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test_davidson.py
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test_davidson.py
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""" Testing Davidson implementation vs NumPy builtin linear algebra """
import numpy as np
from davidson import davidson
def test_h6_1p00_chain():
""" FCI Hamiltonian for H6 chain w/ interatomic spacing of 1.0 A in STO-6G basis """
num_roots = 10
hamiltonian = np.loadtxt('data/h6_1p00_chain.txt')
dav_eigs, _ = davidson(hamiltonian,num_roots)
np_eigs, _ = np.linalg.eigh(hamiltonian)
np_eigs = np_eigs[:num_roots]
assert np.allclose(dav_eigs,np_eigs)
def test_h6_1p50_chain():
""" FCI Hamiltonian for H6 chain w/ interatomic spacing of 1.5 A in STO-6G basis """
num_roots = 10
hamiltonian = np.loadtxt('data/h6_1p50_chain.txt')
dav_eigs, _ = davidson(hamiltonian,num_roots)
np_eigs, _ = np.linalg.eigh(hamiltonian)
np_eigs = np_eigs[:num_roots]
assert np.allclose(dav_eigs,np_eigs)
def test_h6_2p00_chain():
""" FCI Hamiltonian for H6 chain w/ interatomic spacing of 2.0 A in STO-6G basis """
num_roots = 10
hamiltonian = np.loadtxt('data/h6_2p00_chain.txt')
dav_eigs, _ = davidson(hamiltonian,num_roots)
np_eigs, _ = np.linalg.eigh(hamiltonian)
np_eigs = np_eigs[:num_roots]
assert np.allclose(dav_eigs,np_eigs)
def test_h6_1p00_ring():
""" FCI Hamiltonian for H6 ring w/ interatomic spacing of 1.0 A in STO-6G basis """
num_roots = 10
hamiltonian = np.loadtxt('data/h6_1p00_ring.txt')
dav_eigs, _ = davidson(hamiltonian,num_roots)
np_eigs, _ = np.linalg.eigh(hamiltonian)
np_eigs = np_eigs[:num_roots]
assert np.allclose(dav_eigs,np_eigs)
def test_h6_1p50_ring():
""" FCI Hamiltonian for H6 ring w/ interatomic spacing of 1.5 A in STO-6G basis """
num_roots = 10
hamiltonian = np.loadtxt('data/h6_1p50_ring.txt')
dav_eigs, _ = davidson(hamiltonian,num_roots)
np_eigs, _ = np.linalg.eigh(hamiltonian)
np_eigs = np_eigs[:num_roots]
assert np.allclose(dav_eigs,np_eigs)
def test_h6_2p00_ring():
""" FCI Hamiltonian for H6 ring w/ interatomic spacing of 2.0 A in STO-6G basis """
num_roots = 10
hamiltonian = np.loadtxt('data/h6_2p00_ring.txt')
dav_eigs, _ = davidson(hamiltonian,num_roots)
np_eigs, _ = np.linalg.eigh(hamiltonian)
np_eigs = np_eigs[:num_roots]
assert np.allclose(dav_eigs,np_eigs)