subroutine GF2(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0) ! Perform second-order Green function calculation in diagonal approximation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: maxSCF double precision,intent(in) :: thresh integer,intent(in) :: max_diis integer,intent(in) :: nBas,nC,nO,nV,nR double precision,intent(in) :: e0(nBas),V(nBas,nBas,nBas,nBas) ! Local variables integer :: nSCF,n_diis double precision :: eps double precision :: Conv double precision :: rcond double precision,allocatable :: eGF2(:),eOld(:),Bpp(:,:,:),error_diis(:,:),e_diis(:,:) integer :: i,j,a,b,p,q ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| Second-order Green function calculation |' write(*,*)'************************************************' write(*,*) ! Memory allocation allocate(Bpp(nBas,nBas,2),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(:) = e0(:) eOld(:) = e0(:) !------------------------------------------------------------------------ ! Main SCF loop !------------------------------------------------------------------------ do while(Conv > thresh .and. nSCF < maxSCF) ! Frequency-dependent second-order contribution Bpp(:,:,:) = 0d0 do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO do j=nC+1,nO do a=nO+1,nBas-nR eps = eGF2(p) + e0(a) - e0(i) - e0(j) Bpp(p,q,1) = Bpp(p,q,1) & + (2d0*V(p,a,i,j) - V(p,a,j,i))*V(q,a,i,j)/eps enddo enddo enddo enddo enddo do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO do a=nO+1,nBas-nR do b=nO+1,nBas-nR eps = eGF2(p) + e0(i) - e0(a) - e0(b) Bpp(p,q,2) = Bpp(p,q,2) & + (2d0*V(p,i,a,b) - V(p,i,b,a))*V(q,i,a,b)/eps enddo enddo enddo enddo enddo print*,'Sig2 in GF2' call matout(nBas,nBas,Bpp(:,:,1) + Bpp(:,:,2)) ! eGF2(:) = e0(:) & ! + Bpp(:,1) + Bpp(:,2) Conv = maxval(abs(eGF2 - eOld)) ! 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) ! Reset DIIS if required if(abs(rcond) < 1d-15) n_diis = 0 eOld = eGF2 ! Print results call print_GF2(nBas,nO,nSCF,Conv,e0,eGF2) ! Increment nSCF = nSCF + 1 enddo !------------------------------------------------------------------------ ! End main SCF loop !------------------------------------------------------------------------ ! Did it actually converge? if(nSCF == maxSCF+1) then write(*,*) write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)' Convergence failed ' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) endif end subroutine GF2