diff --git a/input/methods b/input/methods index 9b24438..cff9201 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - T F F F T + F F w F T # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/CC/CCGW.f90 b/src/CC/CCGW.f90 index fb8e1fa..6b4ab22 100644 --- a/src/CC/CCGW.f90 +++ b/src/CC/CCGW.f90 @@ -31,96 +31,106 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e) double precision,allocatable :: eO(:) double precision,allocatable :: eV(:) - double precision,allocatable :: delta_2h1p(:,:,:,:) - double precision,allocatable :: delta_2p1h(:,:,:,:) double precision,allocatable :: OVVO(:,:,:,:) double precision,allocatable :: VOOV(:,:,:,:) - double precision,allocatable :: NVOO(:,:,:,:) - double precision,allocatable :: NOVV(:,:,:,:) + + double precision,allocatable :: delta_2h1p(:,:,:,:) + double precision,allocatable :: delta_2p1h(:,:,:,:) + + double precision,allocatable :: V_2h1p(:,:,:,:) + double precision,allocatable :: V_2p1h(:,:,:,:) double precision,allocatable :: r_2h1p(:,:,:,:) double precision,allocatable :: r_2p1h(:,:,:,:) + double precision,allocatable :: t_2h1p(:,:,:,:) double precision,allocatable :: t_2p1h(:,:,:,:) + double precision,allocatable :: x_2h1p(:,:) + double precision,allocatable :: x_2p1h(:,:) + double precision,allocatable :: eGW(:) + double precision,allocatable :: SigGW(:,:) + double precision,allocatable :: cGW(:,:) double precision,allocatable :: Z(:) + integer,allocatable :: order(:) + ! Hello world write(*,*) - write(*,*)'**************************************' - write(*,*)'| ring CCD calculation |' - write(*,*)'**************************************' + write(*,*)'*****************************' + write(*,*)'| CCGW calculation |' + write(*,*)'*****************************' write(*,*) ! Create integral batches - allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV),NVOO(nBas,nV,nO,nO),NOVV(nBas,nO,nV,nV)) + allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV)) OVVO(:,:,:,:) = ERI( 1:nO ,nO+1:nBas,nO+1:nBas, 1:nO ) VOOV(:,:,:,:) = ERI(nO+1:nBas , 1:nO , 1:nO ,nO+1:nBas) - NVOO(:,:,:,:) = ERI( 1:nBas ,nO+1:nBas, 1:nO , 1:nO ) - NOVV(:,:,:,:) = ERI( 1:nBas , 1:nO ,nO+1:nBas,nO+1:nBas) ! Form energy denominator and guess amplitudes allocate(eO(nO),eV(nV)) allocate(delta_2h1p(nO,nO,nV,nBas),delta_2p1h(nO,nV,nV,nBas)) + allocate(V_2h1p(nBas,nO,nO,nV),V_2p1h(nBas,nO,nV,nV)) allocate(t_2h1p(nO,nO,nV,nBas),t_2p1h(nO,nV,nV,nBas)) + allocate(x_2h1p(nBas,nBas),x_2p1h(nBas,nBas)) eO(:) = e(1:nO) eV(:) = e(nO+1:nBas) do i=nC+1,nO do j=nC+1,nO - do a=1,nV-nR do p=nC+1,nBas-nR delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p) - t_2h1p(i,j,a,p) = - sqrt(2d0)*NVOO(p,a,i,j)/delta_2h1p(i,j,a,p) + V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,j,i) end do end do - end do end do - do a=1,nV-nR - do b=1,nV-nR - - do i=nC+1,nO + do i=nC+1,nO + do a=1,nV-nR + do b=1,nV-nR do p=nC+1,nBas-nR delta_2p1h(i,a,b,p) = eV(a) + eV(b) - eO(i) - e(p) - t_2p1h(i,a,b,p) = - sqrt(2d0)*NOVV(p,i,b,a)/delta_2p1h(i,a,b,p) + V_2p1h(p,i,a,b) = sqrt(2d0)*ERI(p,i,nO+b,nO+a) end do end do - end do end do ! Initialization allocate(r_2h1p(nO,nO,nV,nBas),r_2p1h(nO,nV,nV,nBas)) - allocate(eGW(nBas),Z(nBas)) + allocate(eGW(nBas),SigGW(nBas,nBas),cGW(nBas,nBas),Z(nBas)) + allocate(order(nBas)) Conv = 1d0 nSCF = 0 + t_2h1p(:,:,:,:) = 0d0 + t_2p1h(:,:,:,:) = 0d0 + !------------------------------------------------------------------------ ! Main SCF loop !------------------------------------------------------------------------ write(*,*) - write(*,*)'----------------------------------------------------' - write(*,*)'| CCGW calculation |' - write(*,*)'----------------------------------------------------' - write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') & + write(*,*)'----------------------------------------------' + write(*,*)'| CCGW calculation |' + write(*,*)'----------------------------------------------' + write(*,'(1X,A1,1X,A3,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') & '|','#','|','HOMO','|','LUMO','|','Conv','|' - write(*,*)'----------------------------------------------------' + write(*,*)'----------------------------------------------' do while(Conv > thresh .and. nSCF < maxSCF) @@ -128,129 +138,166 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e) nSCF = nSCF + 1 +! Compute intermediates + + x_2h1p(:,:) = 0d0 + + do p=nC+1,nBas-nR + do q=nC+1,nBas-nR + + do k=nC+1,nO + do