diff --git a/src/GW/ufG0W0_corrected.f90 b/src/GW/ufG0W0_corrected.f90 deleted file mode 100644 index 0f89215..0000000 --- a/src/GW/ufG0W0_corrected.f90 +++ /dev/null @@ -1,275 +0,0 @@ -subroutine ufG0W0_corrected(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) - -! Unfold G0W0 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 :: cGW(:,:) - double precision,allocatable :: eGW(:) - double precision,allocatable :: Z(:) - - logical :: verbose = .true. - double precision,parameter :: cutoff1 = 0.0d0 - double precision,parameter :: cutoff2 = 0.01d0 - -! Output variables - -! Hello world - - write(*,*) - write(*,*)'**********************************************' - write(*,*)'| Unfolded G0W0 calculation |' - write(*,*)'| with self-screening correction |' - write(*,*)'**********************************************' - write(*,*) - -! TDA for W - - write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!' - write(*,*) - -! Dimension of the supermatrix - - n2h1p = nO*(nO+1)/2*nV - n2p1h = nV*(nV+1)/2*nO - nH = 1 + n2h1p + n2p1h - -! Memory allocation - - allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH)) - -! Initialization - - H(:,:) = 0d0 - -!---------------------------! -! Compute GW supermatrix ! -!---------------------------! -! ! -! | F V2h1p V2p1h | ! -! | | ! -! H = | V2h1p C2h1p 0 | ! -! | | ! -! | V2p1h 0 C2p1h | ! -! ! -!---------------------------! - - !-------------! - ! Block C2h1p ! - !-------------! - - ija = 0 - do i=nC+1,nO - do j=i,nO - do a=nO+1,nBas-nR - ija = ija + 1 - - klc = 0 - do k=nC+1,nO - do l=k,nO - do c=nO+1,nBas-nR - klc = klc + 1 - - H(1+ija,1+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=a,nBas-nR - iab = iab + 1 - - kcd = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - do d=c,nBas-nR - kcd = kcd + 1 - - H(1+n2h1p+iab,1+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 - - do p=nC+1,nBas - - !---------! - ! Block F ! - !---------! - - H(1,1) = eHF(p) - - !-------------! - ! Block V2h1p ! - !-------------! - - klc = 0 - do k=nC+1,nO - do l=k,nO - do c=nO+1,nBas-nR - klc = klc + 1 - - H(1 ,1+klc) = sqrt(2d0)*ERI(p,c,k,l) - H(1+klc,1 ) = sqrt(2d0)*ERI(p,c,k,l) - - end do - end do - end do - - !-------------! - ! Block V2p1h ! - !-------------! - - kcd = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - do d=c,nBas-nR - kcd = kcd + 1 - - H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c) - H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c) - - end do - end do - end do - - !-------------------------! - ! Diagonalize supermatrix ! - !-------------------------! - - cGW(:,:) = H(:,:) - call diagonalize_matrix(nH,cGW,eGW) - - !-----------------! - ! Compute weights ! - !-----------------! - - do s=1,nH - Z(s) = cGW(1,s)**2 - end do - - !--------------! - ! Dump results ! - !--------------! - - write(*,*)'-------------------------------------------' - write(*,'(A35,I3)')' G0W0 energies (eV) for orbital ',p - 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(*,*) - - if(verbose) then - - do s=1,nH - - if(Z(s) > cutoff1) then - - write(*,*)'*************************************************************' - write(*,'(1X,A20,I3,A6,I3)')'Vector for orbital ',p,' and #',s - write(*,'(1X,A7,F10.6,A13,F10.6,1X)')' e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s) - write(*,*)'*************************************************************' - write(*,'(1X,A20,1X,A20,1X,A15,1X)') & - ' Configuration ',' Coefficient ',' Weight ' - write(*,*)'*************************************************************' - - if(p <= nO) & - write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & - ' (',p,') ',cGW(1,s),cGW(1,s)**2 - if(p > nO) & - write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',p,') ',cGW(1,s),cGW(1,s)**2 - - klc = 0 - do k=nC+1,nO - do l=nC+1,nO - do c=nO+1,nBas-nR - - klc = klc + 1 - - if(abs(cGW(1+klc,s)) > cutoff2) & - write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2 - - end do - end do - end do - - kcd = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - do d=nO+1,nBas-nR - - kcd = kcd + 1 - if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) & - write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') & - ' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2 - - end do - end do - end do - - write(*,*)'*************************************************************' - write(*,*) - - end if - - end do - - end if - - end do - -end subroutine ufG0W0_corrected