From 3bab883de1b6e0831d1df40d47d87fe1acc33280 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 29 Jun 2023 18:56:01 +0200 Subject: [PATCH] missing file --- src/GT/print_ehG0T0.f90 | 53 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 53 insertions(+) create mode 100644 src/GT/print_ehG0T0.f90 diff --git a/src/GT/print_ehG0T0.f90 b/src/GT/print_ehG0T0.f90 new file mode 100644 index 0000000..82f4db5 --- /dev/null +++ b/src/GT/print_ehG0T0.f90 @@ -0,0 +1,53 @@ +subroutine print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM) + +! Print one-electron energies and other stuff for G0W0 + + implicit none + include 'parameters.h' + + integer,intent(in) :: nBas,nO + double precision,intent(in) :: ENuc + double precision,intent(in) :: ERHF + double precision,intent(in) :: EcRPA + double precision,intent(in) :: EcGM + double precision,intent(in) :: eHF(nBas) + double precision,intent(in) :: SigC(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 + Gap = eGT(LUMO)-eGT(HOMO) + +! Dump results + + write(*,*)'-------------------------------------------------------------------------------' + write(*,*)' One-shot eh G0T0 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_c (eV)','|','Z','|','e_QP (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)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' + enddo + + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 HOMO energy:',eGT(HOMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 LUMO energy:',eGT(LUMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 HOMO-LUMO gap :',Gap*HaToeV,' eV' + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A30,F15.6,A3)') 'RPA@ehG0T0 total energy :',ENuc + ERHF + EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@ehG0T0 correlation energy:',EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'GM@ehG0T0 total energy :',ENuc + ERHF + EcGM,' au' + write(*,'(2X,A30,F15.6,A3)') 'GM@ehG0T0 correlation energy:',EcGM,' au' + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) + +end subroutine