diff --git a/include/parameters.h b/include/parameters.h index dbf9364..f65dd55 100644 --- a/include/parameters.h +++ b/include/parameters.h @@ -16,6 +16,7 @@ double precision,parameter :: HaToeV = 27.21138602d0 double precision,parameter :: pmtoau = 0.0188973d0 double precision,parameter :: BoToAn = 0.529177249d0 + double precision,parameter :: AnToBo = 1.889716165d0 double precision,parameter :: auToD = 2.5415802529d0 double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0) diff --git a/input/methods b/input/methods index 37e4a5b..563d0b9 100644 --- a/input/methods +++ b/input/methods @@ -11,7 +11,7 @@ # RPA* RPAx* crRPA ppRPA F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 - F F T F F + F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW F F F F F F # G0T0 evGT qsGT diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 239665f..d5e8dd0 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -1,4 +1,4 @@ -subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) +subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W) ! Unfold G0W0 equations @@ -17,6 +17,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) double precision,intent(in) :: ERHF double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: eHF(nBas) + logical,intent(in) :: TDA_W ! Local variables @@ -24,14 +25,21 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) integer :: s integer :: i,j,k,l integer :: a,b,c,d - integer :: klc,kcd,ija,iab + integer :: jb,kc,ia,ja + integer :: klc,kcd,ija,ijb,iab,jab + integer :: ispin + double precision :: EcRPA 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(:) + double precision,allocatable :: OmRPA(:) + double precision,allocatable :: XpY_RPA(:,:) + double precision,allocatable :: XmY_RPA(:,:) + double precision,allocatable :: rho_RPA(:,:,:) logical :: verbose = .true. double precision,parameter :: cutoff1 = 0.0d0 @@ -47,135 +55,231 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) write(*,*)'**********************************************' write(*,*) -! TDA for W + ! Dimension of the supermatrix - write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!' - write(*,*) - -! Dimension of the supermatrix - - n2h1p = nO*nO*nS + n2h1p = nO*nO*nV n2p1h = nV*nV*nO nH = 1 + n2h1p + n2p1h -! Memory allocation + ! Memory allocation allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH)) -! Initialization + ! Initialization H(:,:) = 0d0 -!---------------------------! -! Compute GW supermatrix ! -!---------------------------! -! ! -! | F V2h1p V2p1h | ! -! | | ! -! H = | V2h1p C2h1p 0 | ! -! | | ! -! | V2p1h 0 C2p1h | ! -! ! -!---------------------------! + p=nO !Compute only the HOMO! - !-------------! - ! Block C2h1p ! - !-------------! + if (TDA_W) then - ija = 0 - do i=nC+1,nO - do j=nC+1,nO - do a=nO+1,nBas-nR - ija = ija + 1 + ! TDA for W - klc = 0 - do k=nC+1,nO - do l=nC+1,nO - do c=nO+1,nBas-nR + write(*,*) 'Tamm-Dancoff approximation' + write(*,*) 'No need to compute RPA quantities first' + write(*,*) + + !---------------------------! + ! Compute GW supermatrix ! + !---------------------------! + ! ! + ! | F V2h1p V2p1h | ! + ! | | ! + ! H = | V2h1p C2h1p 0 | ! + ! | | ! + ! | V2p1h 0 C2p1h | ! + ! ! + !---------------------------! + !-------------! + ! 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(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=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(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 + + !---------! + ! Block F ! + !---------! + + H(1,1) = eHF(p) + + !-------------! + ! Block V2h1p ! + !-------------! + klc = 0 + do k=nC+1,nO + do l=nC+1,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) - 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 - 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(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=nC+1,nO + !-------------! + ! Block V2p1h ! + !-------------! + kcd = 0 + do k=nC+1,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) - + do d=nO+1,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 - end do + end do + + else - !-------------! - ! Block V2p1h ! - !-------------! + ! No TDA for W - kcd = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - do d=nO+1,nBas-nR - kcd = kcd + 1 + write(*,*) 'NO Tamm-Dancoff approximation' + write(*,*) 'A prior RPA calculation will be done' + write(*,*) - H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c) - H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c) + !---------------------------! + ! Compute GW supermatrix ! + !---------------------------! + ! ! + ! | F W2h1p W2p1h | ! + ! | | ! + ! H = | W2h1p D2h1p 0 | ! + ! | | ! + ! | W2p1h 0 D2p1h | ! + ! ! + !---------------------------! + ! Memory allocation ! + allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS)) + + ! Spin manifold + ispin = 1 + !-------------------! + ! Compute screening ! + !-------------------! + call linear_response(ispin,.true.,TDA_W,0d0,nBas,nC,nO,nV,nR,nS,1d0, & + eHF,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA) + !--------------------------! + ! Compute spectral weights ! + !--------------------------! + call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + + !---------! + ! Block F ! + !---------! + H(1,1) = eHF(p) + + !-------------! + ! Block D2h1p ! + !-------------! + ija = 0 + do i=nC+1,nO + do ja=1,nS + ija = ija + 1 + H(1+ija,1+ija) = eHF(i) - OmRPA(ja) end do - end do - end do + end do + !-------------! + ! Block W2h1p ! + !-------------! + ija = 0 + do i=nC+1,nO + do ja=1,nS + ija = ija + 1 + H(1 ,1+ija) = sqrt(2d0)*rho_RPA(p,i,ja) + H(1+ija,1 ) = sqrt(2d0)*rho_RPA(p,i,ja) + end do + end do + + !-------------! + ! Block D2h1p ! + !-------------! + iab = 0 + do b=nO+1,nBas-nR + ia = 0 + do i=nC+1,nO + do a=nO+1,nBas-nR + ia = ia + 1 + iab = iab + 1 + H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + OmRPA(ia) + end do + end do + end do + + !-------------! + ! Block W2p1h ! + !-------------! + iab = 0 + do b=nO+1,nBas-nR + ia = 0 + do i=nC+1,nO + do a=nO+1,nBas-nR + ia = ia + 1 + iab = iab + 1 + H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho_RPA(p,b,ia) + H(1+n2h1p+iab,1 ) = sqrt(2d0)*rho_RPA(p,b,ia) + end do + end do + end do + + end if + !-------------------------! ! Diagonalize supermatrix ! !-------------------------! @@ -238,7 +342,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) klc = klc + 1 -! if(abs(cGW(1+klc,s)) > cutoff2) & + 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 @@ -252,10 +356,10 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) do d=nO+1,nBas-nR kcd = kcd + 1 -! if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) & + 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 @@ -269,6 +373,5 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) end if - end do end subroutine ufG0W0 diff --git a/src/utils/read_geometry.f90 b/src/utils/read_geometry.f90 index a763083..ca20892 100644 --- a/src/utils/read_geometry.f90 +++ b/src/utils/read_geometry.f90 @@ -48,7 +48,7 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc) do i=1,nNuc-1 do j=i+1,nNuc RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2 - ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB) + ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AnToBo*sqrt(RAB)) enddo enddo