mirror of
https://github.com/pfloos/quack
synced 2024-06-01 19:05:27 +02:00
142 lines
3.9 KiB
Fortran
142 lines
3.9 KiB
Fortran
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform eigenvalue self-consistent second-order Green function 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) :: 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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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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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) :: nO
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integer,intent(in) :: nC
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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) :: ENuc
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double precision,intent(in) :: ERHF
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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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integer :: nSCF
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integer :: n_diis
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double precision :: Ec
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double precision :: EcBSE(nspin)
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double precision :: Conv
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double precision :: rcond
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double precision,allocatable :: eGF2(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: e_diis(:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Second-order Green function calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Memory allocation
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allocate(SigC(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
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! Initialization
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Conv = 1d0
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nSCF = 0
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n_diis = 0
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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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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Frequency-dependent second-order contribution
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call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
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if(linearize) then
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eGF2(:) = eHF(:) + Z(:)*SigC(:)
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else
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eGF2(:) = eHF(:) + SigC(:)
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end if
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Conv = maxval(abs(eGF2 - eOld))
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! Print results
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call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
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call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2,ENuc,ERHF,Ec)
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
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if(abs(rcond) < 1d-15) n_diis = 0
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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 SCF 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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! Perform BSE2 calculation
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if(BSE) then
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
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end if
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end subroutine evGF2
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