mirror of
https://github.com/pfloos/quack
synced 2024-08-15 00:58:34 +02:00
317 lines
10 KiB
Fortran
317 lines
10 KiB
Fortran
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
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EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
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! Perform self-consistent eigenvalue-only GW calculation
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: COHSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: G0W
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logical,intent(in) :: GW0
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: Vxc(nBas,nspin)
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double precision,intent(in) :: eG0W0(nBas,nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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! Local variables
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logical :: linear_mixing
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integer :: is
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integer :: ispin
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integer :: nSCF
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integer :: n_diis
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double precision :: rcond(nspin)
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double precision :: Conv
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double precision :: EcRPA
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double precision :: EcGM(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: alpha
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double precision,allocatable :: error_diis(:,:,:)
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double precision,allocatable :: e_diis(:,:,:)
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double precision,allocatable :: eGW(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: SigX(:,:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGW calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! COHSEX approximation
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if(COHSEX) then
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write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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end if
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! TDA for W
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if(TDA_W) then
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! GW0
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if(GW0) then
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write(*,*) 'GW0 scheme activated!'
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write(*,*)
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end if
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! G0W
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if(G0W) then
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write(*,*) 'G0W scheme activated!'
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write(*,*)
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end if
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! Linear mixing
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linear_mixing = .false.
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alpha = 0.2d0
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigX(nBas,nspin),SigC(nBas,nspin), &
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OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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! Compute the exchange part of the self-energy
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do is=1,nspin
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call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI_AO,SigX(:,is))
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end do
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! Initialization
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nSCF = 0
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ispin = 1
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n_diis = 0
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Conv = 1d0
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e_diis(:,:,:) = 0d0
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error_diis(:,:,:) = 0d0
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eGW(:,:) = eG0W0(:,:)
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eOld(:,:) = eGW(:,:)
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Z(:,:) = 1d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Compute screening
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if(.not. GW0 .or. nSCF == 0) then
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call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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endif
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!----------------------!
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! Excitation densities !
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!----------------------!
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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!------------------------------------------------!
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if(G0W) then
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
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else
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
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endif
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eGW(:,:) = eHF(:,:) + SigX(:,:) + SigC(:,:) - Vxc(:,:)
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! Convergence criteria
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Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
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! Print results
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call print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Linear mixing or DIIS extrapolation
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if(linear_mixing) then
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eGW(:,:) = alpha*eGW(:,:) + (1d0 - alpha)*eOld(:,:)
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else
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n_diis = min(n_diis+1,max_diis)
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do is=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis,error_diis(:,1:n_diis,is), &
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e_diis(:,1:n_diis,is),eGW(:,is)-eOld(:,is),eGW(:,is))
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end do
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! Reset DIIS if required
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if(minval(rcond(:)) < 1d-15) n_diis = 0
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endif
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! Save quasiparticles energy for next cycle
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eOld(:,:) = eGW(:,:)
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! Increment
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nSCF = nSCF + 1
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enddo
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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! Plot stuff
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! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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endif
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! Deallocate memory
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deallocate(eOld,Z,SigC,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,error_diis,e_diis)
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! Perform BSE calculation
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if(BSE) then
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call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
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S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eGW,eGW,EcBSE)
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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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)') 'Tr@BSE@evUGW correlation energy (spin-conserved) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evUGW correlation energy (spin-flip) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evUGW correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evUGW total energy =',ENuc + EUHF + EcBSE(1) + EcBSE(2)
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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@evUGW 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 unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evUGW correlation energy (spin-conserved) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evUGW correlation energy (spin-flip) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evUGW correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evUGW total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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endif
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end subroutine evUGW
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