def test_analyse_forces():
from ase.build import molecule
from ase.calculators.emt import EMT
from ase.optimize import BFGSLineSearch
from carmm.analyse.forces import is_converged
from ase.constraints import FixAtoms
fmax = 0.01 # eV/Angstrom
atoms = molecule("CO2")
atoms.calc = EMT()
# Returns False prior to optimisation (no forces in calculator)
opt = BFGSLineSearch(atoms)
print(is_converged(atoms, fmax))
assert (is_converged(atoms, fmax) == False)
print(atoms.calc.forces)
# Returns False if optimisation has not reached to/below fmax
opt.run(fmax=fmax * 30)
print(is_converged(atoms, fmax))
assert (is_converged(atoms, fmax) == False)
# Returns True if optimised to or below desired fmax with constraints
c = FixAtoms(indices=[0, 1])
atoms.set_constraint(c)
opt.run(fmax=fmax)
print(is_converged(atoms, fmax))
assert (is_converged(atoms, fmax) == True)
# Returns True if optimised to or below desired fmax without constraints
atoms.set_constraint()
opt.run(fmax=fmax)
print(is_converged(atoms, fmax))
assert (is_converged(atoms, fmax) == True)
def relax_VarianceBreak(structure, calc, label='', niter_max=10, forcemax=0.1):
'''
Relax a structure and saves the trajectory based in the index i
Parameters
----------
structure : ase Atoms object to be relaxed
Returns
-------
'''
# Set calculator
structure.set_calculator(calc)
# loop a number of times to capture if minimization stops with high force
# due to the VariansBreak calls
niter = 0
# If the structure is already fully relaxed just return it
if (structure.get_forces()**2).sum(axis=1).max()**0.5 < forcemax:
return structure
while (structure.get_forces()**
2).sum(axis=1).max()**0.5 > forcemax and niter < niter_max:
dyn = BFGSLineSearch(structure, logfile=label + '.log')
vb = VariansBreak(structure, dyn, min_stdev=0.01, N=15)
dyn.attach(vb)
dyn.run(fmax=forcemax, steps=200)
niter += 1
return structure
def prepare_slab_opt(self, slab: Atoms) -> None:
''' Prepare slab optimization with Quantum Espresso '''
balsamcalc_module = __import__('pynta.balsamcalc',
fromlist=[self.socket_calculator])
sock_calc = getattr(balsamcalc_module, self.socket_calculator)
# n_kpts = IO().get_kpoints(self.repeats_surface)
job_kwargs = self.balsam_exe_settings.copy()
extra_calc_keywords = self.calc_keywords.copy()
# add kpoints and distribute it among nodes = n_kpts
# extra_calc_keywords['kpts'] = self.repeats_surface
# extra_calc_keywords['job_args'] = '-nk {}'.format(n_kpts)
# change how k-points are distrubuted among nodes
# job_kwargs.update([('num_nodes', n_kpts)])
slab.pbc = (True, True, False)
if self.socket_calculator == 'EspressoBalsamSocketIO':
slab.calc = sock_calc(workflow='QE_Socket',
job_kwargs=job_kwargs,
pseudopotentials=self.pseudopotentials,
pseudo_dir=self.pseudo_dir,
**extra_calc_keywords)
else:
slab.calc = sock_calc(workflow='QE_Socket',
job_kwargs=job_kwargs,
**extra_calc_keywords)
fname = os.path.join(self.creation_dir, self.slab_name)
opt = BFGSLineSearch(atoms=slab, trajectory=fname + '.traj')
opt.run(fmax=0.01)
slab.get_potential_energy()
slab.get_forces()
slab.calc.close()
write(fname + '.xyz', slab)
def flosic_optimize(mode,
atoms,
charge,
spin,
xc,
basis,
ecp=None,
opt='FIRE',
maxstep=0.2,
label='OPT_FRMORB',
fmax=0.0001,
steps=1000,
max_cycle=300,
conv_tol=1e-5,
grid=7,
ghost=False,
use_newton=False,
use_chk=False,
verbose=0,
debug=False,
efield=None,
l_ij=None,
ods=None,
force_consistent=False,
fopt='force',
fix_fods=False,
ham_sic='HOO',
vsic_every=1):
