def test_wfs():
"""
Ensure that the wave function objects are consistent in several situations.
"""
from pyscf import lib, gto, scf
from pyqmc.slateruhf import PySCFSlaterUHF
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.multiplywf import MultiplyWF
mol = gto.M(atom='Li 0. 0. 0.; H 0. 0. 1.5', basis='cc-pvtz', 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 = np.random.randn(nconf, 4, 3)
for wf in [
JastrowSpin(mol),
MultiplyWF(PySCFSlaterUHF(mol, mf), JastrowSpin(mol)),
PySCFSlaterUHF(mol, mf_uhf),
PySCFSlaterUHF(mol, mf),
PySCFSlaterUHF(mol, mf_rohf)
]:
for k in wf.parameters:
wf.parameters[k] = np.random.rand(*wf.parameters[k].shape)
assert testwf.test_wf_gradient(wf, epos, delta=1e-5)[0] < epsilon
assert testwf.test_wf_laplacian(wf, epos, delta=1e-5)[0] < epsilon
assert testwf.test_wf_pgradient(wf, epos, delta=1e-5)[0] < epsilon
for k, item in testwf.test_updateinternals(wf, epos).items():
assert item < epsilon
def test():
""" Ensure that DMC obtains the exact result for a hydrogen atom """
from pyscf import lib, gto, scf
from pyqmc.slater import PySCFSlater
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.dmc import limdrift, rundmc
from pyqmc.mc import vmc
from pyqmc.accumulators import EnergyAccumulator
from pyqmc.func3d import CutoffCuspFunction
from pyqmc.multiplywf import MultiplyWF
from pyqmc.coord import OpenConfigs
import pandas as pd
mol = gto.M(atom="H 0. 0. 0.", basis="sto-3g", unit="bohr", spin=1)
mf = scf.UHF(mol).run()
nconf = 1000
configs = OpenConfigs(np.random.randn(nconf, 1, 3))
wf1 = PySCFSlater(mol, mf)
wf = wf1
wf2 = JastrowSpin(mol, a_basis=[CutoffCuspFunction(5, 0.2)], b_basis=[])
wf2.parameters["acoeff"] = np.asarray([[[1.0, 0]]])
wf = MultiplyWF(wf1, wf2)
dfvmc, configs_ = vmc(
wf, configs, nsteps=50, accumulators={"energy": EnergyAccumulator(mol)}
)
dfvmc = pd.DataFrame(dfvmc)
print(
"vmc energy",
np.mean(dfvmc["energytotal"]),
np.std(dfvmc["energytotal"]) / np.sqrt(len(dfvmc)),
)
warmup = 200
branchtime = 5
dfdmc, configs_, weights_ = rundmc(
wf,
configs,
nsteps=4000 + warmup * branchtime,
branchtime=branchtime,
accumulators={"energy": EnergyAccumulator(mol)},
ekey=("energy", "total"),
tstep=0.01,
drift_limiter=limdrift,
verbose=True,
)
dfdmc = pd.DataFrame(dfdmc)
dfdmc.sort_values("step", inplace=True)
dfprod = dfdmc[dfdmc.step >= warmup]
rb_summary = reblock.reblock_summary(dfprod[["energytotal", "energyei"]], 20)
print(rb_summary)
energy, err = [rb_summary[v]["energytotal"] for v in ("mean", "standard error")]
assert (
np.abs(energy + 0.5) < 5 * err
), "energy not within {0} of -0.5: energy {1}".format(5 * err, np.mean(energy))
def test():
""" Ensure that DMC obtains the exact result for a hydrogen atom """
from pyscf import lib, gto, scf
from pyqmc.slateruhf import PySCFSlaterUHF
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.dmc import limdrift, dmc
from pyqmc.mc import vmc
from pyqmc.accumulators import EnergyAccumulator
from pyqmc.func3d import ExpCuspFunction
from pyqmc.multiplywf import MultiplyWF
import pandas as pd
mol = gto.M(atom='H 0. 0. 0.', basis='sto-3g', unit='bohr', spin=1)
mf = scf.UHF(mol).run()
nconf = 1000
configs = np.random.randn(nconf, 1, 3)
wf1 = PySCFSlaterUHF(mol, mf)
wf = wf1
