subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, & linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) ! Perform eigenvalue self-consistent second-order Green function calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: BSE logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: evDyn integer,intent(in) :: maxSCF double precision,intent(in) :: thresh integer,intent(in) :: max_diis logical,intent(in) :: singlet logical,intent(in) :: triplet logical,intent(in) :: linearize double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: nC integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables integer :: nSCF integer :: n_diis double precision :: EcBSE(nspin) double precision :: num double precision :: eps double precision :: Conv double precision :: rcond double precision,allocatable :: eGF2(:) double precision,allocatable :: eOld(:) double precision,allocatable :: Sig(:) double precision,allocatable :: Z(:) double precision,allocatable :: error_diis(:,:) double precision,allocatable :: e_diis(:,:) integer :: i,j,a,b,p ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| Second-order Green function calculation |' write(*,*)'************************************************' write(*,*) ! Memory allocation allocate(Sig(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) ! Initialization Conv = 1d0 nSCF = 0 n_diis = 0 e_diis(:,:) = 0d0 error_diis(:,:) = 0d0 eGF2(:) = eHF(:) eOld(:) = eHF(:) !------------------------------------------------------------------------ ! Main SCF loop !------------------------------------------------------------------------ do while(Conv > thresh .and. nSCF < maxSCF) ! Frequency-dependent second-order contribution Sig(:) = 0d0 Z(:) = 0d0 do p=nC+1,nBas-nR do i=nC+1,nO do j=nC+1,nO do a=nO+1,nBas-nR eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j) num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j) Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do end do do p=nC+1,nBas-nR do i=nC+1,nO do a=nO+1,nBas-nR do b=nO+1,nBas-nR eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b) num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b) Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do end do Z(:) = 1d0/(1d0 - Z(:)) if(linearize) then eGF2(:) = eHF(:) + Z(:)*Sig(:) else eGF2(:) = eHF(:) + Sig(:) end if Conv = maxval(abs(eGF2 - eOld)) ! Print results call print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2) ! DIIS extrapolation n_diis = min(n_diis+1,max_diis) call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2) if(abs(rcond) < 1d-15) n_diis = 0 eOld(:) = eGF2(:) ! Increment nSCF = nSCF + 1 end do !------------------------------------------------------------------------ ! End main SCF loop !------------------------------------------------------------------------ ! Did it actually converge? if(nSCF == maxSCF+1) then write(*,*) write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)' Convergence failed ' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) stop end if ! Perform BSE2 calculation if(BSE) then call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) end if end subroutine evGF2