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dBSE@GT

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This commit is contained in:
Pierre-Francois Loos 2021-10-17 10:06:57 +02:00
parent af73b5bfdb
commit 35d31cf705
4 changed files with 8 additions and 10 deletions
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8
src/MBPT/Bethe_Salpeter_Tmatrix.f90
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@ -143,8 +143,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) ! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
else else
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,Omega1s,Omega2s,rho1s,rho2s, & call Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,Omega1s,Omega2s,rho1s,rho2s, &
eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
end if end if
end if end if
@ -182,8 +182,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) ! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
else else
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,Omega1t,Omega2t,rho1t,rho2t, & call Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,Omega1t,Omega2t,rho1t,rho2t, &
eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
end if end if
end if end if

6
src/MBPT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
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@ -1,7 +1,5 @@
subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV, & subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,Omega2,rho1,rho2, &
Omega1,Omega2,rho1,rho2, &
eT,eGT,dipole_int,OmBSE,XpY,XmY) eT,eGT,dipole_int,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE@GT ! Compute dynamical effects via perturbation theory for BSE@GT
implicit none implicit none
@ -90,7 +88,7 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
! Resonant part of the BSE correction for dynamical TDA ! Resonant part of the BSE correction for dynamical TDA
call dynamic_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia),Ap_dyn) call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia),Ap_dyn)
! Renormalization factor of the resonant parts for dynamical TDA ! Renormalization factor of the resonant parts for dynamical TDA

2
src/MBPT/dynamic_Tmatrix_A.f90
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@ -77,7 +77,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
end do end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) - lambda*chi
end do end do
end do end do

2
src/MBPT/dynamic_Tmatrix_ZA.f90
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@ -63,7 +63,7 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + lambda*chi
end do end do
end do end do