mirror of https://github.com/pfloos/quack
532 lines
13 KiB
Fortran
532 lines
13 KiB
Fortran
subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Unfold GW equations
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: TDA_W
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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 :: ia,ja,kc,lc
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integer :: klc,kcd,ija,iab
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logical :: print_W = .false.
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logical :: dRPA
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integer :: ispin
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double precision :: EcRPA
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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 :: eGW(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:)
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logical :: verbose = .true.
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double precision,parameter :: cutoff1 = 0.01d0
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double precision,parameter :: cutoff2 = 0.01d0
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double precision :: eF
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double precision,parameter :: window = 2d0
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double precision :: start_timing,end_timing,timing
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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(*,*)'* Restricted Upfolded GW Calculation *'
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write(*,*)'**************************************'
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write(*,*)
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! Dimension of the supermatrix
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n2h1p = nO*nO*nV
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n2p1h = nV*nV*nO
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nH = nBas + n2h1p + n2p1h
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! Memory allocation
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allocate(H(nH,nH),eGW(nH),Z(nH))
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! Initialization
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dRPA = .true.
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EcRPA = 0d0
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eF = 0.5d0*(eHF(nO+1) + eHF(nO))
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!-------------------!
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! Compute screening !
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!-------------------!
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if(.not. TDA_W) then
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! Memory allocation
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allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
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! Spin manifold
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ispin = 1
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
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call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
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!--------------------------!
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! Compute spectral weights !
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!--------------------------!
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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deallocate(Aph,Bph,XpY,XmY)
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end if
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! Initialization
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H(:,:) = 0d0
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if (TDA_W) then
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! TDA for W
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write(*,*) 'Tamm-Dancoff approximation actived!'
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write(*,*)
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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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call wall_time(start_timing)
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!---------!
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! Block F !
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!---------!
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do p=nC+1,nBas-nR
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H(p,p) = eHF(p)
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end do
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!-------------!
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! Block V2h1p !
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!-------------!
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do p=nC+1,nBas-nR
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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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H(p ,nBas+ija) = sqrt(2d0)*ERI(p,a,i,j)
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H(nBas+ija,p ) = sqrt(2d0)*ERI(p,a,i,j)
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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 V2p1h !
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!-------------!
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do p=nC+1,nBas-nR
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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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H(p ,nBas+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
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H(nBas+n2h1p+iab,p ) = sqrt(2d0)*ERI(p,i,b,a)
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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 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(nBas+ija,nBas+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(nBas+n2h1p+iab,nBas+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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call wall_time(end_timing)
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timing = end_timing - start_timing
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for construction of supermatrix = ',timing,' seconds'
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write(*,*)
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else
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! RPA for W
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write(*,*) 'Tamm-Dancoff approximation deactivated!'
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write(*,*)
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!---------------------------!
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! Compute GW supermatrix !
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!---------------------------!
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! !
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! | F W2h1p W2p1h | !
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! | | !
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! H = | W2h1p D2h1p 0 | !
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! | | !
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! | W2p1h 0 D2p1h | !
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! !
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!---------------------------!
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call wall_time(start_timing)
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!---------!
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! Block F !
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!---------!
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do p=nC+1,nBas-nR
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H(p,p) = eHF(p)
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end do
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!-------------!
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! Block W2h1p !
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!-------------!
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do p=nC+1,nBas-nR
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ija = 0
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do i=nC+1,nO
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do ja=1,nS
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ija = ija + 1
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H(p ,nBas+ija) = sqrt(2d0)*rho(p,i,ja)
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H(nBas+ija,p ) = sqrt(2d0)*rho(p,i,ja)
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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 W2p1h !
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!-------------!
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do p=nC+1,nBas-nR
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iab = 0
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do ia=1,nS
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do b=nO+1,nBas-nR
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iab = iab + 1
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H(p ,nBas+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia)
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H(nBas+n2h1p+iab,p ) = sqrt(2d0)*rho(p,b,ia)
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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 D2h1p !
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!-------------!
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ija = 0
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do i=nC+1,nO
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do ja=1,nS
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ija = ija + 1
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H(nBas+ija,nBas+ija) = eHF(i) - Om(ja)
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end do
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end do
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!-------------!
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! Block D2p1h !
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!-------------!
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iab = 0
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do ia=1,nS
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do b=nO+1,nBas-nR
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iab = iab + 1
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H(nBas+n2h1p+iab,nBas+n2h1p+iab) = eHF(b) + Om(ia)
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end do
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end do
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call wall_time(end_timing)
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timing = end_timing - start_timing
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for construction of supermatrix = ',timing,' seconds'
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write(*,*)
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end if
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!-------------------------!
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! Diagonalize supermatrix !
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!-------------------------!
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call wall_time(start_timing)
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call diagonalize_matrix(nH,H,eGW)
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call wall_time(end_timing)
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timing = end_timing - start_timing
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for diagonalization of supermatrix = ',timing,' seconds'
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write(*,*)
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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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do p=nC+1,nBas-nR
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Z(s) = Z(s) + H(p,s)**2
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end do
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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(*,'(1X,A45)')'| GW energies (eV) for all orbitals |'
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write(*,*)'---------------------------------------------'
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write(*,'(1X,A1,1X,A5,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
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'|','#','|','e_QP','|','Z','|'
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write(*,*)'---------------------------------------------'
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do s=1,nH
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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! if(Z(s) > cutoff1) then
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write(*,'(1X,A1,1X,I5,1X,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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end if
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end do
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write(*,*)'---------------------------------------------'
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write(*,*)
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if(verbose) then
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if(TDA_W) then
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! TDA printing format
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do s=1,nH
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A12,1X,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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'Eigenvalue #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
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' Configuration ',' Coefficient ',' Weight '
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write(*,*)'-------------------------------------------------------------'
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do p=nC+1,nO
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if(abs(H(p,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
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' (',p,') ',H(p,s),H(p,s)**2
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end do
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do p=nO+1,nBas-nR
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if(abs(H(p,s)) > cutoff2) &
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write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
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' (',p,') ',H(p,s),H(p,s)**2
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end do
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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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if(abs(H(nBas+ija,s)) > cutoff2) &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
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' (',i,',',j,') -> (',a,') ',H(nBas+ija,s),H(nBas+ija,s)**2
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end do
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end do
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end do
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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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if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
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' (',i,') -> (',a,',',b,') ',H(nBas+n2h1p+iab,s),H(nBas+n2h1p+iab,s)**2
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end if
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end do
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else
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! non-TDA printing format
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do s=1,nH
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A12,1X,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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'Eigenvalue #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
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' Conf. (p,ia) ',' Coefficient ',' Weight '
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write(*,*)'-------------------------------------------------------------'
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do p=nC+1,nO
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if(abs(H(p,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
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' (',p,' ) ',H(p,s),H(p,s)**2
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end do
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do p=nO+1,nBas-nR
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if(abs(H(p,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
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' (',p,' ) ',H(p,s),H(p,s)**2
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end do
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ija = 0
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do i=nC+1,nO
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do ja=1,nS
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ija = ija + 1
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if(abs(H(nBas+ija,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
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' (',i,',',ja,') ',H(nBas+ija,s),H(nBas+ija,s)**2
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end do
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end do
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iab = 0
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do ia=1,nS
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do b=nO+1,nBas-nR
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iab = iab + 1
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if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
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' (',ia,',',b,') ',H(nBas+n2h1p+iab,s),H(nBas+n2h1p+iab,s)**2
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end do
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end do
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end if
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end do
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end if
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end if
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end subroutine
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