wf2 = JastrowSpin(mol, a_basis=[ExpCuspFunction(5, .2)], b_basis=[])
wf2.parameters['acoeff'] = np.asarray([[-1.0, 0]])
wf = MultiplyWF(wf1, wf2)
dfvmc, configs_ = vmc(wf,
configs,
nsteps=50,
accumulators={'energy': EnergyAccumulator(mol)})
dfvmc = pd.DataFrame(dfvmc)
print('vmc energy', np.mean(dfvmc['energytotal']),
np.std(dfvmc['energytotal']) / np.sqrt(len(dfvmc)))
dfdmc, configs_, weights_ = dmc(
wf,
configs,
nsteps=5000,
branchtime=5,
accumulators={'energy': EnergyAccumulator(mol)},
ekey=('energy', 'total'),
tstep=0.01,
drift_limiter=limdrift,
verbose=True)
dfdmc = pd.DataFrame(dfdmc)
dfdmc.sort_values('step', inplace=True)
warmup = 200
dfprod = dfdmc[dfdmc.step > warmup]
reblock = pyblock.reblock(dfprod[['energytotal', 'energyei']])
print(reblock[1])
dfoptimal = reblock[1][reblock[1][('energytotal', 'optimal block')] != '']
energy = dfoptimal[('energytotal', 'mean')].values[0]
err = dfoptimal[('energytotal', 'standard error')].values[0]
print("energy", energy, "+/-", err)
assert np.abs(
energy +
0.5) < 5 * err, "energy not within {0} of -0.5: energy {1}".format(
5 * err, np.mean(energy))
def make_supercell_jastrow(jastrow, S):
from pyqmc.jastrowspin import JastrowSpin
scale = int(np.round(np.linalg.det(S)))
supercell = get_supercell(jastrow._mol, S)
newjast = JastrowSpin(supercell, jastrow.a_basis, jastrow.b_basis)
newjast.parameters["bcoeff"] = jastrow.parameters["bcoeff"]
newjast.parameters["acoeff"] = np.repeat(jastrow.parameters["acoeff"],
scale,
axis=0)
return newjast
def test_wfs():
"""
Ensure that the wave function objects are consistent in several situations.
"""
from pyscf import lib, gto, scf
from pyqmc.slater import PySCFSlater
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.multiplywf import MultiplyWF
from pyqmc.manybody_jastrow import J3
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 [
JastrowSpin(mol),
J3(mol),
MultiplyWF(PySCFSlater(mol, mf), JastrowSpin(mol)),
MultiplyWF(PySCFSlater(mol, mf), JastrowSpin(mol), J3(mol)),
PySCFSlater(mol, mf_uhf),
PySCFSlater(mol, mf),
PySCFSlater(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)[0])
print(type(wf), fname, min(err))
assert min(err) < epsilon, "epsilon {0}".format(epsilon)
def test_wfs():
"""
Ensure that the wave function objects are consistent in several situations.
"""
from pyscf import lib, gto, scf
from pyqmc.slateruhf import PySCFSlaterUHF
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.multiplywf import MultiplyWF
from pyqmc.coord import OpenConfigs
import pyqmc
mol = gto.M(atom="Li 0. 0. 0.; H 0. 0. 1.5", basis="cc-pvtz", 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 [
JastrowSpin(mol),
MultiplyWF(PySCFSlaterUHF(mol, mf), JastrowSpin(mol)),
PySCFSlaterUHF(mol, mf_uhf),
PySCFSlaterUHF(mol, mf),
PySCFSlaterUHF(mol, mf_rohf),
]:
for k in wf.parameters:
if k != "mo_coeff":
wf.parameters[k] = np.random.rand(*wf.parameters[k].shape)
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)[0])
print(fname, min(err))
assert min(err) < epsilon
for k, item in testwf.test_updateinternals(wf, epos).items():
print(k, item)
assert item < epsilon
def default_jastrow(mol, ion_cusp=False, rcut = 7.5):
"""
Default 2-body jastrow from qwalk,
Args:
ion_cusp (bool): add an extra term to satisfy electron-ion cusp.
