subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Unfold GW equations implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO 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) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: eHF(nBas) ! Local variables integer :: p integer :: s integer :: i,j,k,l integer :: a,b,c,d integer :: klc,kcd,ija,iab integer :: n2h1p,n2p1h,nH double precision,external :: Kronecker_delta double precision,allocatable :: H(:,:) double precision,allocatable :: eGW(:) double precision,allocatable :: Z(:) ! Output variables ! Hello world write(*,*) write(*,*)'**********************************************' write(*,*)'| Unfolded GW calculation |' write(*,*)'**********************************************' write(*,*) ! TDA for W write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!' write(*,*) ! Dimension of the supermatrix n2h1p = nO*nO*nV n2p1h = nV*nV*nO nH = nBas + n2h1p + n2p1h ! Memory allocation allocate(H(nH,nH),eGW(nH),Z(nH)) ! Initialization H(:,:) = 0d0 !---------------------------! ! Compute GW supermatrix ! !---------------------------! ! ! ! | F V2h1p V2p1h | ! ! | | ! ! H = | V2h1p C2h1p 0 | ! ! | | ! ! | V2p1h 0 C2p1h | ! ! ! !---------------------------! !---------! ! Block F ! !---------! do p=nC+1,nBas-nR H(p,p) = eHF(p) end do !-------------! ! Block V2h1p ! !-------------! do p=nC+1,nBas-nR klc = 0 do k=nC+1,nO do l=nC+1,nO do c=nO+1,nBas-nR klc = klc + 1 H(p ,nBas+klc) = sqrt(2d0)*ERI(p,c,k,l) H(nBas+klc,p ) = sqrt(2d0)*ERI(p,c,k,l) end do end do end do end do !-------------! ! Block V2p1h ! !-------------! do p=nC+1,nBas-nR kcd = 0 do k=nC+1,nO do c=nO+1,nBas-nR do d=nO+1,nBas-nR kcd = kcd + 1 H(p ,nBas+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c) H(nBas+n2h1p+kcd,p ) = sqrt(2d0)*ERI(p,k,d,c) end do end do end do end do !-------------! ! Block C2h1p ! !-------------! ija = 0 do i=nC+1,nO do j=nC+1,nO do a=nO+1,nBas-nR ija = ija + 1 klc = 0 do k=nC+1,nO do l=nC+1,nO do c=nO+1,nBas-nR klc = klc + 1 H(nBas+ija,nBas+klc) & = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) & - 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k) end do end do end do end do end do end do !-------------! ! Block C2p1h ! !-------------! iab = 0 do i=nC+1,nO do a=nO+1,nBas-nR do b=nO+1,nBas-nR iab = iab + 1 kcd = 0 do k=nC+1,nO do c=nO+1,nBas-nR do d=nO+1,nBas-nR kcd = kcd + 1 H(nBas+n2h1p+iab,nBas+n2h1p+kcd) & = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d) end do end do end do end do end do end do !-------------------------! ! Diagonalize supermatrix ! !-------------------------! call diagonalize_matrix(nH,H,eGW) !-----------------! ! Compute weights ! !-----------------! Z(:) = 0d0 do s=1,nH do p=nC+1,nBas-nR Z(s) = Z(s) + H(p,s)**2 end do end do !--------------! ! Dump results ! !--------------! write(*,*)'-------------------------------------------' write(*,*)' unfolded GW energies (eV) ' write(*,*)'-------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') & '|','#','|','e_QP (eV)','|','Z','|' write(*,*)'-------------------------------------------' do s=1,nH write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|' enddo write(*,*)'-------------------------------------------' write(*,*) end subroutine ufGW