# -----------------------------------------------------------------------------------
# Input
# -----------------------------------------------------------------------------------
# mode ... dft only optimize nuclei positions
# flosic only optimize FOD positions (one-shot)
# flosic-scf only optimize FOD positions (self-consistent)
# atoms ... ase atoms object
# charge ... charge
# spin ... spin state = alpha - beta
# xc ... exchange correlation functional
# basis ... GTO basis set
# ecp ... if a ECP basis set is used you must give this extra argument
# opt ... optimizer (FIRE, LBFGS, ...)
# ----------------------------------------------------------------------------------
# Additional/optional input
# ----------------------------------------------------------------------------------
# maxstep ... stepwidth of the optimizer
# label ... label for the outputs (logfile and trajectory file)
# fmax ... maximum force
# steps ... maximum steps for the optimizer
# max_cycle ... maxium scf cycles
# conv_tol ... energy threshold
# grid ... numerical mesh
# ghost ... use ghost atom at positions of FODs
# use_newton ... use newton scf cycle
# use_chk ... restart from chk fiels
# verbose ... output verbosity
# debug ... extra output for debugging reasons
# efield ... applying a external efield
# l_ij ... developer option: another optimitzation criterion, do not use for production
# ods ... developer option orbital damping sic, rescale SIC, do not use for production
# force_cosistent ... ase option energy consistent forces
# fopt ... optimization trarget, default FOD forces
# fix_fods ... freeze FODS during the optimization, might use for 1s/2s FODs
# ham_sic ... the different unified Hamiltonians HOO and HOOOV
opt = opt.upper()
mode = mode.lower()
if fix_fods != False:
c = FixAtoms(fix_fods)
atoms.set_constraint(c)
# Select the wished mode.
# DFT mode
if mode == 'dft':
[geo, nuclei, fod1, fod2, included] = xyz_to_nuclei_fod(atoms)
atoms = nuclei
calc = PYFLOSIC(atoms=atoms,
charge=charge,
spin=spin,
xc=xc,
basis=basis,
mode='dft',
ecp=ecp,
max_cycle=max_cycle,
conv_tol=conv_tol,
grid=grid,
ghost=ghost,
use_newton=use_newton,
verbose=verbose,
debug=debug,
efield=efield,
l_ij=l_ij,
ods=ods,
fopt=fopt,
ham_sic=ham_sic,
vsic_every=vsic_every)
# FLO-SIC one-shot (os) mode
if mode == 'flosic-os':
calc = PYFLOSIC(atoms=atoms,
charge=charge,
spin=spin,
xc=xc,
basis=basis,
mode='flosic-os',
ecp=ecp,
max_cycle=max_cycle,
conv_tol=conv_tol,
grid=grid,
ghost=ghost,
use_newton=use_newton,
verbose=verbose,
debug=debug,
efield=efield,
l_ij=l_ij,
ods=ods,
fopt=fopt,
ham_sic=ham_sic,
vsic_every=vsic_every)
# FLO-SIC scf mode
if mode == 'flosic-scf':
calc = PYFLOSIC(atoms=atoms,
charge=charge,
spin=spin,
xc=xc,
basis=basis,
mode='flosic-scf',
ecp=ecp,
max_cycle=max_cycle,
conv_tol=conv_tol,
grid=grid,
ghost=ghost,
use_newton=use_newton,
verbose=verbose,
debug=debug,
efield=efield,
l_ij=l_ij,
ods=ods,
fopt=fopt,
ham_sic=ham_sic,
vsic_every=vsic_every)
# Assign the ase-calculator to the ase-atoms object.
atoms.set_calculator(calc)
