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https://github.com/pfloos/quack
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evUGF2
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72470287f7
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@ -10,8 +10,8 @@
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F F F F F
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# RPA* RPAx* ppRPA
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F F F
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# G0F2* evGF2 qsGF2* G0F3 evGF3
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T F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F T F F F
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# G0W0* evGW* qsGW*
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F F F
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# G0T0 evGT qsGT
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194
src/GF/evUGF2.f90
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194
src/GF/evUGF2.f90
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@ -0,0 +1,194 @@
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subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,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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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) :: evDyn
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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) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,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 :: 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(*,*)'| Self-consistent unrestricted evGF2 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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!------------------------------------------------------------------------
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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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call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
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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(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,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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endif
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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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enddo
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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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endif
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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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endif
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end subroutine evUGF2
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81
src/GF/print_evUGF2.f90
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81
src/GF/print_evUGF2.f90
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@ -0,0 +1,81 @@
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subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Print one-electron energies and other stuff for evGF2
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: Conv
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGF2(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGF2(nO(ispin),ispin)
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LUMO(ispin) = eGF2(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGF2(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
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else
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write(*,'(1X,A21,I2,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
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endif
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' evGF2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' evGF2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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end subroutine print_evUGF2
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@ -841,9 +841,21 @@ program QuAcK
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if(doevGF2) then
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call cpu_time(start_GF2)
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call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
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singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_MO,dipole_int_MO,eHF)
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if(unrestricted) then
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call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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else
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call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
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singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_MO,dipole_int_MO,eHF)
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end if
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call cpu_time(end_GF2)
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t_GF2 = end_GF2 - start_GF2
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