.f90 b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 similarity index 68% rename from src/QuAcK/BSE_dynamic_perturbation.f90 rename to src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 index 63dc325..befd12b 100644 --- a/src/QuAcK/BSE_dynamic_perturbation.f90 +++ b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 @@ -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 @@ -35,22 +35,27 @@ subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY, write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)' 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)) - Y(:) = 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(:,:)) - 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 - 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(:))) - 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(:))) + else + + 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 @@ -58,4 +63,4 @@ subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY, write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,*) -end subroutine BSE_dynamic_perturbation +end subroutine Bethe_Salpeter_dynamic_perturbation