# Select the wisehd ase-optimizer.
if opt == 'FIRE':
dyn = FIRE(atoms,
logfile=label + '.log',
trajectory=label + '.traj',
dt=0.15,
maxmove=maxstep)
#force_consistent=force_consistent)
if opt == 'LBFGS':
dyn = LBFGS(atoms,
logfile=label + '.log',
trajectory=label + '.traj',
use_line_search=False,
maxstep=maxstep,
memory=10)
#force_consistent=force_consistent)
if opt == 'BFGS':
dyn = BFGS(atoms,
logfile=label + '.log',
trajectory=label + '.traj',
maxstep=maxstep)
if opt == 'LineSearch':
dyn = BFGSLineSearch(atoms,
logfile=label + '.log',
trajectory=label + '.traj',
maxstep=maxstep)
#force_consistent = force_consistent)
if opt == 'CG':
dyn = SciPyFminCG(atoms,
logfile=label + '.log',
trajectory=label + '.traj',
callback_always=False,
alpha=70.0,
master=None)
#force_consistent=force_consistent)
if opt == 'GPMin':
from ase.optimize import GPMin
dyn = GPMin(atoms,
logfile=label + '.log',
trajectory=label + '.traj',
update_prior_strategy='average',
update_hyperparams=True)
# Run the actuall optimization.
dyn.run(fmax=fmax, steps=steps)
return atoms
atoms.set_calculator(calc)
print(calc.parameters)
# test energy call
print(atoms.get_potential_energy())
# test force call
print(atoms.get_forces())
calc = Psi4('psi4-calc')
print(calc.parameters)
# test interface with ASE optimizers
relax = BFGSLineSearch(atoms)
relax.run(fmax = 0.05)
# test mutliplicity and charge kwargs
atoms = molecule('H2')
calc = Psi4(atoms = atoms,
charge = 1,
multiplicity = 2,
reference = 'uhf')
print(atoms.get_potential_energy())
del atoms[1]
def mof_bfgs_run(workflow,
mof,
calc,
kpts,
steps=100,
fmax=0.05,
force_nupdown=False):
"""
Run ASE BFGSLineSearch calculation
Args:
workflow (class): pymofscreen.screen_phases.worfklow class
mof (ASE Atoms object): ASE Atoms object for MOF
calc (dict): ASE Vasp calculator
kpts (list of ints): k-point grid
steps (int): maximum number of steps
fmax (int): force tolerance
force_nupdown (bool): force NUPDOWN to nearest int
Returns:
mof (ASE Atoms object): updated ASE Atoms object
dyn (class): ASE dynamics class
calc_swaps (list of strings): calc swaps
"""
nprocs = workflow.nprocs
ppn = workflow.ppn
calc_swaps = workflow.calc_swaps
refcode = workflow.refcode
stdout_file = workflow.stdout_file
calc_swaps = workflow.calc_swaps
gamma = workflow.kpts_dict['gamma']
if force_nupdown:
init_mags = mof.get_initial_magnetic_moments()
summed_mags = np.sum(np.abs(init_mags))
nupdown = int(np.round(summed_mags, 0))
calc.int_params['nupdown'] = nupdown
elif workflow.nupdown is not None:
calc.int_params['nupdown'] = workflow.nupdown
if sum(kpts) == 3:
gpt_version = True
else:
gpt_version = False
nprocs = check_nprocs(len(mof), nprocs, ppn)
choose_vasp_version(gpt_version, nprocs)
calc.input_params['kpts'] = kpts
calc.input_params['gamma'] = gamma
if calc.int_params['ncore'] is None and calc.int_params['npar'] is None:
calc.int_params['ncore'] = int(ppn / 2.0)
calc, calc_swaps = update_calc(calc, calc_swaps)
mof.set_calculator(calc)
dyn = BFGSLineSearch(mof, trajectory='opt.traj')
success = False
try:
dyn.run(fmax=fmax, steps=steps)
success = True
except:
if not os.path.isfile('STOPCAR'):
old_error_len = 0
restart_files = ['WAVECAR', 'CHGCAR']
while True:
errormsg = get_error_msgs('OUTCAR', refcode, stdout_file)
print(errormsg)
calc, calc_swaps = update_calc_after_errors(
calc, calc_swaps, errormsg)
error_len = len(errormsg)
if error_len == old_error_len:
break
clean_files(restart_files)
mof = continue_mof()
mof.set_calculator(calc)
dyn = BFGSLineSearch(mof, trajectory='opt.traj')
try:
dyn.run(fmax=fmax, steps=steps)
success = True
except:
pass
old_error_len = error_len
if not success:
mof = None
return mof, dyn, calc_swaps
def adsorb(db, height=1.2, nlayers=3, nkpts=7, ecut=400):
"""Adsorb nitrogen in hcp-site on Ru(0001) surface.
