parameters: (lines, psivar)
docstring: Harvest SCF results from the SCF section of the output file
docstring_summary: Harvest SCF results from the SCF section of the output file
docstring_tokens: Harvest SCF results from the SCF section of the output file
function: def harvest_scf_from_outfile(lines, psivar):
      """Harvest SCF results from the SCF section of the output file"""
      """Sample SCF results block"""
      #----------------
      #TOTAL SCF ENERGY
      #----------------
      #
      #Total Energy       :          -76.02602169 Eh           -2068.77322 eV
      #
      #Components:
      #Nuclear Repulsion  :            9.12509697 Eh             248.30651 eV
      #Electronic Energy  :          -85.15111867 Eh           -2317.07974 eV
      #
      #One Electron Energy:         -123.01434123 Eh           -3347.39040 eV
      #Two Electron Energy:           37.86322256 Eh            1030.31067 eV
      #
      #Virial components:
      #Potential Energy   :         -151.99262033 Eh           -4135.92947 eV
      #Kinetic Energy     :           75.96659864 Eh            2067.15624 eV
      #Virial Ratio       :            2.00078223
      #
      #
  
      scf_start = find_start(lines, 'TOTAL SCF ENERGY')
      if scf_start == -1:
          return ''
  
      # Energies in SCF block
      psivar['SCF TOTAL ENERGY'] = float(lines[scf_start + 3].split()[3])
      psivar['NUCLEAR REPULSION ENERGY'] = float(lines[scf_start + 6].split()[3])
function_tokens: def harvest_scf_from_outfile ( lines , psivar ) : """Sample SCF results block""" #---------------- #TOTAL SCF ENERGY #---------------- # #Total Energy       :          -76.02602169 Eh           -2068.77322 eV # #Components: #Nuclear Repulsion  :            9.12509697 Eh             248.30651 eV #Electronic Energy  :          -85.15111867 Eh           -2317.07974 eV # #One Electron Energy:         -123.01434123 Eh           -3347.39040 eV #Two Electron Energy:           37.86322256 Eh            1030.31067 eV # #Virial components: #Potential Energy   :         -151.99262033 Eh           -4135.92947 eV #Kinetic Energy     :           75.96659864 Eh            2067.15624 eV #Virial Ratio       :            2.00078223 # # scf_start = find_start ( lines , 'TOTAL SCF ENERGY' ) if scf_start == - 1 : return '' # Energies in SCF block psivar [ 'SCF TOTAL ENERGY' ] = float ( lines [ scf_start + 3 ] . split ( ) [ 3 ] ) psivar [ 'NUCLEAR REPULSION ENERGY' ] = float ( lines [ scf_start + 6 ] . split ( ) [ 3 ] )