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https://github.com/pfloos/quack
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ppLR in GTpp and GW
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@ -1,4 +1,4 @@
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subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA)
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subroutine GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT
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@ -92,4 +92,4 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,
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!$omp end parallel do
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end subroutine dynamic_Tmatrix_A
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end subroutine
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@ -1,4 +1,4 @@
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subroutine dynamic_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB)
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subroutine GTpp_dynamic_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB)
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! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT
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@ -88,4 +88,4 @@ subroutine dynamic_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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end do
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end do
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end subroutine dynamic_Tmatrix_B
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end subroutine
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@ -134,8 +134,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
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call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
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if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
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isp_T = 2
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iblock = 4
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@ -152,16 +152,16 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
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call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
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if(.not.TDA) call Gtpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
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end if
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
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Aph(:,:) = Aph(:,:) + TAt(:,:) + TAs(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + TBt(:,:) + TBs(:,:)
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Aph(:,:) = Aph(:,:) - TAt(:,:) - TAs(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) - TBt(:,:) - TBs(:,:)
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call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY)
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@ -218,8 +218,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
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call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
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if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
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isp_T = 2
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iblock = 4
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@ -236,16 +236,16 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
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call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
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if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
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end if
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
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Aph(:,:) = Aph(:,:) + TAt(:,:) - TAs(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + TBt(:,:) - TBs(:,:)
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Aph(:,:) = Aph(:,:) + TAs(:,:) - TAt(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + TBs(:,:) - TBt(:,:)
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call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY)
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@ -99,8 +99,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
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deallocate(Bpp,Cpp,Dpp)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
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call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab)
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if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
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!----------------------------------------!
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! Compute T-matrix for alpha-alpha block !
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@ -119,8 +119,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
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deallocate(Bpp,Cpp,Dpp)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
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call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa)
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if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
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!------------------!
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! Singlet manifold !
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@ -153,9 +153,9 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
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else
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call Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, &
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dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAab,TAaa)
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call GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, &
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dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAab,TAaa)
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end if
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end if
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@ -193,9 +193,9 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
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else
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call Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, &
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dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAab,TAaa)
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call GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, &
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dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAab,TAaa)
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end if
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end if
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@ -1,6 +1,5 @@
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subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, &
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dipole_int,OmBSE,XpY,XmY,TAab,TAaa)
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subroutine GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa,Om1ab,Om2ab,Om1aa,Om2aa, &
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rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT,dipole_int,OmBSE,XpY,XmY,TAab,TAaa)
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! Compute dynamical effects via perturbation theory for BSE@GT
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@ -82,11 +81,11 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO
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! Compute dynamical T-matrix for alpha-beta block
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call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab)
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call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab)
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! Compute dynamical T-matrix for alpha-beta block
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call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa)
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call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa)
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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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@ -130,4 +129,4 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO
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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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end subroutine
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@ -62,6 +62,7 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
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integer :: nVVt
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double precision :: EcRPA(nspin)
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double precision,allocatable :: Bpp(:,:),Cpp(:,:),Dpp(:,:)
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double precision,allocatable :: TBab(:,:),TCab(:,:),TDab(:,:)
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double precision,allocatable :: TBaa(:,:),TCaa(:,:),TDaa(:,:)
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@ -94,30 +95,41 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
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iblock = 3
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EcRPA(ispin) = 0d0
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allocate(Bpp(nVVab,nOOab),Cpp(nVVab,nVVab),Dpp(nOOab,nOOab))
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call ppLR(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eT,ERI,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
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if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,ERI,Bpp)
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call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVab,1d0,eT,ERI,Cpp)
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call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOab,1d0,eT,ERI,Dpp)
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call ppLR(TDA_T,nOOab,nVVab,Bpp,Cpp,Dpp,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
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deallocate(Bpp,Cpp,Dpp)
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allocate(TBab(nVVs,nOOs),TCab(nVVs,nVVs),TDab(nOOs,nOOs))
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if(.not.TDA) call static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
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call static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab)
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call static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab)
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if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
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call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab)
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call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab)
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!----------------------------------------!
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! Compute T-matrix for alpha-alpha block !
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!----------------------------------------!