Returns:
jastrow, to_opt and freeze
"""
import numpy as np
def expand_beta_qwalk(beta0, n):
"""polypade expansion coefficients
for n basis functions with first
coeff beta0"""
beta = np.zeros(n)
beta[0] = beta0
beta1 = np.log(beta0 + 1.00001)
for i in range(1, n):
beta[i] = np.exp(beta1 + 1.6 * i) - 1
return beta
beta_abasis = expand_beta_qwalk(0.2, 4)
beta_bbasis = expand_beta_qwalk(0.5, 3)
if ion_cusp:
abasis = [CutoffCuspFunction(gamma=24, rcut=rcut)]
else:
abasis = []
abasis += [PolyPadeFunction(beta=beta_abasis[i], rcut=rcut) for i in range(4)]
bbasis = [CutoffCuspFunction(gamma=24, rcut=rcut)]
bbasis += [PolyPadeFunction(beta=beta_bbasis[i], rcut=rcut) for i in range(3)]
jastrow = JastrowSpin(mol, a_basis=abasis, b_basis=bbasis)
if ion_cusp:
jastrow.parameters["acoeff"][:, 0, :] = mol.atom_charges()[:, None]
jastrow.parameters["bcoeff"][0, [0, 1, 2]] = np.array([-0.25, -0.50, -0.25])
freeze = {}
freeze["acoeff"] = np.zeros(jastrow.parameters["acoeff"].shape).astype(bool)
if ion_cusp:
freeze["acoeff"][:, 0, :] = True # Cusp conditions
freeze["bcoeff"] = np.zeros(jastrow.parameters["bcoeff"].shape).astype(bool)
freeze["bcoeff"][0, [0, 1, 2]] = True # Cusp conditions
to_opt = ["acoeff", "bcoeff"]
return jastrow, to_opt, freeze
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 [
PySCFSlaterUHF(mol, mf),
JastrowSpin(mol),
MultiplyWF(PySCFSlaterUHF(mol, mf), JastrowSpin(mol)),
]:
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 [MultiSlater(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 default_jastrow(mol):
"""
Default 2-body jastrow from qwalk,
returns jastrow, to_opt and freeze
"""
import numpy as np
def expand_beta_qwalk(beta0, n):
"""polypade expansion coefficients
for n basis functions with first
coeff beta0"""
beta = np.zeros(n)
beta[0] = beta0
beta1 = np.log(beta0 + 1.00001)
for i in range(1, n):
beta[i] = np.exp(beta1 + 1.6 * i) - 1
return beta
beta_abasis = expand_beta_qwalk(0.2, 4)
beta_bbasis = expand_beta_qwalk(0.5, 3)
abasis = [
PolyPadeFunction(beta=beta_abasis[i], rcut=7.5) for i in range(4)
]
bbasis = [CutoffCuspFunction(gamma=24, rcut=7.5)]
bbasis += [
PolyPadeFunction(beta=beta_bbasis[i], rcut=7.5) for i in range(3)
]
jastrow = JastrowSpin(mol, a_basis=abasis, b_basis=bbasis)
jastrow.parameters["bcoeff"][0,
[0, 1, 2]] = np.array([-0.25, -0.50, -0.25])
freeze = {}
freeze["acoeff"] = np.zeros(
jastrow.parameters["acoeff"].shape).astype(bool)
freeze["bcoeff"] = np.zeros(
jastrow.parameters["bcoeff"].shape).astype(bool)
freeze["bcoeff"][0, [0, 1, 2]] = True # Cusp conditions
to_opt = ["acoeff", "bcoeff"]
return jastrow, to_opt, freeze
def default_jastrow(mol, ion_cusp=None, na=4, nb=3, rcut=None):
"""
Default 2-body jastrow from qwalk,
Args:
ion_cusp (bool): add an extra term to satisfy electron-ion cusp.
