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https://github.com/pfloos/quack
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133 lines
3.7 KiB
Fortran
133 lines
3.7 KiB
Fortran
subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,P,ERI_AO_basis,ERI_MO_basis,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,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: cHF(nBas,nBas),eHF(nBas),Hc(nBas,nBas),P(nBas,nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas)
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! Local variables
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logical :: dRPA
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integer :: ispin
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double precision :: EcRPA,EcGM
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double precision,allocatable :: H(:,:),SigmaC(:),Z(:)
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double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),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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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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! 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(H(nBas,nBas),SigmaC(nBas),Z(nBas), &
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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 Hartree Hamiltonian in the MO basis
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call Hartree_matrix_MO_basis(nBas,cHF,P,Hc,ERI_AO_basis,H)
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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_MO_basis, &
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rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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! Compute correlation part of the self-energy
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call excitation_density_from_MO(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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if(SOSEX) call excitation_density_SOSEX_from_MO(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
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call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
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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,nBas,nC,nO,nV,nR,nS,eHF,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(:)*SigmaC(:)
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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,SigmaC,Z,eG0W0,EcRPA,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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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
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rho(:,:,:,ispin),EcRPA,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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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
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rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
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rho(:,:,:,1),EcRPA,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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endif
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end subroutine G0W0
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