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https://github.com/pfloos/quack
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fix bug in ppBSE
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d11bebafe1
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1d9725546d
@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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T T F T F
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F F T F F
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@ -45,8 +45,8 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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double precision,allocatable :: XpY_BSE(:,:)
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double precision,allocatable :: XmY_BSE(:,:)
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double precision,allocatable :: A_sta(:,:)
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double precision,allocatable :: B_sta(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: KA_sta(:,:)
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double precision,allocatable :: KB_sta(:,:)
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@ -60,7 +60,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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! Memory allocation
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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A_sta(nS,nS),B_sta(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), &
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Aph(nS,nS),Bph(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), &
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OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
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!---------------------------------
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@ -70,10 +70,10 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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isp_W = 1
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EcRPA = 0d0
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,A_sta)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_W,nS,A_sta,B_sta,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
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@ -90,8 +90,8 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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! Compute BSE excitation energies
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,A_sta)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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! Second-order BSE static kernel
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@ -112,10 +112,10 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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end if
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A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
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if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
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Aph(:,:) = Aph(:,:) + KA_sta(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + KB_sta(:,:)
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call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('phBSE@GW ',ispin,nS,OmBSE)
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call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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@ -141,13 +141,13 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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! Compute BSE excitation energies
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,A_sta)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
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if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
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Aph(:,:) = Aph(:,:) + KA_sta(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + KB_sta(:,:)
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call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('phBSE@GW ',ispin,nS,OmBSE)
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call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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@ -35,11 +35,8 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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integer :: nOO
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integer :: nVV
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double precision,allocatable :: A_sta(:,:)
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double precision,allocatable :: B_sta(:,:)
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double precision,allocatable :: KA_sta(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision :: EcRPA
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double precision,allocatable :: OmRPA(:)
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@ -59,9 +56,9 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: WB(:,:)
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double precision,allocatable :: WC(:,:)
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double precision,allocatable :: WD(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: KC_sta(:,:)
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double precision,allocatable :: KD_sta(:,:)
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! Output variables
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@ -74,14 +71,16 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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isp_W = 1
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EcRPA = 0d0
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,A_sta)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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Aph(nS,nS),Bph(nS,nS))
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_W,nS,A_sta,B_sta,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
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call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
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!-------------------
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! Singlet manifold
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@ -95,6 +94,7 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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write(*,*)
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ispin = 1
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EcBSE(ispin) = 0d0
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nOO = nO*(nO+1)/2
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nVV = nV*(nV+1)/2
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@ -102,27 +102,27 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO))
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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Bpp(:,:) = Bpp(:,:) + WB(:,:)
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Cpp(:,:) = Cpp(:,:) + WC(:,:)
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Dpp(:,:) = Dpp(:,:) + WD(:,:)
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,WB,WC,WD)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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@ -146,28 +146,28 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO))
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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Bpp(:,:) = Bpp(:,:) + WB(:,:)
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Cpp(:,:) = Cpp(:,:) + WC(:,:)
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Dpp(:,:) = Dpp(:,:) + WD(:,:)
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,WB,WC,WD)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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