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https://github.com/pfloos/quack
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evUGT
This commit is contained in:
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342
src/GT/evUGT.f90
Normal file
342
src/GT/evUGT.f90
Normal file
@ -0,0 +1,342 @@
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subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF, &
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Vxc,eG0T0)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: Vxc(nBas,nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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double precision,intent(in) :: eG0T0(nBas,nspin)
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! Local variables
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integer :: nSCF
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integer :: n_diis
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double precision :: rcond(nspin)
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double precision :: Conv
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integer :: ispin,is
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integer :: iblock
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integer :: nH_sc,nH_sf,nHaa,nHab,nHbb
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integer :: nP_sc,nP_sf,nPaa,nPab,nPbb
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double precision :: EcRPA(nspin),Ecaa,Ecbb
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision,allocatable :: Omega1ab(:),Omega1aa(:),Omega1bb(:)
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double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:)
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double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:)
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double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:)
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double precision,allocatable :: Omega2ab(:),Omega2aa(:),Omega2bb(:)
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double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:)
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double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:)
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double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:)
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double precision,allocatable :: SigX(:,:)
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double precision,allocatable :: SigT(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: eGT(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: error_diis(:,:,:)
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double precision,allocatable :: e_diis(:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0T0 calculation |'
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write(*,*)'| *** Unrestricted version *** |'
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write(*,*)'************************************************'
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write(*,*)
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! Dimensions of the pp-URPA linear reponse matrices
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nPaa = nV(1)*(nV(1)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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nHaa = nO(1)*(nO(1)-1)/2;
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nHbb = nO(2)*(nO(2)-1)/2;
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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nP_sc = nPab
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nH_sc = nHab
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nP_sf = nPaa + nPbb
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nH_sf = nHaa + nHbb
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! Memory allocation
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allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), &
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Omega2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), &
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rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), &
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Omega1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), &
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Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), &
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rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), &
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Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
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Omega2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
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rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), &
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SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin), &
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eGT(nBas,nspin),eOld(nBas,nspin),error_diis(nBas,max_diis,nspin), &
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e_diis(nBas,max_diis,nspin))
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!----------------------------------------------
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! Compute the exchange part of the self-energy
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!----------------------------------------------
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do is=1,nspin
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call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI_AO, &
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SigX(:,is))
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end do
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!Initialization
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nSCF = 0
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n_diis = 0
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Conv = 1d0
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e_diis(:,:,:) = 0d0
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error_diis(:,:,:) = 0d0
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eGT(:,:) = eG0T0(:,:)
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eOld(:,:) = eGT(:,:)
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Z(:,:) = 1d0
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rcond(:) = 0d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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!----------------------------------------------
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! alpha-beta block
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!----------------------------------------------
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ispin = 1
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iblock = 3
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! iblock = 1
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! Compute linear response
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
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Omega2ab,X2ab,Y2ab,EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:))
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call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:))
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!----------------------------------------------
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! alpha-alpha block
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!----------------------------------------------
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ispin = 2
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iblock = 4
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! Compute linear response
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
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Omega2aa,X2aa,Y2aa,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nPaa,Omega1aa(:))
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call print_excitation('pp-RPA (N-2)',iblock,nHaa,Omega2aa(:))
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!----------------------------------------------
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! beta-beta block
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!----------------------------------------------
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ispin = 2
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iblock = 7
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! Compute linear response
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
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Omega2bb,X2bb,Y2bb,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nPbb,Omega1bb(:))
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call print_excitation('pp-RPA (N-2)',iblock,nHbb,Omega2bb(:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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EcGM = 0d0
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SigT(:,:) = 0d0
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Z(:,:) = 0d0
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!alpha-beta block
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iblock = 3
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call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
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rho1ab,X2ab,Y2ab,rho2ab)
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!alpha-alpha block
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iblock = 4
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call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
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rho1aa,X2aa,Y2aa,rho2aa)
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!beta-beta block
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iblock = 7
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call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
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rho1bb,X2bb,Y2bb,rho2bb)
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call unrestricted_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
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nPab,nPbb,eHF,Omega1aa,Omega1ab,Omega1bb,&
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rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
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Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
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call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,&
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nPaa,nPab,nPbb,eHF,Omega1aa,Omega1ab,&
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Omega1bb,rho1aa,rho1ab,rho1bb, &
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Omega2aa,Omega2ab,Omega2bb,rho2aa, &
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rho2ab,rho2bb,Z)
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Z(:,:) = 1d0/(1d0 - Z(:,:))
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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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eGT(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)
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! Convergence criteria
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Conv = maxval(abs(eGT(:,:) - eOld(:,:)))
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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! Compute the ppRPA correlation energy
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!alpha-beta block
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ispin = 1
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iblock = 3
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
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Omega2ab,X2ab,Y2ab,EcRPA(ispin))
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!alpha-alpha block
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ispin = 2
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iblock = 4
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
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Omega2aa,X2aa,Y2aa,EcRPA(ispin))
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Ecaa = EcRPA(2)
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!beta-beta block
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iblock = 7
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
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Omega2bb,X2bb,Y2bb,EcRPA(ispin))
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Ecbb = EcRPA(2)
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EcRPA(2) = Ecaa + Ecbb
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EcRPA(1) = EcRPA(1) - EcRPA(2)
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EcRPA(2) = 3d0*EcRPA(2)
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call print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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do is=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis, &
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error_diis(:,1:n_diis,is), &
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e_diis(:,1:n_diis,is),eGT(:,is)-eOld(:,is), &
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eGT(:,is))
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end do
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! Reset DIIS if required
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if(minval(rcond(:)) < 1d-15) n_diis = 0
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! Save quasiparticles energy for next cycle
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eOld(:,:) = eGT(:,:)
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! Increment
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nSCF = nSCF + 1
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enddo
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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! Free memory
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deallocate(Omega1ab,X1ab,Y1ab,Omega2ab,X2ab,Y2ab,rho1ab,rho2ab, &
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Omega1aa,X1aa,Y1aa,Omega2aa,X2aa,Y2aa,rho1aa,rho2aa, &
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Omega1bb,X1bb,Y1bb,Omega2bb,X2bb,Y2bb,rho1bb,rho2bb)
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end subroutine evUGT
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69
src/GT/print_evUGT.f90
Normal file
69
src/GT/print_evUGT.f90
Normal file
@ -0,0 +1,69 @@
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subroutine print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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! Print one-electron energies and other stuff for UG0T0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: EcRPA(nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigT(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGT(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGT(nO(ispin),ispin)
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LUMO(ispin) = eGT(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGT(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0T0 calculation (T-matrix self-energy) '
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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,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigT(p,1)*HaToeV,SigT(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|'
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enddo
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|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
|
||||
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
|
||||
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (singlet) =',EcRPA(1),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (triplet) =',EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 correlation energy =',EcGM,' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 total energy =',ENuc + EUHF + EcGM,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_evUGT
|
||||
|
||||
|
||||
@ -1188,7 +1188,12 @@ program QuAcK
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'!!! evGT NYI at the unrestricted level !!!'
|
||||
!print*,'!!! evGT NYI at the unrestricted level !!!'
|
||||
call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
|
||||
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
else
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user