4
1
mirror of https://github.com/pfloos/quack synced 2024-07-05 02:46:01 +02:00
quack/src/QuAcK/print_G0T0.f90

52 lines
2.2 KiB
Fortran
Raw Normal View History

2019-10-20 08:18:58 +02:00
subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
2019-10-16 18:14:47 +02:00
! Print one-electron energies and other stuff for G0T0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
2019-10-20 08:18:58 +02:00
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA(nspin)
2019-10-17 22:07:41 +02:00
double precision,intent(in) :: e(nBas),SigT(nBas),Z(nBas),eGW(nBas)
2019-10-16 18:14:47 +02:00
integer :: x,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' 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)') &
2019-10-17 22:07:41 +02:00
'|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
2019-10-16 18:14:47 +02:00
write(*,*)'-------------------------------------------------------------------------------'
do x=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)') &
2019-10-17 22:07:41 +02:00
'|',x,'|',e(x)*HaToeV,'|',SigT(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
2019-10-16 18:14:47 +02:00
enddo
write(*,*)'-------------------------------------------------------------------------------'
2019-10-20 08:18:58 +02:00
write(*,'(2X,A40,F15.6)') 'G0T0 HOMO energy (eV) :',eGW(HOMO)*HaToeV
write(*,'(2X,A40,F15.6)') 'G0T0 LUMO energy (eV) :',eGW(LUMO)*HaToeV
write(*,'(2X,A40,F15.6)') 'G0T0 HOMO-LUMO gap (eV) :',Gap*HaToeV
2019-10-16 18:14:47 +02:00
write(*,*)'-------------------------------------------------------------------------------'
2019-10-20 08:18:58 +02:00
write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A40,F15.6)') 'RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
2019-10-16 18:14:47 +02:00
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_G0T0