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https://github.com/pfloos/quack
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clean up GTeh
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c476b258ff
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@ -15,5 +15,5 @@
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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T F F F F F
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F F F T F T
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# * unrestricted version available
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@ -5,14 +5,14 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
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256 0.00001 T 5 T 0.0 F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.0 F F
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256 0.00001 T 5 T 0.1 T F
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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 F F F T
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F F F F T
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@ -1,5 +1,5 @@
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subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
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! Perform ehG0T0 calculation
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@ -59,8 +59,8 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rhoL(:,:,:,:)
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double precision,allocatable :: rhoR(:,:,:,:)
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double precision,allocatable :: rhoL(:,:,:)
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double precision,allocatable :: rhoR(:,:,:)
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double precision,allocatable :: eGT(:)
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double precision,allocatable :: eGTlin(:)
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@ -93,14 +93,14 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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write(*,*)
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end if
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! Spin manifold
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! Spin manifold (triplet for GTeh)
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ispin = 2
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! Memory allocation
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allocate(Aph(nS,nS),Bph(nS,nS),Sig(nBas),SigX(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
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rhoL(nBas,nBas,nS,2),rhoR(nBas,nBas,nS,2),eGT(nBas),eGTlin(nBas))
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rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),eGT(nBas),eGTlin(nBas))
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!-------------------!
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! Compute screening !
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@ -126,9 +126,9 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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if(regularize) then
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! call regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,Sig)
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! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,Z)
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write(*,*) 'Regularization not yet implemented at the G0T0eh level!'
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stop
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else
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@ -153,14 +153,12 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*) ' *** Root search not yet implemented in G0T0eh *** '
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write(*,*)
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! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGTlin,eGT)
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end if
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! Compute the RPA correlation energy
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! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
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if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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@ -173,82 +171,4 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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call print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcRPA,EcGM)
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! Deallocate memory
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! deallocate(Sig,Z,Om,XpY,XmY,rho,eGTlin)
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! Perform BSE calculation
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! if(BSE) then
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! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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! if(exchange_kernel) then
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!
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! EcBSE(1) = 0.5d0*EcBSE(1)
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! EcBSE(2) = 1.5d0*EcBSE(2)
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!
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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! if(doACFDT) then
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! write(*,*) '-------------------------------------------------------------'
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! write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
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! write(*,*) '-------------------------------------------------------------'
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! write(*,*)
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! if(doXBS) then
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! write(*,*) '*** scaled screening version (XBS) ***'
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! write(*,*)
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! end if
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! end if
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! if(ppBSE) then
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! call Bethe_Salpeter_pp(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcBSE(1) + 3d0*EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eGW)
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! if(BSE) call ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,Om,rho)
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! if(BSE) call XBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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end subroutine
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@ -14,17 +14,17 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Local variables
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integer :: m,jb,p,q,j,b
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double precision :: X,Y,Xt,Yt
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double precision :: X,Y
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! Output variables
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double precision,intent(out) :: rhoL(nBas,nBas,nS,2)
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double precision,intent(out) :: rhoR(nBas,nBas,nS,2)
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double precision,intent(out) :: rhoL(nBas,nBas,nS)
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double precision,intent(out) :: rhoR(nBas,nBas,nS)
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! Initialization
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rhoL(:,:,:,:) = 0d0
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rhoR(:,:,:,:) = 0d0
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rhoL(:,:,:) = 0d0
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rhoR(:,:,:) = 0d0
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) &
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@ -42,14 +42,11 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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X = 0.5d0*(XpY(m,jb) + XmY(m,jb))
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Y = 0.5d0*(XpY(m,jb) - XmY(m,jb))
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Xt = 0.5d0*(XpY(jb,m) + XmY(jb,m))
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Yt = 0.5d0*(XpY(jb,m) - XmY(jb,m))
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rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y
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! rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,b,j,q)*X + ERI(p,j,b,q)*Y
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rhoL(p,q,m,1) = rhoL(p,q,m,1) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y
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rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,b,j,q)*X + ERI(p,j,b,q)*Y
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rhoR(p,q,m,1) = rhoR(p,q,m,1) + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y
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rhoR(p,q,m,2) = rhoR(p,q,m,2) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y
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rhoR(p,q,m) = rhoR(p,q,m) + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y
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! rhoR(p,q,m,2) = rhoR(p,q,m,2) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y
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enddo
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enddo
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@ -16,8 +16,8 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rhoL(nBas,nBas,nS,2)
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double precision,intent(in) :: rhoR(nBas,nBas,nS,2)
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double precision,intent(in) :: rhoL(nBas,nBas,nS)
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double precision,intent(in) :: rhoR(nBas,nBas,nS)
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! Local variables
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@ -46,7 +46,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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do m=1,nS
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eps = e(p) - e(i) + Om(m)
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num = rhoL(p,i,m,2)*rhoR(i,p,m,1)
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num = rhoL(i,p,m)*rhoR(i,p,m)
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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@ -61,7 +61,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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do m=1,nS
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eps = e(p) - e(a) - Om(m)
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num = rhoL(p,a,m,1)*rhoR(a,p,m,2)
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num = rhoL(p,a,m)*rhoR(p,a,m)
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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