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# Generate the data visualized in web-page: g2.png
from ase.collections import g2
from doc.documentation.directmin import tools_and_data
from gpaw import LCAO, ConvergenceError
from ase.parallel import paropen
# Results (total energy, number of iterations) obtained
# in a previous calculation. Used to compare with the
# current results.
saved_results = \
{0: tools_and_data.read_data(tools_and_data.data_g2_scf),
1: tools_and_data.read_data(tools_and_data.data_g2_dm)}
calc_args = {'xc': 'PBE',
'h': 0.15,
'convergence': {'density': 1.0e-6,
'eigenstates': 100},
'maxiter': 333,
'basis': {'default': 'dzp',
'Be': 'pvalence.dz'},
'mode': LCAO(),
'symmetry': 'off'}
eig_string = ['scf', 'dm']
with paropen('dm-g2-results.txt', 'w') as fdm, \
paropen('scf-g2-results.txt', 'w') as fscf:
fd = {0: fscf, 1: fdm}
for name in saved_results[0].keys():
atoms = g2[name]
atoms.center(vacuum=7.0)
for dm in [0, 1]:
txt = name + eig_string[dm] + '.txt'
tools_and_data.set_calc(atoms, calc_args, txt, dm)
try:
e, iters, t = tools_and_data.get_energy_and_iters(atoms, dm)
# Compare with saved results from previous calculation
e_diff_saved_calc = abs(saved_results[dm][name][1] - e)
iters_diff_saved_calc = abs(saved_results[dm][name][0] - iters)
tools_and_data.compare_calculated_and_saved_results(
e_diff_saved_calc, iters_diff_saved_calc,
eig_string, name, dm)
print(name + "\t{}".format(iters),
file=fd[dm], flush=True)
except ConvergenceError:
print(name + "\t{}".format(None),
file=fd[dm], flush=True)
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