LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 04:14:26 +01:00
Code Releases Activity

forget print file

Browse Source
This commit is contained in:
Pierre-Francois Loos 2024-09-11 22:14:30 +02:00
parent 568507a183
commit 90cc34c81a
1 changed files with 62 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

62
src/GT/print_GG0T0pp.f90 Normal file
View File

@ -0,0 +1,62 @@
subroutine print_GG0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
! Print one-electron energies and other stuff for G0T0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas
integer,intent(in) :: nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcGM
double precision,intent(in) :: EcRPA
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigT(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGT(nBas)
integer :: p,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
if(nBas >= LUMO) then
Gap = eGT(LUMO) - eGT(HOMO)
else
Gap = 0d0
end if
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' G0T0pp@GHF calculation '
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_GTpp (eV)','|','Z','|','e_GTpp (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,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
end do
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO energy = ',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF LUMO energy = ',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF correlation energy = ',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine