Scripts built for either setting up NWChem inputs or preprocessing for inputs

• modified_qmd_source
  • Contains Fortran files for compiling the NWChem build needed to run our VEELS QMD simulations
• point_charge_scan_numerical_template
  • Template for building directories for several QMD simulations at once, specifically simulating VEEL spectra for a given XYZ structure using forces produced by a point charge perturbation and computed using a central finite difference numerical method.
• point_charge_scan_analytical_template
  • Template for building directories for several QMD simulations at once, specifically simulating VEEL spectra for a given XYZ structure using forces produced by a point charge perturbation and computed using the analytical gradient machinery in NWChem.
• spectra_tools
  • Files necessary for creating dipole and power spectra from QMD output files.