tcutility.analysis package

Subpackages

• tcutility.analysis.vdd package
  • Submodules
  • tcutility.analysis.vdd.charge module
    • VDDCharge
      • VDDCharge.atom_index
      • VDDCharge.atom_symbol
      • VDDCharge.charge
      • VDDCharge.frag_index
      • VDDCharge.change_unit()
  • tcutility.analysis.vdd.manager module
    • change_unit_decorator()
    • create_vdd_charge_manager()
    • VDDChargeManager
      • VDDChargeManager.vdd_charges
      • VDDChargeManager.is_fragment_calculation
      • VDDChargeManager.calc_dir
      • VDDChargeManager.mol_charge
      • VDDChargeManager.name
      • VDDChargeManager.unit
      • VDDChargeManager.irreps
      • VDDChargeManager.charge_is_conserved()
      • VDDChargeManager.change_unit()
      • VDDChargeManager.get_vdd_charges()
      • VDDChargeManager.get_summed_vdd_charges()
      • VDDChargeManager.get_vdd_charges_dataframe()
      • VDDChargeManager.get_summed_vdd_charges_dataframe()
      • VDDChargeManager.get_vdd_charges_table()
      • VDDChargeManager.get_summed_vdd_charges_table()
      • VDDChargeManager.write_to_txt()
      • VDDChargeManager.write_to_excel()
      • VDDChargeManager.plot_vdd_charges_per_atom()
  • Module contents
• tcutility.analysis.vibration package
  • Submodules
  • tcutility.analysis.vibration.ts_vibration module
    • avg_relative_bond_length_delta()
    • determine_ts_reactioncoordinate()
    • validate_transitionstate()
  • Module contents

Submodules

tcutility.analysis.pyfrag module

read(path)

class PyFragResult(path)

Bases: object

get_property(key, calc='complex')

property fragments

get_geometry(*args, **kwargs)

sort_by(val, calc='complex')

set_mask(mask)

set_coord(coord)

coord()

set_property(name, vals)

property ts_idx

total_energy()

interaction_energy()

strain_energy(fragment=None)

overlap(orb1, orb2, calc='complex', absolute=True)

orbital_energy_gap(orb1, orb2, calc='complex')

sfo_coefficient(sfo, mo, calc='complex')

orbs(calc='complex')

Module contents