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iblock = 4
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EcRPA(ispin) = 0d0
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call ppLR(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eT,ERI,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
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allocate(Bpp(nVVaa,nOOaa),Cpp(nVVaa,nVVaa),Dpp(nOOaa,nOOaa))
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if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,ERI,Bpp)
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call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVaa,1d0,eT,ERI,Cpp)
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call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOaa,1d0,eT,ERI,Dpp)
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call ppLR(TDA_T,nOOaa,nVVaa,Bpp,Cpp,Dpp,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
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deallocate(Bpp,Cpp,Dpp)
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allocate(TBaa(nVVs,nOOs),TCaa(nVVs,nVVs),TDaa(nOOs,nOOs))
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if(.not.TDA) call static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
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call static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa)
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call static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa)
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if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
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call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa)
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call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa)
|
||||
|
||||
!----------------------------------!
|
||||
! pp/hh sectors for singlet states !
|
||||
@ -125,14 +137,22 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
|
||||
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs),Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs))
|
||||
|
||||
call linear_response_pp_BSE(ispin,TDA,.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI, &
|
||||
TBaa+TBab,TCaa+TCab,TDaa+TDab,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
|
||||
allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs),Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
|
||||
Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
|
||||
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
|
||||
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
|
||||
|
||||
Bpp(:,:) = Bpp(:,:) - TBab(:,:) - TBaa(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) - TCab(:,:) - TCaa(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) - TDab(:,:) - TDaa(:,:)
|
||||
|
||||
call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
|
||||
|
||||
call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)
|
||||
|
||||
deallocate(Om1s,X1s,Y1s,Om2s,X2s,Y2s,TBab,TCab,TDab,TBaa,TCaa,TDaa)
|
||||
deallocate(Om1s,X1s,Y1s,Om2s,X2s,Y2s,TBab,TCab,TDab,TBaa,TCaa,TDaa,Bpp,Cpp,Dpp)
|
||||
|
||||
end if
|
||||
|
||||
@ -152,32 +172,42 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
|
||||
!---------------------------------------!
|
||||
|
||||
iblock = 3
|
||||
EcRPA(ispin) = 0d0
|
||||
|
||||
call ppLR(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eT,ERI,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
|
||||
|
||||
|
||||
allocate(Bpp(nVVab,nOOab),Cpp(nVVab,nVVab),Dpp(nOOab,nOOab))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVab,1d0,eT,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOab,1d0,eT,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOab,nVVab,Bpp,Cpp,Dpp,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
|
||||
|
||||
deallocate(Bpp,Cpp,Dpp)
|
||||
allocate(TBab(nVVt,nOOt),TCab(nVVt,nVVt),TDab(nOOt,nOOt))
|
||||
|
||||
if(.not.TDA) call static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
|
||||
call static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab)
|
||||
call static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab)
|
||||
if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
|
||||
call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab)
|
||||
call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab)
|
||||
|
||||
!----------------------------------------!
|
||||
! Compute T-matrix for alpha-alpha block !
|
||||
!----------------------------------------!
|
||||
|
||||
ispin = 2
|
||||
iblock = 4
|
||||
|
||||
EcRPA(ispin) = 0d0
|
||||
|
||||
call ppLR(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eT,ERI,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
|
||||
allocate(Bpp(nVVaa,nOOaa),Cpp(nVVaa,nVVaa),Dpp(nOOaa,nOOaa))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVaa,1d0,eT,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOaa,1d0,eT,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOaa,nVVaa,Bpp,Cpp,Dpp,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
|
||||
|
||||
deallocate(Bpp,Cpp,Dpp)
|
||||
allocate(TBaa(nVVt,nOOt),TCaa(nVVt,nVVt),TDaa(nOOt,nOOt))
|
||||
|
||||
if(.not.TDA) call static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
|
||||
call static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa)
|
||||
call static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa)
|
||||
if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
|
||||
call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa)
|
||||
call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa)
|
||||
|
||||
!----------------------------------!
|
||||
! pp/hh sectors for triplet states !
