From f998fb3a1374a2e8b91d8a6f3ac9b7b933f10e7c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 12 Apr 2023 22:29:10 +0200 Subject: [PATCH] remove self-screening correction --- input/methods | 4 +- input/options | 6 +- src/GW/ufG0W0.f90 | 4 +- src/GW/ufG0W0_corrected.f90 | 275 ++++++++++++++++++++++++++++++++++++ src/QuAcK/QuAcK.f90 | 1 + 5 files changed, 283 insertions(+), 7 deletions(-) create mode 100644 src/GW/ufG0W0_corrected.f90 diff --git a/input/methods b/input/methods index 37e4a5b..4523991 100644 --- a/input/methods +++ b/input/methods @@ -11,9 +11,9 @@ # 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 + T F F F T F # G0T0 evGT qsGT F F F # * unrestricted version available diff --git a/input/options b/input/options index 010ddf5..a766382 100644 --- a/input/options +++ b/input/options @@ -5,14 +5,14 @@ # CC: maxSCF thresh DIIS n_diis 64 0.0000001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - T T T T T + F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 0 F # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg - 256 0.00001 T 5 T 0.01 F F F F + 256 0.00001 T 5 T 0.01 F F T F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg 10 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn ppBSE BSE2 - T F T F F F + F F T F F F diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 0d8a53d..45322ee 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -238,7 +238,7 @@ 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 @@ -252,7 +252,7 @@ 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 diff --git a/src/GW/ufG0W0_corrected.f90 b/src/GW/ufG0W0_corrected.f90 new file mode 100644 index 0000000..0f89215 --- /dev/null +++ b/src/GW/ufG0W0_corrected.f90 @@ -0,0 +1,275 @@ +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 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 756d59c..38deb70 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -1093,6 +1093,7 @@ program QuAcK call cpu_time(start_ufGW) call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) +! call ufG0W0_corrected(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call cpu_time(end_ufGW) t_ufGW = end_ufGW - start_ufGW