diff --git a/src/GW/GGW_ppBSE_upfolded.f90 b/src/GW/GGW_ppBSE_upfolded.f90 new file mode 100644 index 0000000..928d175 --- /dev/null +++ b/src/GW/GGW_ppBSE_upfolded.f90 @@ -0,0 +1,220 @@ +subroutine GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW) + +! Upfolded ppBSE@GW (TDA only!) + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nOrb + integer,intent(in) :: nC + integer,intent(in) :: nO + integer,intent(in) :: nV + integer,intent(in) :: nR + integer,intent(in) :: nS + double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb) + double precision,intent(in) :: rho(nOrb,nOrb,nS) + double precision,intent(in) :: Om(nS) + double precision,intent(in) :: eGW(nOrb) + +! Local variables + + integer :: s + integer :: i,j,k,l + integer :: a,b,c,d + integer :: m,ij,kl,ijm + integer,parameter :: maxH = 1000 + double precision :: tmp,tmp1,tmp2,tmp3,tmp4 + + integer :: n1h,n1p,n2h,n2p,n1h1p,n3h1p,n3p1h,n2h2p,nH + double precision,external :: Kronecker_delta + + integer,allocatable :: order(:) + double precision,allocatable :: H(:,:) + double precision,allocatable :: X(:,:) + double precision,allocatable :: OmBSE(:) + double precision,allocatable :: Z(:) + +! Output variables + +! Hello world + + write(*,*) + write(*,*)'*********************************' + write(*,*)'* Upfolded ppBSE@GW Calculation *' + write(*,*)'*********************************' + write(*,*) + +! TDA for W + + write(*,*) 'Tamm-Dancoff approximation by default!' + write(*,*) + +! Dimension of the supermatrix + + n1h = nO + n1p = nV + + n2h = nO*(nO-1)/2 + n2p = nV*(nV-1)/2 + + n1h1p = n1h*n1p + + n3h1p = n2h*n1h1p + n3p1h = n2p*n1h1p + + nH = n2h + n3h1p + +! Memory allocation + + allocate(order(nH),H(nH,nH),X(nH,nH),OmBSE(nH),Z(nH)) + +! Initialization + + H(:,:) = 0d0 + +!----------------------------------------! +! Compute BSE supermatrix ! +!----------------------------------------! +! ! +! | D -M1 -M1 -M2 -M2 | ! +! | | ! +! | +M1 E1 0 0 0 | ! +! | | ! +! H = | +M1 0 E2 0 0 | ! +! | | ! +! | +M2 0 0 E3 0 | ! +! | | ! +! | +M2 0 0 0 E4 | ! +! ! +!----------------------------------------! + + !---------! + ! Block D ! + !---------! + + ij = 0 + do i=nC+1,nO + do j=i+1,nO + ij = ij + 1 + + kl = 0 + do k=nC+1,nO + do l=k+1,nO + kl = kl + 1 + + H(ij,kl) = - (eGW(i) + eGW(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) & + + (ERI(i,j,k,l) - ERI(i,j,l,k)) + + end do + end do + + end do + end do + + !----------------! + ! Blocks M1 & M2 ! + !----------------! + + ijm = 0 + do i=nC+1,nO + do j=i+1,nO + do m=1,nS + ijm = ijm + 1 + + kl = 0 + do k=nC+1,nO + do l=k+1,nO + kl = kl + 1 + + tmp1 = Kronecker_delta(j,l)*rho(i,k,m) + tmp2 = Kronecker_delta(j,k)*rho(i,l,m) + tmp3 = Kronecker_delta(i,l)*rho(j,k,m) + tmp4 = Kronecker_delta(i,k)*rho(j,l,m) + + H(n2h+0*n3h1p+ijm,kl ) = tmp1 - tmp2 + H(kl ,n2h+0*n3h1p+ijm) = tmp3 - tmp4 + +! H(n2h+1*n3h1p+ijm,kl ) = +tmp4 +! H(kl ,n2h+1*n3h1p+ijm) = +tmp2 +! +! H(n2h+2*n3h1p+ijm,kl ) = +tmp1 +! H(kl ,n2h+2*n3h1p+ijm) = +tmp4 + +! H(n2h+3*n3h1p+ijm,kl ) = +tmp3 +! H(kl ,n2h+3*n3h1p+ijm) = +tmp1 + + end do + end do + + end do + end do + end do + + !------------! + ! Block 3h1p ! + !------------! + + ijm = 0 + do i=nC+1,nO + do j=i+1,nO + do m=1,nS + ijm = ijm + 1 + + tmp = - eGW(i) - eGW(j) + Om(m) + + H(n2h+0*n3h1p+ijm,n2h+0*n3h1p+ijm) = tmp +! H(n2h+1*n3h1p+ijm,n2h+1*n3h1p+ijm) = tmp +! H(n2h+2*n3h1p+ijm,n2h+2*n3h1p+ijm) = tmp +! H(n2h+3*n3h1p+ijm,n2h+3*n3h1p+ijm) = tmp + + end do + end do + end do + +!-------------------------! +! Diagonalize supermatrix ! +!-------------------------! + + call diagonalize_general_matrix(nH,H,OmBSE,X) + + do s=1,nH + order(s) = s + end do + + call quick_sort(OmBSE,order,nH) + call set_order(X,order,nH,nH) + +!-----------------! +! Compute weights ! +!-----------------! + + Z(:) = 0d0 + do s=1,nH + do ij=1,n2h + Z(s) = Z(s) + X(ij,s)**2 + end do + end do + +!--------------! +! Dump results ! +!--------------! + + write(*,*)'-------------------------------------------' + write(*,*)' Upfolded ppBSE excitation energies (eV) ' + write(*,*)'-------------------------------------------' + write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') & + '|','#','|','OmBSE (eV)','|','Z','|' + write(*,*)'-------------------------------------------' + + do s=1,min(nH,maxH) + if(Z(s) > 1d-7) & + write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & + '|',s,'|',-OmBSE(s)*HaToeV,'|',Z(s),'|' + end do + + write(*,*)'-------------------------------------------' + write(*,*) + +end subroutine