Description

qm5 Simulates a cluster of Argon atoms using quantum mechanics (QM). The codes uses simple semiempirical quantum mechanics. Since Argon is a noble gas, mostly London dispersion forces predominate. The lowest energy dipole transition is from the occupied $3p$ states to the unoccupied 4s steate, including these 4 atomic orbitals per atom.

Installation

Use the conda manager

conda install qm5-molssi -c conda-forge

Usage

The main file is routine.py that performs as follows:

import numpy as np
import mp2 as mp2
import hartree_fock as hf
import noble_gas_model as noble_gas_model

if __name__ == "__main__":
    NobleGasModel = noble_gas_model.NobleGasModl()
    atomic_coordinates = np.array([[0.0,0.0,0.0], [3.0,4.0,5.0]])
    hartree_fock_instance = hf.HartreeFock(NobleGasModel, atomic_coordinates)
    hartree_fock_instance.density_matrix = hartree_fock_instance.calculate_atomic_density_matrix(NobleGasModel)
    hartree_fock_instance.density_matrix, hartree_fock_instance.fock_matrix = hartree_fock_instance.scf_cycle(NobleGasModel)
    energy_scf = hartree_fock_instance.calculate_energy_scf()
    energy_ion = hartree_fock_instance.calculate_energy_ion(NobleGasModel)
    print(F'The SCF energy is  {energy_scf} and the ion energy is {energy_ion} ')
    #mp2_instance = mp2.MP2(hartree_fock_instance)
    #print(F'The MP2 energy is {mp2.MP2.calculate_energy_mp2}')

qm5 works with 3 main files: noble_gas_model.py, HartreeFock.py, and MP2.py. Each of these files is a class that has attributes and methods associated with the class. All of them work together to produce the Hartree Fock energy with the MP2 correct ion for a Noble Gas, e.g. Argon.

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Please make sure to update tests as appropriate.

License

MIT