mirror of https://github.com/pfloos/quack
604 lines
16 KiB
Fortran
604 lines
16 KiB
Fortran
subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Upfolded G0T0pp 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_T
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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 :: ij,ab
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integer :: klc,kcd,ija,ijb,iab,jab
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logical :: print_T = .false.
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logical :: dRPA
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integer :: ispin
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integer :: iblock
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integer :: nOOs,nOOt
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integer :: nVVs,nVVt
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double precision :: EcRPA(nspin)
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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 :: eGT(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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double precision,allocatable :: Om1s(:),Om1t(:)
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double precision,allocatable :: X1s(:,:),X1t(:,:)
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double precision,allocatable :: Y1s(:,:),Y1t(:,:)
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double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
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double precision,allocatable :: Om2s(:),Om2t(:)
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double precision,allocatable :: X2s(:,:),X2t(:,:)
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double precision,allocatable :: Y2s(:,:),Y2t(:,:)
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double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
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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 G0T0pp Calculation *'
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write(*,*)'******************************************'
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write(*,*)
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! Dimensions of the ppRPA linear reponse matrices
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! nOOs = nO*(nO + 1)/2
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! nVVs = nV*(nV + 1)/2
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nOOs = nO*nO
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nVVs = nV*nV
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nOOt = nO*(nO - 1)/2
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nVVt = nV*(nV - 1)/2
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! nOO = nO*nO
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! nVV = nV*nV
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! Dimension of the supermatrix
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n2h1p = (nOOs+nOOt)*nV
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n2p1h = (nVVs+nVVt)*nO
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nH = 1 + n2h1p + n2p1h
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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 T-matrix !
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!------------------!
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if(.not. TDA_T) then
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! Memory allocation
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allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
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Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
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rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
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Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
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Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
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rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt))
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! alpha-beta block
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ispin = 1
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! iblock = 1
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iblock = 3
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! Compute linear response
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allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
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call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
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call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
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call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
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call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
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if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:))
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if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:))
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! Compute excitation densities
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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deallocate(Bpp,Cpp,Dpp,X1s,Y1s,X2s,Y2s)
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! alpha-alpha block
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ispin = 2
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! iblock = 2
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iblock = 4
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! Compute linear response
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allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
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call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
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call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
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call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
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call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
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if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
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if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t)
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! Compute excitation densities
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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deallocate(Bpp,Cpp,Dpp,X1t,Y1t,X2t,Y2t)
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end if
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! Memory allocation
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allocate(H(nH,nH),eGT(nH),Z(nH))
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!-------------------------!
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! Main loop over orbitals !
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!-------------------------!
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do p=nO,nO+1
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H(:,:) = 0d0
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if (TDA_T) then
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! TDA for T
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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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! H(1,1) = eHF(p)
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!-------------!
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! Block V2h1p !
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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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!
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! H(1 ,1+ija) = ERI(p,a,i,j)
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! H(1+ija,1 ) = ERI(p,a,i,j)
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!
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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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!
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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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!
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! H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
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! H(1+n2h1p+iab,1 ) = sqrt(2d0)*ERI(p,i,b,a)
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!
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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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! !-------------!
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! ! Block C2h1p !
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! !-------------!
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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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!
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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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!
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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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!
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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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! end do
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! end do
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! end do
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!
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! !-------------!
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! ! Block C2p1h !
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! !-------------!
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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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!
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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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!
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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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!
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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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! end do
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! end do
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! end do
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!
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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 T
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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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H(1,1) = eHF(p)
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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 ij=1,nOOs
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do a=nO+1,nBas-nR
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ija = ija + 1
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H(1+ija,1+ija) = - eHF(a) + Om2s(ij)
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end do
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end do
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do ij=1,nOOt
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do a=nO+1,nBas-nR
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ija = ija + 1
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H(1+ija,1+ija) = - eHF(a) + Om2t(ij)
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end do
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end do
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!-------------!
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! Block W2h1p !
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!-------------!
