mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
123 lines
4.0 KiB
Fortran
123 lines
4.0 KiB
Fortran
subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,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) :: 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) :: singlet
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logical,intent(in) :: triplet
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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(nspin)
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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(*,*)'| One-shot second-order Green function |'
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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 GF2_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 (experimental) *** '
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write(*,*)
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call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
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end if
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! Print results
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
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call print_G0F2(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 GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,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)') 'Tr@phBSE@G0F2 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy =',sum(EcBSE(:))
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 total energy =',ENuc + EHF + sum(EcBSE(:))
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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 GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,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@G0F2 correlation energy (singlet) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 correlation energy (triplet) =',3d0*EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 correlation energy =',EcBSE(1) + 3d0*EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end subroutine
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