def f(p, name):
if atoms.calc.wfs.world.rank == 0:
gen = _generate(**p)
gen.make_paw_setup(name).write_xml()
atoms.calc.wfs.world.barrier()
atoms.calc.set(setups={None: 'derivative0', p['symbol']: name})
e = atoms.get_potential_energy()
return e
def f(p, name):
if atoms.calc.wfs.world.rank == 0:
gen = _generate(**p)
gen.make_paw_setup(name).write_xml()
atoms.calc.wfs.world.barrier()
atoms.calc.set(setups={None: 'derivative0', p['symbol']: name})
e = atoms.get_potential_energy()
return e
def generate(self,
fd,
xc,
projectors,
radii,
r0,
scalar_relativistic=False,
tag=None,
logderivs=True):
if self.old:
self.generate_old(fd, xc, scalar_relativistic, tag)
return 0.0
if projectors[-1].isupper():
nderiv0 = 5
else:
nderiv0 = 2
type = 'poly'
if self.nc:
type = 'nc'
gen = _generate(self.symbol, xc, self.conf, projectors, radii,
scalar_relativistic, None, r0, nderiv0, (type, 4),
None, None, fd)
if not scalar_relativistic:
if not gen.check_all():
print('dataset check failed')
return np.inf
if tag is not None:
gen.make_paw_setup(tag or None).write_xml()
r = 1.1 * gen.rcmax
lmax = 2
if 'f' in projectors:
lmax = 3
error = 0.0
if logderivs:
for l in range(lmax + 1):
emin = -1.5
emax = 2.0
n0 = gen.number_of_core_states(l)
if n0 > 0:
e0_n = gen.aea.channels[l].e_n
emin = max(emin, e0_n[n0 - 1] + 0.1)
energies = np.linspace(emin, emax, 100)
de = energies[1] - energies[0]
ld1 = gen.aea.logarithmic_derivative(l, energies, r)
ld2 = gen.logarithmic_derivative(l, energies, r)
error += abs(ld1 - ld2).sum() * de
return error
def derivatives(atoms):
"""Calculate derivatives of the energy with respect to PAW-setup
parameters."""
e00 = atoms.get_potential_energy()
allsetups = atoms.calc.wfs.setups.setups
parameters = {}
for setup in allsetups.values():
d = setup.data
projectors = []
radii = []
ll = -1
for n, l, e, r in zip(d.n_j, d.l_j, d.eps_j, d.rcut_j):
if l > ll:
radii.append(r)
ll = l
if n > 0:
e = n
projectors.append('%r%s' % (e, 'spdfg'[l]))
kwargs = dict(symbol=d.symbol,
xc=d.xcname,
projectors=','.join(projectors),
radii=radii,
scalar_relativistic=(d.type == 'scalar-relativistic'),
alpha=1 / d.rcgauss**2,
gamma=d.gamma,
h=d.h,
l0=d.l0,
r0=d.r0,
nderiv0=d.nderiv0,
e0=d.e0)
parameters[d.symbol] = kwargs
for symbol, p in parameters.items():
if atoms.calc.wfs.world.rank == 0:
gen = _generate(**p)
gen.make_paw_setup('derivative0').write_xml()
atoms.calc.wfs.world.barrier()
atoms.calc.set(setups='derivative0')
e0 = atoms.get_potential_energy()
def f(p, name):
if atoms.calc.wfs.world.rank == 0:
gen = _generate(**p)
gen.make_paw_setup(name).write_xml()
atoms.calc.wfs.world.barrier()
atoms.calc.set(setups={None: 'derivative0', p['symbol']: name})
e = atoms.get_potential_energy()
return e
results = {}
for symbol, p in parameters.items():
derivs = []
for i, r in enumerate(p['radii']):
p['radii'][i] = 1.01 * r
e = f(p, 'derivative_rc%d' % i)
derivs.append((e - e0) / (0.01 * r))
p['radii'][i] = r
alpha = p['alpha']
p['alpha'] = 1.01 * alpha
e = f(p, 'derivative_alpha')
derivs.append((e - e0) / (0.01 * alpha))
p['alpha'] = alpha
r0 = p['r0']
p['r0'] = 1.01 * r0
e = f(p, 'derivative_r0')
derivs.append((e - e0) / (0.01 * r0))
p['r0'] = r0
results[symbol] = derivs
return results
def derivatives(atoms):
"""Calculate derivatives of the energy with respect to PAW-setup
parameters."""
e00 = atoms.get_potential_energy()
allsetups = atoms.calc.wfs.setups.setups
parameters = {}
for setup in allsetups.values():
d = setup.data
projectors = []
radii = []
ll = -1
for n, l, e, r in zip(d.n_j, d.l_j, d.eps_j, d.rcut_j):
if l > ll:
radii.append(r)
ll = l
if n > 0:
e = n
projectors.append('%r%s' % (e, 'spdfg'[l]))
kwargs = dict(symbol=d.symbol,
xc=d.xcname,
projectors=','.join(projectors),
radii=radii,
scalar_relativistic=(d.type == 'scalar-relativistic'),
alpha=1 / d.rcgauss**2,
gamma=d.gamma,
h=d.h,
l0=d.l0,
r0=d.r0,
nderiv0=d.nderiv0,
e0=d.e0)
parameters[d.symbol] = kwargs
for symbol, p in parameters.items():
if atoms.calc.wfs.world.rank == 0:
gen = _generate(**p)
gen.make_paw_setup('derivative0').write_xml()
atoms.calc.wfs.world.barrier()
atoms.calc.set(setups='derivative0')
e0 = atoms.get_potential_energy()
def f(p, name):
if atoms.calc.wfs.world.rank == 0:
gen = _generate(**p)
gen.make_paw_setup(name).write_xml()
atoms.calc.wfs.world.barrier()
atoms.calc.set(setups={None: 'derivative0', p['symbol']: name})
e = atoms.get_potential_energy()
return e
results = {}
for symbol, p in parameters.items():
derivs = []
for i, r in enumerate(p['radii']):
p['radii'][i] = 1.01 * r
e = f(p, 'derivative_rc%d' % i)
derivs.append((e - e0) / (0.01 * r))
p['radii'][i] = r
alpha = p['alpha']
p['alpha'] = 1.01 * alpha
e = f(p, 'derivative_alpha')
derivs.append((e - e0) / (0.01 * alpha))
p['alpha'] = alpha
r0 = p['r0']
p['r0'] = 1.01 * r0
e = f(p, 'derivative_r0')
derivs.append((e - e0) / (0.01 * r0))
p['r0'] = r0
results[symbol] = derivs
return results
