def run_tests(wf, epos, epsilon):
_, epos = pyq.vmc(wf, epos, nblocks=1, nsteps=2, tstep=1) # move off node
for k, item in testwf.test_updateinternals(wf, epos).items():
print(k, item)
assert item < epsilon
testwf.test_mask(wf, 0, epos)
for fname, func in zip(
["gradient", "laplacian", "pgradient"],
[
testwf.test_wf_gradient,
testwf.test_wf_laplacian,
testwf.test_wf_pgradient,
],
):
err = [
func(wf, epos, delta) for delta in [1e-4, 1e-5, 1e-6, 1e-7, 1e-8]
]
assert min(err) < epsilon, "epsilon {0}".format(epsilon)
for fname, func in zip(
["gradient_value", "gradient_laplacian"],
[
testwf.test_wf_gradient_value,
testwf.test_wf_gradient_laplacian,
],
):
d = func(wf, epos)
for k, v in d.items():
assert v < 1e-10, (k, v)
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)
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)