def test_wfs():
"""
Ensure that the wave function objects are consistent in several situations.
"""
from pyscf import lib, gto, scf
from pyqmc import Slater
from pyqmc.multiplywf import MultiplyWF
from pyqmc.manybody_jastrow import J3
from pyqmc import default_jastrow
import pyqmc
mol = gto.M(atom="Li 0. 0. 0.; H 0. 0. 1.5", basis="sto-3g", unit="bohr")
mf = scf.RHF(mol).run()
mf_rohf = scf.ROHF(mol).run()
mf_uhf = scf.UHF(mol).run()
epsilon = 1e-5
nconf = 10
epos = pyqmc.initial_guess(mol, nconf)
for wf in [
default_jastrow(mol)[0],
J3(mol),
MultiplyWF(Slater(mol, mf), default_jastrow(mol)[0]),
MultiplyWF(Slater(mol, mf), default_jastrow(mol)[0], J3(mol)),
Slater(mol, mf_uhf),
Slater(mol, mf),
Slater(mol, mf_rohf),
]:
for k in wf.parameters:
if k != "mo_coeff":
wf.parameters[k] = np.random.rand(*wf.parameters[k].shape)
for k, item in testwf.test_updateinternals(wf, epos).items():
print(k, item)
assert item < epsilon
testwf.test_mask(wf, 0, epos)
_, epos = pyqmc.vmc(wf, epos, nblocks=1, nsteps=2, tstep=1) # move off node
for fname, func in zip(
["gradient", "laplacian", "pgradient"],
[
testwf.test_wf_gradient,
testwf.test_wf_laplacian,
testwf.test_wf_pgradient,
],
):
err = []
for delta in [1e-4, 1e-5, 1e-6, 1e-7, 1e-8]:
err.append(func(wf, epos, delta))
print(type(wf), fname, min(err))
assert min(err) < epsilon, "epsilon {0}".format(epsilon)
def test_pbc_wfs():
"""
Ensure that the wave function objects are consistent in several situations.
"""
from pyscf.pbc import lib, gto, scf
from pyqmc.supercell import get_supercell
from pyqmc.slater import Slater
from pyqmc.multiplywf import MultiplyWF
from pyqmc import default_jastrow
import pyqmc
mol = gto.M(
atom="H 0. 0. 0.; H 1. 1. 1.",
basis="sto-3g",
unit="bohr",
a=(np.ones((3, 3)) - np.eye(3)) * 4,
)
mf = scf.KRKS(mol, mol.make_kpts((2, 2, 2))).run()
# mf_rohf = scf.KROKS(mol).run()
# mf_uhf = scf.KUKS(mol).run()
epsilon = 1e-5
nconf = 10
supercell = get_supercell(mol, S=(np.ones((3, 3)) - 2 * np.eye(3)))
epos = pyqmc.initial_guess(supercell, nconf)
# For multislaterpbc
# kinds = 0, 3, 5, 6 # G, X, Y, Z
# d1 = {kind: [0] for kind in kinds}
# d2 = d1.copy()
# d2.update({0: [], 3: [0, 1]})
# detwt = [2 ** 0.5, 2 ** 0.5]
# occup = [[d1, d2], [d1]]
# map_dets = [[0, 1], [0, 0]]
for wf in [
MultiplyWF(Slater(supercell, mf), default_jastrow(supercell)[0]),
Slater(supercell, mf),
]:
for k in wf.parameters:
if "mo_coeff" not in k and k != "det_coeff":
wf.parameters[k] = np.random.rand(*wf.parameters[k].shape)
_, epos = pyqmc.vmc(wf, epos, nblocks=1, nsteps=2, tstep=1) # move off node
for fname, func in zip(
["gradient", "laplacian", "pgradient"],
[
testwf.test_wf_gradient,
testwf.test_wf_laplacian,
testwf.test_wf_pgradient,
],
):
err = []
for delta in [1e-4, 1e-5, 1e-6, 1e-7, 1e-8]:
err.append(func(wf, epos, delta))
print(type(wf), fname, min(err))
assert min(err) < epsilon
for k, item in testwf.test_updateinternals(wf, epos).items():
print(k, item)
assert item < epsilon
def setup(self):
self.mol = pyscf.gto.M(atom="O 0 0 0; H 0 -2.757 2.587; H 0 2.757 2.587", basis=f'ccecpccpvdz', ecp='ccecp')
self.mf = pyscf.scf.RHF(self.mol).run()
self.configs = pyqmc.initial_guess(self.mol, 500)
self.slater, self.slater_to_opt = pyqmc.default_slater(self.mol, self.mf, optimize_orbitals=True)
self.jastrow, self.jastrow_to_opt = pyqmc.default_jastrow(self.mol)
self.pgrad_acc = pyqmc.gradient_generator(self.mol, self.slater, self.slater_to_opt)
self.slater.recompute(self.configs)
self.jastrow.recompute(self.configs)
def test_ecp():
mol = gto.M(
atom="""C 0 0 0
C 1 0 0
""",
ecp="bfd",
basis="bfd_vtz",
)
mf = scf.RHF(mol).run()
nconf = 1000
coords = initial_guess(mol, nconf)
thresholds = [1e15, 100, 50, 20, 10, 5, 1]
label = ["S", "J", "SJ"]
ind = 0
for wf in [
Slater(mol, mf),
default_jastrow(mol)[0],
MultiplyWF(Slater(mol, mf),
default_jastrow(mol)[0]),
]:
wf.recompute(coords)
print(label[ind])
ind += 1
for threshold in thresholds:
eacc = EnergyAccumulator(mol, threshold)
start = time.time()
eacc(coords, wf)
end = time.time()
print("Threshold=", threshold, np.around(end - start, 2), "s")
mc = mcscf.CASCI(mf, ncas=4, nelecas=(2, 2))
mc.kernel()
label = ["MS"]
ind = 0
for wf in [Slater(mol, mf, mc)]:
wf.recompute(coords)
print(label[ind])
ind += 1
for threshold in thresholds:
eacc = EnergyAccumulator(mol, threshold)
start = time.time()
eacc(coords, wf)
end = time.time()
print("Threshold=", threshold, np.around(end - start, 2), "s")
def setup(self):
self.cell = pyscf.pbc.gto.Cell()
self.cell.atom = '''C 0. 0. 0.
C 0.8917 0.8917 0.8917
C 1.7834 1.7834 0.
C 2.6751 2.6751 0.8917
C 1.7834 0. 1.7834
C 2.6751 0.8917 2.6751
C 0. 1.7834 1.7834
C 0.8917 2.6751 2.6751'''
self.cell.basis = f'ccecpccpvdz'
self.cell.pseudo = 'ccecp'
self.cell.a = np.eye(3)*3.5668
self.cell.exp_to_discard=0.2
self.cell.build()
self.configs = pyqmc.initial_guess(self.cell, 500)
self.jastrow, self.jastrow_to_opt = pyqmc.default_jastrow(self.cell)
self.jastrow.recompute(self.configs)