mirror of https://github.com/pfloos/quack
280 lines
8.4 KiB
Fortran
280 lines
8.4 KiB
Fortran
subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,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) :: EGHF
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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) :: dophBSE
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logical,intent(in) :: dophBSE2
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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) :: doppBSE
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logical,intent(in) :: linearize
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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
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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logical :: linear_mixing
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logical :: dRPA = .true.
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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
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double precision :: Conv
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double precision :: EcRPA
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double precision :: EcBSE
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double precision :: EcGM
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double precision :: alpha
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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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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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'********************************'
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write(*,*)'* Generalized evGW Calculation *'
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write(*,*)'********************************'
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write(*,*)
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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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! 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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allocate(Aph(nS,nS),Bph(nS,nS),eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas), &
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Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
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! Initialization
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nSCF = 0
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ispin = 3
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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(:) = eHF(:)
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eOld(:) = eGW(:)
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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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! Compute screening
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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! Compute spectral weights
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Compute correlation part of the self-energy
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if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
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! Solve the quasi-particle equation
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if(linearize) then
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write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
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write(*,*)
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eGW(:) = eHF(:) + SigC(:)
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search *** '
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write(*,*)
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call GGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eOld,eGW,Z)
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end if
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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_evGGW(nBas,nO,nSCF,Conv,eHF,ENuc,EGHF,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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if(abs(rcond) > 1d-7) then
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call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
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else
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n_diis = 0
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end if
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end if
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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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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(Aph,Bph,eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis)
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! Perform BSE calculation
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if(dophBSE) then
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call GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@GHF correlation energy = ',EcBSE,' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@GHF total energy = ',ENuc + EGHF + EcBSE,' au'
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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 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 GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + EGHF + EcBSE(1) + EcBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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end if
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! if(doppBSE) then
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! call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (triplet) =',3d0*EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy =',EcBSE(1) + 3d0*EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW total energy =',ENuc + EGHF + EcBSE(1) + 3d0*EcBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! Testing zone
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if(dotest) then
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call dump_test_value('G','evGW correlation energy',EcRPA)
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call dump_test_value('G','evGW HOMO energy',eGW(nO))
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call dump_test_value('G','evGW LUMO energy',eGW(nO+1))
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end if
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end subroutine
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