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
Use the conda manager
conda install qm5-molssi -c conda-forgeThe 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.
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.
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