Returns:
jastrow, to_opt
"""
if ion_cusp == False:
ion_cusp = []
if not mol.has_ecp():
print("Warning: using neither ECP nor ion_cusp")
elif ion_cusp == True:
ion_cusp = list(mol._basis.keys())
if mol.has_ecp():
print("Warning: using both ECP and ion_cusp")
elif ion_cusp is None:
ion_cusp = [l for l in mol._basis.keys() if l not in mol._ecp.keys()]
else:
assert isinstance(ion_cusp, list)
abasis, bbasis = default_jastrow_basis(mol,
len(ion_cusp) > 0, na, nb, rcut)
jastrow = JastrowSpin(mol, a_basis=abasis, b_basis=bbasis)
if len(ion_cusp) > 0:
coefs = mol.atom_charges().copy()
coefs[[l[0] not in ion_cusp for l in mol._atom]] = 0.0
jastrow.parameters["acoeff"][:, 0, :] = coefs[:, None]
jastrow.parameters["bcoeff"][0,
[0, 1, 2]] = np.array([-0.25, -0.50, -0.25])
to_opt = {}
to_opt["acoeff"] = np.ones(jastrow.parameters["acoeff"].shape).astype(bool)
if len(ion_cusp) > 0:
to_opt["acoeff"][:, 0, :] = False # Cusp conditions
to_opt["bcoeff"] = np.ones(jastrow.parameters["bcoeff"].shape).astype(bool)
to_opt["bcoeff"][0, [0, 1, 2]] = False # Cusp conditions
return jastrow, to_opt
def test_pbc_wfs():
"""
Ensure that the wave function objects are consistent in several situations.
"""
from pyscf.pbc import lib, gto, scf
from pyqmc.slaterpbc import PySCFSlaterPBC, get_supercell
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.multiplywf import MultiplyWF
from pyqmc.coord import OpenConfigs
import pyqmc
mol = gto.M(atom="H 0. 0. 0.; H 1. 1. 1.",
basis="sto-3g",
unit="bohr",
a=np.eye(3) * 4)
mf = scf.KRKS(mol).run()
# mf_rohf = scf.KROKS(mol).run()
# mf_uhf = scf.KUKS(mol).run()
epsilon = 1e-5
nconf = 10
supercell = get_supercell(mol, S=np.eye(3))
epos = pyqmc.initial_guess(supercell, nconf)
for wf in [
MultiplyWF(PySCFSlaterPBC(supercell, mf), JastrowSpin(mol)),
PySCFSlaterPBC(supercell, mf),
# PySCFSlaterPBC(supercell, mf_uhf),
# PySCFSlaterPBC(supercell, mf_rohf),
]:
for k in wf.parameters:
if k != "mo_coeff":
wf.parameters[k] = np.random.rand(*wf.parameters[k].shape)
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)[0])
print(fname, min(err))
assert min(err) < epsilon
for k, item in testwf.test_updateinternals(wf, epos).items():
print(k, item)
assert item < epsilon
def slater_jastrow(mol, mf, abasis=None, bbasis=None):
if abasis is None:
abasis = [GaussianFunction(0.8), GaussianFunction(1.6), GaussianFunction(3.2)]
if bbasis is None:
bbasis = [
CutoffCuspFunction(2.0, 1.5),
GaussianFunction(0.8),
GaussianFunction(1.6),
GaussianFunction(3.2),
]
wf = MultiplyWF(
PySCFSlaterUHF(mol, mf), JastrowSpin(mol, a_basis=abasis, b_basis=bbasis)
)
return wf
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 PySCFSlater
from pyqmc.multislaterpbc import MultiSlaterPBC
from pyqmc.jastrowspin import JastrowSpin
from pyqmc.multiplywf import MultiplyWF
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(PySCFSlater(supercell, mf), JastrowSpin(supercell)),
PySCFSlater(supercell, mf),
MultiSlaterPBC(supercell,
mf,
detwt=detwt,
occup=occup,
map_dets=map_dets),
# PySCFSlaterPBC(supercell, mf_uhf),
# PySCFSlaterPBC(supercell, mf_rohf),
]:
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)
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)[0])
print(fname, min(err))
assert min(err) < epsilon
for k, item in testwf.test_updateinternals(wf, epos).items():
print(k, item)
assert item < epsilon
def default_jastrow(mol, ion_cusp=None, na=4, nb=3, rcut=None):
"""
Default 2-body jastrow from qwalk,
Args:
ion_cusp (bool): add an extra term to satisfy electron-ion cusp.