|
||||
@ -185,14 +215,23 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
|
||||
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
allocate(Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt),Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
|
||||
allocate(Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt),Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
|
||||
Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
|
||||
|
||||
|
||||
call linear_response_pp_BSE(ispin,TDA,.true.,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI, &
|
||||
TBaa-TBab,TCaa-TCab,TDaa-TDab,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
|
||||
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
|
||||
|
||||
Bpp(:,:) = Bpp(:,:) + TBab(:,:) - TBaa(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + TCab(:,:) - TCaa(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + TDab(:,:) - TDaa(:,:)
|
||||
|
||||
call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
|
||||
|
||||
call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
|
||||
|
||||
deallocate(Om1t,X1t,Y1t,Om2t,X2t,Y2t,TBab,TCab,TDab,TBaa,TCaa,TDaa)
|
||||
deallocate(Om1t,X1t,Y1t,Om2t,X2t,Y2t,TBab,TCab,TDab,TBaa,TCaa,TDaa,Bpp,Cpp,Dpp)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,TA)
|
||||
subroutine GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA)
|
||||
|
||||
! Compute the OOVV block of the static T-matrix
|
||||
|
||||
@ -30,12 +30,12 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: TA(nS,nS)
|
||||
double precision,intent(out) :: KA(nS,nS)
|
||||
|
||||
TA(:,:) = 0d0
|
||||
KA(:,:) = 0d0
|
||||
|
||||
jb = 0
|
||||
!$omp parallel do default(private) shared(TA,Omega1,Omega2,rho1,rho2,nO,nBas,nVV,nOO,chi,eps,eta,nC,nR,lambda)
|
||||
!$omp parallel do default(private) shared(KA,Omega1,Omega2,rho1,rho2,nO,nBas,nVV,nOO,chi,eps,eta,nC,nR,lambda)
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = (b-nO) + (j-1)*(nBas-nO)
|
||||
@ -58,7 +58,7 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
|
||||
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
|
||||
TA(ia,jb) = lambda*chi
|
||||
KA(ia,jb) = lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
@ -67,4 +67,4 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
|
||||
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine static_Tmatrix_A
|
||||
end subroutine
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,TB)
|
||||
subroutine GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB)
|
||||
|
||||
! Compute the OVVO block of the static T-matrix
|
||||
|
||||
@ -30,9 +30,9 @@ subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: TB(nS,nS)
|
||||
double precision,intent(out) :: KB(nS,nS)
|
||||
|
||||
TB(:,:) = 0d0
|
||||
KB(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
@ -55,11 +55,11 @@ subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
|
||||
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
|
||||
TB(ia,jb) = lambda*chi
|
||||
KB(ia,jb) = lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine static_Tmatrix_B
|
||||
end subroutine
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB)
|
||||
subroutine GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB)
|
||||
|
||||
! Compute the VVOO block of the static T-matrix
|
||||
|
||||
@ -148,4 +148,4 @@ subroutine static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lamb
|
||||
|
||||
end if
|
||||
|
||||
end subroutine static_Tmatrix_B_pp
|
||||
end subroutine
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC)
|
||||
subroutine GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC)
|
||||
|
||||
! Compute the VVVV block of the static T-matrix
|
||||
|
||||
@ -151,4 +151,4 @@ subroutine static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lamb
|
||||
|
||||
end if
|
||||
|
||||
end subroutine static_Tmatrix_C_pp
|
||||
end subroutine
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD)
|
||||
subroutine GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD)
|
||||
|
||||
! Compute the OOOO block of the static T-matrix
|
||||
|
||||
@ -149,4 +149,4 @@ subroutine static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lamb
|
||||
|
||||
end if
|
||||
|
||||
end subroutine static_Tmatrix_D_pp
|
||||
end subroutine
|
||||
@ -138,8 +138,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI_MO,Dpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
|
||||
|
||||
@ -157,8 +157,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI_MO,Dpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
|
||||
|
||||
|
||||
@ -47,6 +47,10 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
double precision,allocatable :: rho_RPA(:,:,:)
|
||||
|
||||
double precision,allocatable :: Bpp(:,:)
|
||||
double precision,allocatable :: Cpp(:,:)
|
||||
double precision,allocatable :: Dpp(:,:)
|
||||
|
||||
double precision,allocatable :: Om1(:)
|
||||
double precision,allocatable :: X1(:,:)
|
||||
double precision,allocatable :: Y1(:,:)
|
||||
@ -91,30 +95,35 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
|
||||
write(*,*)
|
||||
|
||||
ispin = 1
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
nOO = nO*(nO+1)/2
|
||||
nVV = nV*(nV+1)/2
|
||||
|
||||
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
|
||||
WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO))
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
