mirror of
https://github.com/pfloos/quack
synced 2024-08-15 00:58:34 +02:00
70 lines
3.2 KiB
Fortran
70 lines
3.2 KiB
Fortran
|
subroutine print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
|
||
|
|
||
|
! Print one-electron energies and other stuff for UG0T0
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
integer,intent(in) :: nBas
|
||
|
integer,intent(in) :: nO(nspin)
|
||
|
double precision,intent(in) :: ENuc
|
||
|
double precision,intent(in) :: EUHF
|
||
|
double precision,intent(in) :: EcGM
|
||
|
double precision,intent(in) :: EcRPA(nspin)
|
||
|
double precision,intent(in) :: eHF(nBas,nspin)
|
||
|
double precision,intent(in) :: SigT(nBas,nspin)
|
||
|
double precision,intent(in) :: Z(nBas,nspin)
|
||
|
double precision,intent(in) :: eGT(nBas,nspin)
|
||
|
|
||
|
integer :: p
|
||
|
integer :: ispin
|
||
|
double precision :: HOMO(nspin)
|
||
|
double precision :: LUMO(nspin)
|
||
|
double precision :: Gap(nspin)
|
||
|
|
||
|
! HOMO and LUMO
|
||
|
do ispin=1,nspin
|
||
|
if(nO(ispin) > 0) then
|
||
|
HOMO(ispin) = eGT(nO(ispin),ispin)
|
||
|
LUMO(ispin) = eGT(nO(ispin)+1,ispin)
|
||
|
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
|
||
|
else
|
||
|
HOMO(ispin) = 0d0
|
||
|
LUMO(ispin) = eGT(1,ispin)
|
||
|
Gap(ispin) = 0d0
|
||
|
end if
|
||
|
end do
|
||
|
|
||
|
! Dump results
|
||
|
|
||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||
|
write(*,*)' Unrestricted one-shot G0T0 calculation (T-matrix self-energy) '
|
||
|
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)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
|
||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||
|
|
||
|
do p=1,nBas
|
||
|
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
|
||
|
'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigT(p,1)*HaToeV,SigT(p,2)*HaToeV,'|', &
|
||
|
Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|'
|
||
|
enddo
|
||
|
|
||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||
|
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
|
||
|
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
|
||
|
write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
|
||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (singlet) =',EcRPA(1),' au'
|
||
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (triplet) =',EcRPA(2),' au'
|
||
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
|
||
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au'
|
||
|
write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 correlation energy =',EcGM,' au'
|
||
|
write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 total energy =',ENuc + EUHF + EcGM,' au'
|
||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||
|
write(*,*)
|
||
|
|
||
|
end subroutine print_UG0T0
|
||
|
|
||
|
|