mirror of https://github.com/pfloos/quack
167 lines
4.9 KiB
Fortran
167 lines
4.9 KiB
Fortran
subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
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! Perform G0W0 calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: H(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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logical :: dRPA
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integer :: ispin,jspin
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcGM
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: rho(:,:,:,:)
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double precision,allocatable :: rhox(:,:,:,:)
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! Output variables
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double precision :: eG0W0(nBas)
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! Hello world
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print*,eta
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0W0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! SOSEX correction
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if(SOSEX) write(*,*) 'SOSEX correction activated!'
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write(*,*)
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! COHSEX approximation
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if(COHSEX) write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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! Switch off exchange for G0W0
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dRPA = .true.
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! Spin manifold
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ispin = 1
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! Memory allocation
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allocate(SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), &
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rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
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! Compute linear response
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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! Compute correlation part of the self-energy
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin))
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call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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! COHSEX static approximation
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if(COHSEX) then
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Z(:) = 1d0
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else
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call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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endif
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! Solve the quasi-particle equation
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eG0W0(:) = eHF(:) + Z(:)*SigC(:)
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! Dump results
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA(ispin),EcGM)
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! Plot stuff
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call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eG0W0,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
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! Perform BSE calculation
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if(BSE) then
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! Singlet manifold
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if(singlet_manifold) then
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ispin = 1
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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endif
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! Triplet manifold
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if(triplet_manifold) then
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ispin = 2
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
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rho(:,:,:,1),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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endif
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A40,F15.6)') 'BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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endif
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end subroutine G0W0
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