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https://github.com/pfloos/quack
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debugging BSE@GT
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parent
afdf87dc58
commit
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3
GoHu
3
GoHu
@ -6,4 +6,7 @@ cp int/ERI.Hu.dat int/ERI.dat
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cp int/Kin.Hu.dat int/Kin.dat
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cp int/Nuc.Hu.dat int/Nuc.dat
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cp int/Ov.Hu.dat int/Ov.dat
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cp int/x.Hu.dat int/x.dat
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cp int/y.Hu.dat int/y.dat
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cp int/z.Hu.dat int/z.dat
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./bin/QuAcK
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@ -13,14 +13,14 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: A_BSE(nS,nS)
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double precision,intent(in) :: B_BSE(nS,nS)
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! Local variables
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double precision :: trace_matrix
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double precision,allocatable :: A(:,:)
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double precision,allocatable :: B(:,:)
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double precision,allocatable :: A_BSE(:,:)
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double precision,allocatable :: B_BSE(:,:)
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double precision,allocatable :: ApB(:,:)
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double precision,allocatable :: AmB(:,:)
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double precision,allocatable :: AmBSq(:,:)
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@ -1,4 +1,4 @@
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subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eT,eGT,EcBSE)
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subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eT,eGT,EcBSE)
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! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
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@ -9,6 +9,9 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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@ -88,11 +91,11 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
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dERI = +1d0
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xERI = +0d0
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI, &
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X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
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if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
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@ -106,11 +109,11 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
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dERI = +1d0
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xERI = -1d0
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, &
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Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI, &
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X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
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if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
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@ -126,12 +129,32 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
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! Compute BSE singlet excitation energies
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call linear_response_Tmatrix(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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!-------------------------------------------------
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! Compute the dynamical screening at the BSE level
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!-------------------------------------------------
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if(dBSE) then
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! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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if(evDyn) then
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! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
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! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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else
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! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
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! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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end if
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end if
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end if
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!-------------------
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@ -145,12 +168,32 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR
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! Compute BSE triplet excitation energies
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call linear_response_Tmatrix(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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!-------------------------------------------------
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! Compute the dynamical screening at the BSE level
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!-------------------------------------------------
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if(dBSE) then
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! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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if(evDyn) then
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! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
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! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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else
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! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
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! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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end if
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end if
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end if
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end subroutine Bethe_Salpeter_Tmatrix
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@ -1,4 +1,4 @@
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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@ -12,7 +12,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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@ -222,7 +222,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
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if(BSE) then
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call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
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call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0T0,EcBSE)
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if(exchange_kernel) then
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@ -257,7 +257,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, &
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eG0T0,EcAC)
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if(exchange_kernel) then
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@ -47,13 +47,16 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do cd=1,nVV
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eps = Omega1(cd)**2 + eta**2
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chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
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print*,rho1(i,j,cd),rho1(a,b,cd)
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enddo
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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print*,rho2(i,j,kl),rho2(a,b,kl)
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enddo
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TA(ia,jb) = TA(ia,jb) + lambda*ERI(i,b,j,a) - 2d0*lambda*chi
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enddo
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