mirror of https://github.com/pfloos/quack
186 lines
5.3 KiB
Fortran
186 lines
5.3 KiB
Fortran
subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform eigenvalue self-consistent second-order Green function calculation
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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) :: dophBSE
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logical,intent(in) :: doppBSE
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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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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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logical,intent(in) :: linearize
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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) :: nO
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integer,intent(in) :: nC
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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) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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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 :: Ec
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double precision :: EcBSE
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double precision :: Conv
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double precision :: rcond
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double precision,allocatable :: eGF(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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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(*,*)'* Generalized evGF2 Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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! Memory allocation
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allocate(SigC(nBas),Z(nBas),eGF(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
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! Initialization
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Conv = 1d0
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nSCF = 0
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n_diis = 0
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e_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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eGF(:) = eHF(:)
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eOld(:) = eHF(:)
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rcond = 0d0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Frequency-dependent second-order contribution
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if(regularize) then
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! call GGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
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else
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call GGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
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end if
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! Solve the quasi-particle equation
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if(linearize) then
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search *** '
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write(*,*)
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call GGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
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end if
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Conv = maxval(abs(eGF - eOld))
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! Print results
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call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
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call print_evGGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
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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,eGF-eOld,eGF)
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if(abs(rcond) < 1d-15) n_diis = 0
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eOld(:) = eGF(:)
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! Increment
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nSCF = nSCF + 1
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end do
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!------------------------------------------------------------------------
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! End main SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Perform BSE2 calculation
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if(dophBSE) then
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call GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@evGGF2 correlation energy =',EcBSE,' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@evGGF2 total energy =',ENuc + ERHF + EcBSE,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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! Perform ppBSE2 calculation
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! if(doppBSE) then
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! call GGF2_ppBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGGF2 correlation energy =',EcBSE),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGGF2 total energy =',ENuc + ERHF + EcBSE,' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! Testing zone
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if(dotest) then
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call dump_test_value('G','evGF2 correlation energy',Ec)
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call dump_test_value('G','evGF2 HOMO energy',eGF(nO))
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call dump_test_value('G','evGF2 LUMO energy',eGF(nO+1))
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end if
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end subroutine
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