Do calculations for N/Ru(0001), Ru(0001) and a nitrogen atom
if they have not already been done.
db: Database
Database for collecting results.
height: float
Height of N-atom above top Ru-layer.
nlayers: int
Number of Ru-layers.
nkpts: int
Use a (nkpts * nkpts) Monkhorst-Pack grid that includes the
Gamma point.
ecut: float
Cutoff energy for plane waves.
Returns height.
"""
name = f'Ru{nlayers}-{nkpts}x{nkpts}-{ecut:.0f}'
parameters = dict(mode=PW(ecut),
eigensolver=Davidson(niter=2),
poissonsolver={'dipolelayer': 'xy'},
kpts={'size': (nkpts, nkpts, 1), 'gamma': True},
xc='PBE')
# N/Ru(0001):
slab = hcp0001('Ru', a=a, c=c, size=(1, 1, nlayers))
z = slab.positions[:, 2].max() + height
x, y = np.dot([2 / 3, 2 / 3], slab.cell[:2, :2])
slab.append('N')
slab.positions[-1] = [x, y, z]
slab.center(vacuum=vacuum, axis=2) # 2: z-axis
# Fix first nlayer atoms:
slab.constraints = FixAtoms(indices=list(range(nlayers)))
id = db.reserve(name=f'N/{nlayers}Ru(0001)', nkpts=nkpts, ecut=ecut)
if id is not None: # skip calculation if already done
slab.calc = GPAW(txt='N' + name + '.txt',
**parameters)
optimizer = BFGSLineSearch(slab, logfile='N' + name + '.opt')
optimizer.run(fmax=0.01)
height = slab.positions[-1, 2] - slab.positions[:-1, 2].max()
del db[id]
db.write(slab,
name=f'N/{nlayers}Ru(0001)', nkpts=nkpts, ecut=ecut,
height=height)
# Clean surface (single point calculation):
id = db.reserve(name=f'{nlayers}Ru(0001)', nkpts=nkpts, ecut=ecut)
if id is not None:
del slab[-1] # remove nitrogen atom
slab.calc = GPAW(txt=name + '.txt',
**parameters)
slab.get_forces()
del db[id]
db.write(slab,
name=f'{nlayers}Ru(0001)', nkpts=nkpts, ecut=ecut)
# Nitrogen atom:
id = db.reserve(name='N-atom', ecut=ecut)
if id is not None:
# Create spin-polarized nitrogen atom:
molecule = Atoms('N', magmoms=[3])
molecule.center(vacuum=4.0)
# Remove parameters that make no sense for an isolated atom:
del parameters['kpts']
del parameters['poissonsolver']
# Calculate energy:
molecule.calc = GPAW(txt=name + '.txt', **parameters)
molecule.get_potential_energy()
del db[id]
db.write(molecule, name='N-atom', ecut=ecut)
return height
water = molecule('H2O')
print(water)
print(water.positions)
#iron = bulk('Fe', cubic = True)
#view(iron)
calc = EMT()
water.set_calculator(calc)
energy = water.get_potential_energy()
forces = water.get_forces()
print(energy)
print(forces)
relax = BFGSLineSearch(atoms=water)
relax.run(
fmax=0.05) # relax the structure until the maximum force is 0.05 eV/A
print(water.positions)
#view(water)
O2 = molecule('O2')
O2.set_calculator(EMT())
dyn = QuasiNewton(O2)
dyn.run()
E_O2 = O2.get_potential_energy()
H2 = molecule('H2')
H2.set_calculator(EMT())
def example():
from ase.calculators.lj import LennardJones
from theforce.util.flake import Hex
from ase.io.trajectory import Trajectory
from ase.optimize import BFGSLineSearch
from ase.io import Trajectory
# initial state + dft calculator
ini_atoms = TorchAtoms(positions=Hex().array(), cutoff=3.0)
dftcalc = LennardJones()
ini_atoms.set_calculator(dftcalc)
BFGSLineSearch(ini_atoms).run(fmax=0.01)
vel = np.random.uniform(-1., 1., size=ini_atoms.positions.shape) * 1.
