pyscf_energy 0

Query

import pyscf
import numpy as np

def calc_molecule_energy(atom,basis):
    """
    This function returns the ground state energy for atom using restricted Hartree-Fock in the given basis
    """
    [insert]
    return ground_energy

Output

import pyscf
import numpy as np

def calc_molecule_energy(atom,basis):
    """
    This function returns the ground state energy for atom using restricted Hartree-Fock in the given basis
    """
    mol = pyscf.gto.Mole()
    mol.atom = atom
    mol.basis = basis
    mol.build()
    mf = pyscf.scf.RHF(mol)
    mf.scf()
    ground_energy = mf.e_tot

    return ground_energy

/opt/hostedtoolcache/Python/3.8.12/x64/lib/python3.8/site-packages/pyscf/lib/misc.py:46: H5pyDeprecationWarning: Using default_file_mode other than 'r' is deprecated. Pass the mode to h5py.File() instead.
  h5py.get_config().default_file_mode = 'a'

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