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https://github.com/pfloos/quack
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adding ufGW to methods
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@ -12,8 +12,8 @@
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F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW*
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T F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F T T
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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213
src/MBPT/ufG0W0.f90
Normal file
213
src/MBPT/ufG0W0.f90
Normal file
@ -0,0 +1,213 @@
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subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Unfold G0W0 equations
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eHF(nBas)
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! Local variables
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integer :: p
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integer :: s
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: klc,kcd,ija,iab
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integer :: n2h1p,n2p1h,nH
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double precision,external :: Kronecker_delta
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: cGW(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: Z(:)
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'**********************************************'
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write(*,*)'| Unfolded G0W0 calculation |'
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write(*,*)'**********************************************'
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write(*,*)
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! TDA for W
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
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write(*,*)
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! Dimension of the supermatrix
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n2h1p = nO*nO*nS
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n2p1h = nV*nV*nO
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nH = 1 + n2h1p + n2p1h
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! Memory allocation
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allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH))
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! Initialization
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H(:,:) = 0d0
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!---------------------------!
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! Compute GW supermatrix !
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!---------------------------!
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! !
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! | F V2h1p V2p1h | !
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! | | !
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! H = | V2h1p C2h1p 0 | !
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! | | !
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! | V2p1h 0 C2p1h | !
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! !
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!---------------------------!
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!-------------!
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! Block C2h1p !
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!-------------!
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ija = 0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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ija = ija + 1
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klc = 0
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do k=nC+1,nO
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do l=nC+1,nO
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do c=nO+1,nBas-nR
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klc = klc + 1
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H(1+ija,1+klc) &
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= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
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- 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k)
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end do
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end do
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end do
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end do
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end do
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end do
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!-------------!
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! Block C2p1h !
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!-------------!
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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iab = iab + 1
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kcd = 0
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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kcd = kcd + 1
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H(1+n2h1p+iab,1+n2h1p+kcd) &
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= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
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+ 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
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end do
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end do
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end do
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end do
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end do
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end do
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do p=nC+1,nBas
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!---------!
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! Block F !
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!---------!
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H(1,1) = eHF(p)
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!-------------!
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! Block V2h1p !
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!-------------!
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klc = 0
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do k=nC+1,nO
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do l=nC+1,nO
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do c=nO+1,nBas-nR
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klc = klc + 1
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H(1 ,1+klc) = sqrt(2d0)*ERI(p,c,k,l)
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H(1+klc,1 ) = sqrt(2d0)*ERI(p,c,k,l)
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end do
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end do
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end do
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!-------------!
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! Block V2p1h !
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!-------------!
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kcd = 0
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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kcd = kcd + 1
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H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
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H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c)
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end do
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end do
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end do
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!-------------------------!
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! Diagonalize supermatrix !
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!-------------------------!
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cGW(:,:) = H(:,:)
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call diagonalize_matrix(nH,cGW,eGW)
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!-----------------!
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! Compute weights !
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!-----------------!
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Z(:) = 0d0
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do s=1,nH
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Z(s) = Z(s) + cGW(1,s)**2
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end do
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!--------------!
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! Dump results !
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!--------------!
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write(*,*)'-------------------------------------------'
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write(*,'(A35,I3)')' G0W0 energies (eV) for orbital ',p
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write(*,*)'-------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
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'|','#','|','e_QP (eV)','|','Z','|'
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write(*,*)'-------------------------------------------'
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do s=1,nH
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
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enddo
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write(*,*)'-------------------------------------------'
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write(*,*)
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end do
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end subroutine ufG0W0
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@ -115,7 +115,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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do d=nO+1,nBas-nR
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kcd = kcd + 1
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H(p ,nBas+n2h1P+kcd) = sqrt(2d0)*ERI(p,k,d,c)
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H(p ,nBas+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
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H(nBas+n2h1p+kcd,p ) = sqrt(2d0)*ERI(p,k,d,c)
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end do
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@ -201,24 +201,21 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Dump results !
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!--------------!
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write(*,*) '--------------------------------------------'
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write(*,*) ' GW supermatrix quasiparticle energies (eV) '
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write(*,*) '--------------------------------------------'
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write(*,*)
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call matout(nH,1,HaToeV*eGW(:))
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write(*,*)
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write(*,*) '-----------------------'
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write(*,*) ' Quasiparticle weights '
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write(*,*) '-----------------------'
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write(*,*)
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call matout(nH,1,Z(:))
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! write(*,*)
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! write(*,*) '-------------------------'
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! write(*,*) ' GW supermatrix orbitals '
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! write(*,*) '-------------------------'
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! write(*,*)
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! call matout(nH,nH,H)
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! write(*,*)
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write(*,*)'-------------------------------------------'
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write(*,*)' unfolded GW energies (eV) '
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write(*,*)'-------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
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'|','#','|','e_QP (eV)','|','Z','|'
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write(*,*)'-------------------------------------------'
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do s=1,nH
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
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enddo
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write(*,*)'-------------------------------------------'
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write(*,*)
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end subroutine ufGW
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@ -15,7 +15,7 @@ program QuAcK
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logical :: doRPA,doRPAx,doppRPA
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logical :: doADC
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufGW
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
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logical :: doG0T0,doevGT,doqsGT
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logical :: doMCMP2,doMinMCMP2
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logical :: doGTGW = .false.
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@ -169,6 +169,7 @@ program QuAcK
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doufG0W0,doufGW, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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@ -1025,10 +1026,24 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Perform ufGW calculatiom
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! Perform ufG0W0 calculatiom
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!------------------------------------------------------------------------
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doufGW = .true.
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if(doufG0W0) then
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call cpu_time(start_ufGW)
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call ufG0W0(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_ufGW)
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t_ufGW = end_ufGW - start_ufGW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_ufGW,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ufGW calculatiom
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!------------------------------------------------------------------------
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if(doufGW) then
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@ -7,6 +7,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doufG0W0,doufGW, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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@ -23,7 +24,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical,intent(out) :: doRPA,doRPAx,doppRPA
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logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical,intent(out) :: doG0W0,doevGW,doqsGW
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logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
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logical,intent(out) :: doG0T0,doevGT,doqsGT
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logical,intent(out) :: doMCMP2
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@ -72,13 +73,15 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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doG0F3 = .false.
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doevGF3 = .false.
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doG0W0 = .false.
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doevGT = .false.
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doqsGT = .false.
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doG0W0 = .false.
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doevGW = .false.
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doqsGW = .false.
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doufG0W0 = .false.
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doufGW = .false.
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doG0T0 = .false.
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doevGW = .false.
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doqsGW = .false.
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doevGT = .false.
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doqsGT = .false.
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doMCMP2 = .false.
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@ -146,10 +149,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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! Read GW methods
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read(1,*)
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') doG0W0 = .true.
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if(answer2 == 'T') doevGW = .true.
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if(answer3 == 'T') doqsGW = .true.
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read(1,*) answer1,answer2,answer3,answer4,answer5
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if(answer1 == 'T') doG0W0 = .true.
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if(answer2 == 'T') doevGW = .true.
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if(answer3 == 'T') doqsGW = .true.
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if(answer4 == 'T') doufG0W0 = .true.
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if(answer5 == 'T') doufGW = .true.
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! Read GT methods
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