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https://github.com/pfloos/quack
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122 lines
5.0 KiB
Fortran
122 lines
5.0 KiB
Fortran
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
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! Print one-electron energies and other stuff for qsGW
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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) :: 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) :: EcGM
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double precision,intent(in) :: EcRPA
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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) :: eGW(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) :: dipole(ncart)
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! Local variables
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integer :: x,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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double precision,intent(out) :: EqsGW
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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 = eGW(LUMO)-eGW(HOMO)
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! Compute energies
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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,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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endif
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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 x=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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'|',x,'|',eHF(x)*HaToeV,'|',SigC(x,x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
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enddo
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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,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',ENuc + EqsGW,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGW exchange energy:',Ex,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsGW correlation energy:',EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' 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,' 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: ',EcGM,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' 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)') ' qsGW energy: ',ENuc + EqsGW,' 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)') ' qsGW 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)') ' qsGW MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGW)
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write(*,*)
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endif
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end subroutine print_qsGW
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