g2 = AtomicOrbital(center=0.4, alpha=10, pre_exponent=2)
g2.normalize_square()
g2.plot_function(-2, 2)
print('integration g2^2 {:10.5f} {:10.5f}'.format(
g2._full_integration_num_square(), g2.full_integration_square()))
plt.show()
# Generate orthogonal basis from basis functions
basis = Basis(g1, g2)
plt.title('MO basis eigenfunctions')
print('Overlap_matrix')
print(np.array(basis.get_overlap_matrix()))
basis.plot_basis_function(-2, 2, 0, 0.001)
basis.plot_basis_function(-2, 2, 1, 0.001)
print('basis eigenfunction 1 integral', basis._get_integrate_test(0))
print('basis eigenfunction 2 integral', basis._get_integrate_test(1))
plt.show()
# Create a arbitrary MO defined by the orthogonal basis
phi = 2 # rad
mo = MolecularOrbital(mo_coefficients=[np.sin(phi), np.cos(phi)], basis=basis)
plt.title('Molecular orbital')
mo.plot_function(-2, 2)
plt.show()
g2 = AtomicOrbital(center=0.4, alpha=10, pre_exponent=2)
g2.normalize_square()
g2.plot_function(-2, 2)
print('integration g2', g2._full_integration_num_square(),
g2.full_integration_square())
plt.show()
# Generate orthogonal basis from basis functions
basis = Basis(g1, g2)
plt.title('Basis functions')
print(basis.get_eigenvalues())
print('Overlap_matrix')
print(np.array(basis.get_overlap_matrix()))
basis.plot_basis_function(-5, 5, 0, 0.001)
basis.plot_basis_function(-5, 5, 1, 0.001)
print('basis1', basis._get_integrate_test(0))
print('basis2', basis._get_integrate_test(1))
plt.show()
# Create MO defined by the orthogonal basis
mo = MolecularOrbital(mo_coefficients=[1 / np.sqrt(2), 1 / np.sqrt(2)],
basis=basis)
mo2 = MolecularOrbital(mo_coefficients=[1 / np.sqrt(2), -1 / np.sqrt(2)],
basis=basis)
plt.title('Molecular orbitals')