mirror of
https://github.com/pfloos/quack
synced 2024-12-26 22:33:50 +01:00
332 lines
12 KiB
Fortran
332 lines
12 KiB
Fortran
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, &
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nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
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! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
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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_W
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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) :: singlet
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logical,intent(in) :: triplet
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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) :: PHF(nBas,nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: Vxc(nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: eG0T0(nBas)
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! Local variables
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logical :: linear_mixing
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integer :: nSCF
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integer :: n_diis
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double precision :: rcond
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double precision :: Conv
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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 :: dERI
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double precision :: xERI
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double precision :: alpha
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: e_diis(:,:)
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double precision,allocatable :: eGT(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: Omega1s(:),Omega1t(:)
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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 :: Omega2s(:),Omega2t(:)
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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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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 :: Omega(:,:)
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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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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGT calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Dimensions of the pp-RPA linear reponse matrices
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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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! Memory allocation
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allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
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Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
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rho1s(nBas,nO,nVVs),rho2s(nBas,nV,nOOs), &
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Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
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Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
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rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), &
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eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), &
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error_diis(nBas,max_diis),e_diis(nBas,max_diis))
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! Compute the exchange part of the self-energy
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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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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!------------------------------------------------------------------------
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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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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:),ERI_MO(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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! call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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! call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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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 linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:),ERI_MO(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),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,nVVt,Omega1t(:))
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! call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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SigT(:) = 0d0
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Z(:) = 0d0
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iblock = 3
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dERI = +1d0
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xERI = +0d0
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alpha = +1d0
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
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call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:))
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iblock = 4
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dERI = +1d0
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xERI = -1d0
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alpha = +1d0
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
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call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:))
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Z(:) = 1d0/(1d0 - Z(:))
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! Solve the quasi-particle equation
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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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call print_evGT(nBas,nO,nSCF,Conv,eHF(:),SigT(:),Z(:),eGT(:))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGT(:)-eOld(:),eGT(:))
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! Reset DIIS if required
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if(abs(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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! Compute the ppRPA correlation energy
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ispin = 1
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iblock = 3
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call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:),ERI_MO(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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ispin = 2
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iblock = 4
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call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:),ERI_MO(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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EcRPA(1) = EcRPA(1) - EcRPA(2)
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EcRPA(2) = 3d0*EcRPA(2)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Perform BSE calculation
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if(BSE) then
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call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGT,eGT,EcRPA,EcBSE)
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if(exchange_kernel) then
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EcRPA(1) = 0.5d0*EcRPA(1)
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EcRPA(2) = 1.5d0*EcRPA(1)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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if(doACFDT) then
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write(*,*) '------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of BSE correlation energy'
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write(*,*) '------------------------------------------------------'
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write(*,*)
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if(doXBS) then
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write(*,*) '*** scaled screening version (XBS) ***'
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write(*,*)
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_MO,eGT,eGT,EcAC)
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if(exchange_kernel) then
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EcAC(1) = 0.5d0*EcAC(1)
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EcAC(2) = 1.5d0*EcAC(1)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end if
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end subroutine evGT
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