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ija = 0
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do ij=1,nOOs
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do a=nO+1,nBas-nR
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ija = ija + 1
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H(1 ,1+ija) = rho2s(p,a,ij)
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H(1+ija,1 ) = rho2s(p,a,ij)
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end do
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end do
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do ij=1,nOOt
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do a=nO+1,nBas-nR
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ija = ija + 1
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H(1 ,1+ija) = rho2t(p,a,ij)
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H(1+ija,1 ) = rho2t(p,a,ij)
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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 ab=1,nVVs
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do i=nC+1,nO
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iab = iab + 1
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H(1+n2h1p+iab,1+n2h1p+iab) = - eHF(i) + Om1s(ab)
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end do
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end do
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do ab=1,nVVt
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do i=nC+1,nO
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iab = iab + 1
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H(1+n2h1p+iab,1+n2h1p+iab) = - eHF(i) + Om1t(ab)
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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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iab = 0
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do ab=1,nVVs
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do i=nC+1,nO
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iab = iab + 1
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H(1 ,1+n2h1p+iab) = rho1s(p,i,ab)
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H(1+n2h1p+iab,1 ) = rho1s(p,i,ab)
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end do
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end do
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do ab=1,nVVt
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do i=nC+1,nO
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iab = iab + 1
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H(1 ,1+n2h1p+iab) = rho1t(p,i,ab)
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H(1+n2h1p+iab,1 ) = rho1t(p,i,ab)
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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,eGT)
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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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do s=1,nH
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Z(s) = H(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(*,'(1X,A34,I3,A6)')'| G0T0pp 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','|','Z','|'
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write(*,*)'-------------------------------------------'
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do s=1,nH
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if(eGT(s) < eF .and. eGT(s) > eF - window) then
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! if(Z(s) > cutoff1) then
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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,'|',eGT(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_T) then
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! TDA printing format
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! do s=1,nH
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!
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! if(eGT(s) < eF .and. eGT(s) > eF - window) then
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!
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! write(*,*)'-------------------------------------------------------------'
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! write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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! 'Orbital',p,' and #',s,':','e_QP = ',eGT(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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!
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! if(p <= nO) &
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! write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
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! ' (',p,') ',H(1,s),H(1,s)**2
|
|
! if(p > nO) &
|
|
! write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
|
|
! ' (',p,') ',H(1,s),H(1,s)**2
|
|
!
|
|
! ija = 0
|
|
! do i=nC+1,nO
|
|
! do j=nC+1,nO
|
|
! do a=nO+1,nBas-nR
|
|
! ija = ija + 1
|
|
!
|
|
! if(abs(H(1+ija,s)) > cutoff2) &
|
|
! write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
|
|
! ' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2
|
|
!
|
|
! end do
|
|
! end do
|
|
! end do
|
|
!
|
|
! iab = 0
|
|
! do i=nC+1,nO
|
|
! do a=nO+1,nBas-nR
|
|
! do b=nO+1,nBas-nR
|
|
! iab = iab + 1
|
|
!
|
|
! if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
|
|
! write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
|
|
! ' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
|
|
!
|
|
! end do
|
|
! end do
|
|
! end do
|
|
|
|
! write(*,*)'-------------------------------------------------------------'
|
|
! write(*,*)
|
|
|
|
! end if
|
|
|
|
! end do
|
|
|
|
else
|
|
|
|
! non-TDA printing format
|
|
|
|
do s=1,nH
|
|
|
|
if(eGT(s) < eF .and. eGT(s) > eF - window) then
|
|
! if(Z(s) > cutoff2) then
|
|
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
|
|
'Orbital',p,' and #',s,':','e_QP = ',eGT(s)*HaToeV,' eV and Z = ',Z(s)
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,'(1X,A24,1X,A20,1X,A15,1X)') &
|
|
' Conf. (i,ab) or (a,ij) ',' Coefficient ',' Weight '
|
|
write(*,*)'-------------------------------------------------------------'
|
|
|
|
if(p <= nO) &
|
|
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
|
|
' (',p,') ',H(1,s),H(1,s)**2
|
|
if(p > nO) &
|
|
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
|
|
' (',p,') ',H(1,s),H(1,s)**2
|
|
|
|
ija = 0
|
|
do ij=1,nOOs+nOOt
|
|
do a=nO+1,nBas-nR
|
|
ija = ija + 1
|
|
|
|
if(abs(H(1+ija,s)) > cutoff2) &
|
|
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
|
|
' (',a,',',ij,') ',H(1+ija,s),H(1+ija,s)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
iab = 0
|
|
do ab=1,nVVs+nVVt
|
|
do i=nC+1,nO
|
|
iab = iab + 1
|
|
|
|
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
|
|
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
|
|
' (',i,',',ab,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end do
|
|
|
|
end if
|
|
|
|
end if
|
|
|
|
end do
|
|
|
|
end subroutine
|