vel -= vel.mean(axis=0)
ini_atoms.set_velocities(vel)
# use a pretrained model by writing it to the checkpoint
# (alternatively set, for example, itrain=10*[5] in mlmd)
pre = """GaussianProcessPotential([PairKernel(RBF(signal=3.2251566545458794, lengthscale=tensor([0.1040])),
0, 0, factor=PolyCut(3.0, n=2))], White(signal=0.1064043798026091, requires_grad=True))""".replace(
'\n', '')
with open('gp.chp', 'w') as chp:
chp.write(pre)
# run(md)
mlmd(ini_atoms,
3.0,
0.5,
0.03,
tolerance=0.18,
max_steps=100,
soap=False,
itrain=10 * [3],
retrain_every=5,
retrain=5)
# recalculate all with the actual calculator and compare
traj = Trajectory('md.traj')
energies = []
forces = []
dum = 0
for atoms in traj:
dum += 1
e = atoms.get_potential_energy()
f = atoms.get_forces()
dftcalc.calculate(atoms)
ee = dftcalc.results['energy']
ff = dftcalc.results['forces']
energies += [(e, ee)]
forces += [(f.reshape(-1), ff.reshape(-1))]
import pylab as plt
get_ipython().run_line_magic('matplotlib', 'inline')
fig, axes = plt.subplots(1, 2, figsize=(8, 3))
axes[0].scatter(*zip(*energies))
axes[0].set_xlabel('ml')
axes[0].set_ylabel('dft')
a, b = (np.concatenate(v) for v in zip(*forces))
axes[1].scatter(a, b)
axes[1].set_xlabel('ml')
axes[1].set_ylabel('dft')
fig.tight_layout()
fig.text(0.2, 0.8, 'energy')
fig.text(0.7, 0.8, 'forces')
with open('%s_results.txt' % prefix, 'w') as fout:
fout.write('id evaluations\n')
# Loop over all molecules in the bechmark set
for i in range(1, 31):
atoms = read('%02d.xyz' % i)
calc = QChem(label='calculations/%s/mol_%02d' % (prefix, i),
scratch='calculations/%s/scratch' % prefix,
nt=4,
jobtype='force',
method='HF',
basis='STO-3G',
scf_algorithm='DIIS_GDM',
max_scf_cycles='500',
scf_convergence='7',
charge=0,
multiplicity=1)
atoms.set_calculator(EvalCountingCalculator(calc))
# Do first evaluation
atoms.get_forces()
# and switch scf_guess to read
calc.set(scf_guess='read')
opt = BFGSLineSearch(atoms)
opt.run(fmax=0.01)
# Append to the results file
with open('%s_results.txt' % prefix, 'a') as fout:
fout.write('%2d % 3d\n' % (i, atoms.calc.n_evals))
sum_evals += atoms.calc.n_evals
with open('%s_results.txt' % prefix, 'a') as fout:
fout.write('sum % 3d\n' % sum_evals)
