mirror of https://github.com/pfloos/quack
117 lines
5.0 KiB
Fortran
117 lines
5.0 KiB
Fortran
subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole)
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! Print one-electron energies and other stuff for qsGF2
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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) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: SigC(nBas,nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: Ex
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double precision,intent(in) :: Ec
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double precision,intent(in) :: EqsGF
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: q,ixyz,HOMO,LUMO
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double precision :: Gap
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double precision,external :: trace_matrix
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! Output variables
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eGF(LUMO)-eGF(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
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else
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write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
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end if
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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)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do q=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF(q)*HaToeV,'|'
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'qsGF2 HOMO energy =',eGF(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'qsGF2 LUMO energy =',eGF(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'qsGF2 HOMO-LUMO gap =',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') ' qsGF2 total energy =',ENuc + EqsGF,' au'
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write(*,'(2X,A60,F15.6,A3)') ' qsGF2 exchange energy =',Ex,' au'
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write(*,'(2X,A60,F15.6,A3)') ' qsGF2 correlation energy =',Ec,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Dump results for final iteration
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if(Conv < thresh) then
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' Summary '
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGF,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,c)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGF)
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write(*,*)
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end if
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end subroutine
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