mirror of https://github.com/pfloos/quack
130 lines
3.7 KiB
Fortran
130 lines
3.7 KiB
Fortran
subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform a one-shot 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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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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double precision :: Ec
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double precision :: EcBSE
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double precision,allocatable :: eGFlin(:)
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double precision,allocatable :: eGF(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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! Hello world
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write(*,*)
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write(*,*)'********************************'
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write(*,*)'* Generalized G0F2 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),eGFlin(nBas),eGF(nBas))
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! Frequency-dependent second-order contribution
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if(regularize) then
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! call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z)
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else
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call GGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z)
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end if
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eGFlin(:) = eHF(:) + Z(:)*SigC(:)
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if(linearize) then
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write(*,*) '*** Quasiparticle energies obtained by linearization ***'
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eGF(:) = eGFlin(:)
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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,eGFlin,eHF,eGF,Z)
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end if
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! Print results
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call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
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call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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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@GG0F2 correlation energy =',EcBSE,' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@GG0F2 total energy =',ENuc + EHF + 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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!
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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@GG0F2 correlation energy =',EcBSE,' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 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','G0F2 correlation energy',Ec)
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call dump_test_value('G','G0F2 HOMO energy',eGF(nO))
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call dump_test_value('G','G0F2 LUMO energy',eGF(nO+1))
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end if
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end subroutine
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