l=nC+1,nO + do c=1,nV-nR + + x_2h1p(p,q) = x_2h1p(p,q) + V_2h1p(q,k,l,c)*t_2h1p(k,l,c,p) + + end do + end do + end do + + end do + end do + + x_2p1h(:,:) = 0d0 + + do p=nC+1,nBas-nR + do q=nC+1,nBas-nR + + do k=nC+1,nO + do c=1,nV-nR + do d=1,nV-nR + + x_2p1h(p,q) = x_2p1h(p,q) + V_2p1h(q,k,c,d)*t_2p1h(k,c,d,p) + + end do + end do + end do + + end do + end do + ! Compute residual for 2h1p sector do i=nC+1,nO do j=nC+1,nO do a=1,nV-nR + do p=nC+1,nBas-nR - - r_2h1p(i,j,a,p) = sqrt(2d0)*NVOO(p,a,i,j) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p) + + r_2h1p(i,j,a,p) = V_2h1p(p,i,j,a) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p) do k=nC+1,nO do c=1,nV-nR r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - 2d0*OVVO(j,c,a,k)*t_2h1p(i,k,c,p) - do l=nC+1,nO - do q=nC+1,nBas-nR - - r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - sqrt(2d0)*t_2h1p(i,j,a,q)*NVOO(q,c,k,l)*t_2h1p(k,l,c,p) - - end do - end do - - do d=1,nV-nR - do q=nC+1,nBas-nR - - r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - sqrt(2d0)*t_2h1p(i,j,a,q)*NOVV(q,k,d,c)*t_2p1h(k,c,d,p) - - end do - end do - end do end do + + do q=nC+1,nBas-nR + + r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - t_2h1p(i,j,a,q)*x_2h1p(p,q) - t_2h1p(i,j,a,q)*x_2p1h(p,q) + + end do end do + end do end do end do - + ! Compute residual for 2p1h sector - + do i=nC+1,nO do a=1,nV-nR do b=1,nV-nR + do p=nC+1,nBas-nR - - r_2p1h(i,a,b,p) = sqrt(2d0)*NOVV(p,i,b,a) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p) + + r_2p1h(i,a,b,p) = V_2p1h(p,i,a,b) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p) do k=nC+1,nO do c=1,nV-nR - r_2p1h(p,i,a,b) = r_2p1h(p,i,a,b) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b,p) - - do l=nC+1,nO - do q=nC+1,nBas-nR - - r_2p1h(p,i,a,b) = r_2p1h(p,i,a,b) - sqrt(2d0)*t_2p1h(i,a,b,q)*NVOO(q,c,k,l)*t_2h1p(k,l,c,p) - - end do - end do - - do d=1,nV-nR - do q=nC+1,nBas-nR - - r_2p1h(p,i,a,b) = r_2p1h(p,i,a,b) - sqrt(2d0)*t_2p1h(i,a,b,q)*NOVV(q,k,d,c)*t_2p1h(k,c,d,p) - - end do - end do + r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b,p) end do end do + + do q=nC+1,nBas-nR + + r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) - t_2p1h(i,a,b,q)*x_2h1p(p,q) - t_2p1h(i,a,b,q)*x_2p1h(p,q) + + end do end do + end do end do end do - + ! Check convergence Conv = max(maxval(abs(r_2h1p)),maxval(abs(r_2p1h))) ! Update amplitudes - t_2h1p = t_2h1p - r_2h1p/delta_2h1p - t_2p1h = t_2p1h - r_2p1h/delta_2p1h + t_2h1p(:,:,:,:) = t_2h1p(:,:,:,:) - r_2h1p(:,:,:,:)/delta_2h1p(:,:,:,:) + t_2p1h(:,:,:,:) = t_2p1h(:,:,:,:) - r_2p1h(:,:,:,:)/delta_2p1h(:,:,:,:) ! Compute correlation energy - eGW(:) = e(:) + SigGW(:,:) = 0d0 + do p=nC+1,nBas-nR - do i=nC+1,nO - do j=nC+1,nO + SigGW(p,p) = SigGW(p,p) + e(p) + + do q=nC+1,nBas-nR + + do i=nC+1,nO + do j=nC+1,nO + do a=1,nV-nR + + SigGW(p,q) = SigGW(p,q) + V_2h1p(p,i,j,a)*t_2h1p(i,j,a,q) + + end do + end do + end do + + do i=nC+1,nO do a=1,nV-nR + do b=1,nV-nR - eGW(p) = eGW(p) + sqrt(2d0)*t_2h1p(i,j,a,p)*NVOO(p,a,i,j) - + SigGW(p,q) = SigGW(p,q) + V_2p1h(p,i,a,b)*t_2p1h(i,a,b,q) + + end do end do end do + end do - - do i=nC+1,nO - do a=1,nV-nR - do b=1,nV-nR - - eGW(p) = eGW(p) + sqrt(2d0)*t_2p1h(i,a,b,p)*NOVV(p,i,a,b) - - end do - end do - end do - end do + call diagonalize_general_matrix(nBas,SigGW,eGW,cGW) + + do p=1,nBas + order(p) = p + end do + + call quick_sort(eGW,order,nBas) + call set_order(cGW,order,nBas,nBas) + ! Renormalization factor Z(:) = 1d0 ! Dump results - write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') & - '|',nSCF,'|',eGW(nO),'|',eGW(nO+1),'|',Conv,'|' + write(*,'(1X,A1,1X,I3,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') & + '|',nSCF,'|',eGW(nO)*HaToeV,'|',eGW(nO+1)*HaToeV,'|',Conv,'|' enddo - write(*,*)'----------------------------------------------------' + write(*,*)'----------------------------------------------' !------------------------------------------------------------------------ ! End of SCF loop !------------------------------------------------------------------------ @@ -282,8 +329,4 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e) enddo write(*,*)'-------------------------------------------------------------------------------' -!------------------------------------------------------------------------ -! EOM section -!------------------------------------------------------------------------ - end subroutine CCGW