mirror of https://github.com/pfloos/quack
205 lines
5.6 KiB
Fortran
205 lines
5.6 KiB
Fortran
subroutine evUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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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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logical,intent(in) :: dotest
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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) :: BSE
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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) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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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) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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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 :: Ec(nsp)
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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 :: eGF2(:,:)
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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 :: SigC(:,:)
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! Hello world
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write(*,*)
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write(*,*)'*********************************'
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write(*,*)'* Unrestricted G0F2 Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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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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! 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(eGF2(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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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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eGF2(:,:) = eHF(:,:)
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eOld(:,:) = eHF(:,:)
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Z(:,:) = 1d0
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rcond(:) = 0d0
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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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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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!------------------------------------------------!
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if(regularize) then
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call UGF2_reg_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
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else
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call UGF2_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
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end if
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eGF2(:,:) = eHF(:,:) + SigC(:,:)
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! Convergence criteria
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Conv = maxval(abs(eGF2(:,:) - eOld(:,:)))
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! Compute MP2 correlation energy
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call UMP2(.false.,nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
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! Print results
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call print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Linear mixing or DIIS extrapolation
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if(linear_mixing) then
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eGF2(:,:) = alpha*eGF2(:,:) + (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),eGF2(:,is)-eOld(:,is),eGF2(:,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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end if
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! Save quasiparticles energy for next cycle
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eOld(:,:) = eGF2(:,:)
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! Increment
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nSCF = nSCF + 1
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end do
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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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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end if
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! Deallocate memory
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deallocate(eOld,Z,SigC,error_diis,e_diis)
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! Perform BSE calculation
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if(BSE) then
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print*,'!!! BSE2 NYI for evUGF2 !!!'
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end if
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end subroutine
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