# wrap this as an attribute in a subclass of grendel.Molecule (examples of this
# will be given elsewhere), but for this simple example, using the bare
# CachedComputation object will suffice.
comp = comp_cache.get_computation(
# The first argument can be an xyz string (as shown here) or anything else
# for which grendel.Molecule(arg) returns something sensible. It can
# also be a grendel.Molecule instance, which is necessary to access more
# complicated features like charge and multiplicity.
"""
8
Ethane
C 0.76500000 0.00000000 -0.00000000
C -0.76500000 -0.00000000 -0.00000000
H 1.12830000 -0.51380000 0.89000000
H 1.12830000 -0.51380000 -0.89000000
H 1.12830000 1.02770000 0.00000000
H -1.12830000 0.51380000 0.89000000
H -1.12830000 0.51380000 -0.89000000
H -1.12830000 -1.02770000 0.00000000
""",
# The rest of the call is typically just keyword arguments that get passed
# in one form or another to the CachedComputation constructor. Valid keywords
# should be one of the values in ComputationCache.required_attributes,
# one of the keys in ComputationCache.optional_attributes, or
# ComputationCache.available_psi_options. The details of these three
# types of keywords are explained elsewhere. Currently, the only required
# argument is "basis", which should be a string naming a valid basis set.
basis="6-31G"
)
# Get the two electron AO integrals into a grenel.Tensor object, which is basically
# a slightly-more-user-friendly subclass of numpy.ndarray.
# Read through schwarz_1.py first before reading this script.
#------------- Begin documented in schwarz_1.py -------------#
my_dir = dirname(abspath(__file__))
comp_cache = ComputationCache(
path_join(my_dir, ".comp_cache"),
make_directory=True
)
comp = comp_cache.get_computation(
"""
8
Ethane
C 0.76500000 0.00000000 -0.00000000
C -0.76500000 -0.00000000 -0.00000000
H 1.12830000 -0.51380000 0.89000000
H 1.12830000 -0.51380000 -0.89000000
H 1.12830000 1.02770000 0.00000000
H -1.12830000 0.51380000 0.89000000
H -1.12830000 0.51380000 -0.89000000
H -1.12830000 -1.02770000 0.00000000
""",
basis="6-31G"
)
g = comp.get_datum(
"ao_eri",
pre_computation_callback=lambda: print("Computing two electron integrals for ERI kernel"),
post_computation_callback=lambda: print("Done!"),
).value.view(Tensor)
schwarz = Tensor(shape=g.shape[:2])