Returns:
jastrow, to_opt
"""
import numpy as np
def expand_beta_qwalk(beta0, n):
"""polypade expansion coefficients
for n basis functions with first
coeff beta0"""
if n == 0:
return np.zeros(0)
beta = np.zeros(n)
beta[0] = beta0
beta1 = np.log(beta0 + 1.00001)
for i in range(1, n):
beta[i] = np.exp(beta1 + 1.6 * i) - 1
return beta
if rcut is None:
if hasattr(mol, "a"):
rcut = np.amin(np.pi / np.linalg.norm(mol.reciprocal_vectors(), axis=1))
else:
rcut = 7.5
beta_abasis = expand_beta_qwalk(0.2, na)
beta_bbasis = expand_beta_qwalk(0.5, nb)
if ion_cusp == False:
ion_cusp = []
if not mol.has_ecp():
print("Warning: using neither ECP nor ion_cusp")
elif ion_cusp == True:
ion_cusp = list(mol._basis.keys())
if mol.has_ecp():
print("Warning: using both ECP and ion_cusp")
elif ion_cusp is None:
ion_cusp = [l for l in mol._basis.keys() if l not in mol._ecp.keys()]
print("default ion_cusp:", ion_cusp)
else:
assert isinstance(ion_cusp, list)
if len(ion_cusp) > 0:
abasis = [CutoffCuspFunction(gamma=24, rcut=rcut)]
else:
abasis = []
abasis += [PolyPadeFunction(beta=ba, rcut=rcut) for ba in beta_abasis]
bbasis = [CutoffCuspFunction(gamma=24, rcut=rcut)]
bbasis += [PolyPadeFunction(beta=bb, rcut=rcut) for bb in beta_bbasis]
jastrow = JastrowSpin(mol, a_basis=abasis, b_basis=bbasis)
if len(ion_cusp) > 0:
coefs = mol.atom_charges().copy()
coefs[[l[0] not in ion_cusp for l in mol._atom]] = 0.0
jastrow.parameters["acoeff"][:, 0, :] = coefs[:, None]
jastrow.parameters["bcoeff"][0, [0, 1, 2]] = np.array([-0.25, -0.50, -0.25])
to_opt = {}
to_opt["acoeff"] = np.ones(jastrow.parameters["acoeff"].shape).astype(bool)
if len(ion_cusp) > 0:
to_opt["acoeff"][:, 0, :] = False # Cusp conditions
to_opt["bcoeff"] = np.ones(jastrow.parameters["bcoeff"].shape).astype(bool)
to_opt["bcoeff"][0, [0, 1, 2]] = False # Cusp conditions
return jastrow, to_opt
import numpy as np from pyscf import lib, gto, scf import pyqmc from pyqmc.slateruhf import PySCFSlaterUHF from pyqmc.jastrowspin import JastrowSpin # from pyqmc.jastrow import Jastrow2B from pyqmc.coord import OpenConfigs import time from pyqmc.manybody_jastrow import J3 import pyqmc.testwf as test from pyqmc.wf import WaveFunction from pyqmc.multiplywf import MultiplyWF # import pandas as pd mol = gto.M(atom="Li 0. 0. 0.; Li 0. 0. 1.5", basis="sto-3g", unit="bohr") mf = scf.UHF(mol).run() wf1 = PySCFSlaterUHF(mol, mf) wf2 = JastrowSpin(mol) # wf3 = J3(mol) wf = WaveFunction([wf1, wf2]) wfmultiply = MultiplyWF(wf1, wf2) configs = OpenConfigs(np.random.randn(10, np.sum(mol.nelec), 3)) wf.recompute(configs) # res = test.test_wf_gradient(wf, configs) e = 2 epos = configs.electron(e) test.test_mask(wf, 3, epos)