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print qsGGW

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Pierre-Francois Loos 2023-11-08 21:24:56 +01:00
parent d04eb0950e
commit 67f8fcd0da
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src/GW/print_qsGGW.f90 Normal file
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subroutine print_qsGGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
! Print information for the generalized version of qsGW
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: ET
double precision,intent(in) :: EV
double precision,intent(in) :: EJ
double precision,intent(in) :: Ex
double precision,intent(in) :: EcGM
double precision,intent(in) :: EcRPA
double precision,intent(in) :: Conv
double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: c(nBas)
double precision,intent(in) :: SigC(nBas,nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: EqsGW
double precision,intent(in) :: dipole(ncart)
! Local variables
integer :: p,ixyz,HOMO,LUMO
double precision :: Gap
double precision,external :: trace_matrix
! Output variables
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO)
! Compute energies
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
endif
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas
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)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'qsGGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsGGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsGGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' qsGGW total energy =',ENuc + EqsGW,' au'
write(*,'(2X,A60,F15.6,A3)') ' qsGGW exchange energy =',Ex,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@qsgGW correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsGGW correlation energy =',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Dump results for final iteration
if(Conv < thresh) then
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' Summary '
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',EcGM,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGGW energy: ',ENuc + EqsGW,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------'
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGGW orbital coefficients'
write(*,'(A50)') '---------------------------------------'
call matout(nBas,nBas,c)
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGGW orbital energies'
write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eGW)
write(*,*)
endif
end subroutine