|
||||
call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
|
||||
call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_pp_BSE(ispin,TDA,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eGW,ERI,WB,WC,WD, &
|
||||
Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
|
||||
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
|
||||
|
||||
! call print_excitation('pp-BSE (N+2)',ispin,nVV,Om1)
|
||||
! call print_excitation('pp-BSE (N-2)',ispin,nOO,Om2)
|
||||
Bpp(:,:) = Bpp(:,:) + WB(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + WC(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + WD(:,:)
|
||||
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
|
||||
|
||||
call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,WB,WC,WD)
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,WB,WC,WD)
|
||||
|
||||
end if
|
||||
|
||||
@ -135,25 +144,31 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
|
||||
nOO = nO*(nO-1)/2
|
||||
nVV = nV*(nV-1)/2
|
||||
|
||||
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
|
||||
WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO))
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
|
||||
call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
|
||||
call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_pp_BSE(ispin,TDA,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eGW,ERI,WB,WC,WD, &
|
||||
Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
|
||||
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
|
||||
|
||||
! call print_excitation('pp-BSE (N+2)',ispin,nVV,Om1)
|
||||
! call print_excitation('pp-BSE (N-2)',ispin,nOO,Om2)
|
||||
Bpp(:,:) = Bpp(:,:) + WB(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + WC(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + WD(:,:)
|
||||
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
|
||||
|
||||
call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,WB,WC,WD)
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,WB,WC,WD)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -1,121 +0,0 @@
|
||||
subroutine linear_response_pp_BSE(ispin,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,WB,WC,WD,Omega1,X1,Y1,Omega2,X2,Y2,EcBSE)
|
||||
|
||||
! Compute the p-p channel of BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: WB(nVV,nOO)
|
||||
double precision,intent(in) :: WC(nVV,nVV)
|
||||
double precision,intent(in) :: WD(nOO,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ab,cd,ij,kl
|
||||
integer :: p,q,r,s
|
||||
double precision :: trace_matrix
|
||||
double precision :: EcBSE1
|
||||
double precision :: EcBSE2
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: C(:,:)
|
||||
double precision,allocatable :: D(:,:)
|
||||
double precision,allocatable :: M(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: Omega(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Omega1(nVV)
|
||||
double precision,intent(out) :: X1(nVV,nVV)
|
||||
double precision,intent(out) :: Y1(nOO,nVV)
|
||||
double precision,intent(out) :: Omega2(nOO)
|
||||
double precision,intent(out) :: X2(nVV,nOO)
|
||||
double precision,intent(out) :: Y2(nOO,nOO)
|
||||
double precision,intent(out) :: EcBSE
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),Omega(nOO+nVV))
|
||||
|
||||
!-------------------------------------------------!
|
||||
! Solve the p-p eigenproblem !
|
||||
!-------------------------------------------------!
|
||||
! !
|
||||
! | C B | | X1 X2 | | w1 0 | | X1 X2 | !
|
||||
! | | | | = | | | | !
|
||||
! | -Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 | !
|
||||
! !
|
||||
!-------------------------------------------------!
|
||||
|
||||
! Build B, C and D matrices for the pp channel
|
||||
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
|
||||
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
|
||||
|
||||
if(BSE) then
|
||||
|
||||
C(:,:) = C(:,:) - WC(:,:)
|
||||
D(:,:) = D(:,:) - WD(:,:)
|
||||
|
||||
end if
|
||||
|
||||
if(TDA) then
|
||||
|
||||
X1(:,:) = +C(:,:)
|
||||
Y1(:,:) = 0d0
|
||||
if(nVV > 0) call diagonalize_matrix(nVV,X1,Omega1)
|
||||
|
||||
X2(:,:) = 0d0
|
||||
Y2(:,:) = -D(:,:)
|
||||
if(nOO > 0) call diagonalize_matrix(nOO,Y2,Omega2)
|
||||
|
||||
else
|
||||
|
||||
call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
|
||||
if(BSE) B(:,:) = B(:,:) - WB(:,:)
|
||||
|
||||
! Diagonal blocks
|
||||
|
||||
M( 1:nVV , 1:nVV) = + C(1:nVV,1:nVV)
|
||||
M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - D(1:nOO,1:nOO)
|
||||
|
||||
! Off-diagonal blocks
|
||||
|
||||
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
|
||||
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
|
||||
|
||||
! Diagonalize the p-p matrix
|
||||
|
||||
if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)
|
||||
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
|
||||
call sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the BSE correlation energy
|
||||
|
||||
EcBSE = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||
EcBSE1 = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||
EcBSE2 = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||
|
||||
if(abs(EcBSE - EcBSE1) > 1d-6 .or. abs(EcBSE - EcBSE2) > 1d-6) &
|
||||
print*,'!!! Issue in pp-BSE linear reponse calculation BSE1 != BSE2 !!!'
|
||||
|
||||
end subroutine
|
||||
Loading…
Reference in New Issue
Block a user