mirror of
https://github.com/pfloos/quack
synced 2024-09-02 01:23:44 +02:00
66 lines
3.1 KiB
Fortran
66 lines
3.1 KiB
Fortran
subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
|
|
|
|
! Print one-electron energies and other stuff for evGT
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nSCF
|
|
double precision,intent(in) :: Conv
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: EcGM
|
|
double precision,intent(in) :: EcRPA(nspin)
|
|
double precision,intent(in) :: SigT(nBas)
|
|
double precision,intent(in) :: Z(nBas)
|
|
double precision,intent(in) :: eGT(nBas)
|
|
|
|
integer :: x,HOMO,LUMO
|
|
double precision :: Gap
|
|
|
|
! HOMO and LUMO
|
|
|
|
HOMO = nO
|
|
LUMO = HOMO + 1
|
|
Gap = eGT(LUMO)-eGT(HOMO)
|
|
|
|
! Dump results
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
if(nSCF < 10) then
|
|
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'T',nSCF,' calculation'
|
|
else
|
|
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'T',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)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
|
|
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)') &
|
|
'|',x,'|',eHF(x)*HaToeV,'|',SigT(x)*HaToeV,'|',Z(x),'|',eGT(x)*HaToeV,'|'
|
|
enddo
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A30,F15.6)') 'evGT HOMO energy (eV):',eGT(HOMO)*HaToeV
|
|
write(*,'(2X,A30,F15.6)') 'evGT LUMO energy (eV):',eGT(LUMO)*HaToeV
|
|
write(*,'(2X,A30,F15.6)') 'evGT HOMO-LUMO gap (eV):',Gap*HaToeV
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 correlation energy =',EcGM,' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 total energy =',ENuc + ERHF + EcGM,' au'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine print_evGT
|