Merge pull request #203 from ahurta92/empdisp

NWChem: Read Dispersion

qcengine/programs/nwchem/harvester.py

@@ -89,7 +89,15 @@ def harvest_outfile_pass(outtext):
  # logger.debug (mobj.group(1))
  psivar['NUCLEAR REPULSION ENERGY'] = mobj.group(1)
 
+ # Process DFT dispersion energy (a.u.)
+ mobj = re.search(r'^\s+' + r'(?:Dispersion correction)' + r'\s+=\s*' + NUMBER + r'\s*$', outtext, re.MULTILINE)
+ if mobj:
+ logger.debug('matched Dispersion')
+ logger.debug(mobj.group(1))
+ psivar['DFT DISPERSION ENERGY'] = mobj.group(1)
+
  # Process DFT (RDFT, RODFT,UDFT, SODFT [SODFT for nwchem versions before nwchem 6.8])
+
  mobj = re.search(r'^\s+' + r'(?:Total DFT energy)' + r'\s+=\s*' + NUMBER + r'\s*$', outtext, re.MULTILINE)
  if mobj:
  logger.debug('matched DFT')
@@ -691,7 +699,8 @@ def extract_formatted_properties(psivars: PreservingDict) -> AtomicResultPropert
  # Get the SCF properties
  output["scf_total_energy"] = psivars.get("HF TOTAL ENERGY", None)
  output["scf_one_electron_energy"] = psivars.get("ONE-ELECTRON ENERGY", None)
- output["scf_two_electron_energy"] = psivars.get("ONE-ELECTRON ENERGY", None)
+ output["scf_two_electron_energy"] = psivars.get("TWO-ELECTRON ENERGY", None)
+ output["scf_dispersion_correction_energy"] = psivars.get("DFT DISPERSION ENERGY", None)
 
  # Get the MP2 properties
  output["mp2_total_correlation_energy"] = psivars.get("MP2 CORRELATION ENERGY", None)