print_scf_energy Subroutine

public subroutine print_scf_energy(psinrm, ehf1, enuclear, etot, vee, vne, vnn, vtot, tkin, virial)

Uses

  • proc~~print_scf_energy~~UsesGraph proc~print_scf_energy print_scf_energy module~io_constants io_constants proc~print_scf_energy->module~io_constants module~precision precision proc~print_scf_energy->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: psinrm
real(kind=dp) :: ehf1
real(kind=dp) :: enuclear
real(kind=dp) :: etot
real(kind=dp) :: vee
real(kind=dp) :: vne
real(kind=dp) :: vnn
real(kind=dp) :: vtot
real(kind=dp) :: tkin
real(kind=dp) :: virial

Called by

proc~~print_scf_energy~~CalledByGraph proc~print_scf_energy print_scf_energy proc~scf_driver scf_driver proc~scf_driver->proc~print_scf_energy proc~hf_energy hf_energy proc~hf_energy->proc~scf_driver

Source Code

  subroutine print_scf_energy(psinrm, ehf1, enuclear, etot, vee, vne, vnn, vtot, tkin, virial)
     use precision, only: dp
     use io_constants, only: iw
     implicit none
     real(kind=dp) :: psinrm, ehf1, enuclear, etot, vee, vne, vnn, vtot, tkin, virial

     write(iw,"(/10X,17('=')/10X,'Energy components'/10X,17('=')/)")
     write(iw,"('         Wavefunction normalization =',F19.10)") psinrm
     write(iw,*)
     write(iw,"('                One electron energy =',F19.10)") ehf1
     write(iw,"('                Two electron energy =',F19.10)") vee
     write(iw,"('           Nuclear repulsion energy =',F19.10)") enuclear
     write(iw,"(38X,18('-'))")
     write(iw,"('                       TOTAL energy =',F19.10)") etot
     write(iw,*)
     write(iw,"(' Electron-electron potential energy =',F19.10)") vee
     write(iw,"('  Nucleus-electron potential energy =',F19.10)") vne
     write(iw,"('   Nucleus-nucleus potential energy =',F19.10)") vnn
     write(iw,"(38X,18('-'))")
     write(iw,"('             TOTAL potential energy =',F19.10)") vtot
     write(iw,"('               TOTAL kinetic energy =',F19.10)") tkin
     write(iw,"('                 Virial ratio (V/T) =',F19.10)") virial
     write(iw,*)
  end subroutine print_scf_energy