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public release 4.2.0 - see README.md and CHANGES.md for details

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muntwiler_m
2026-01-08 19:10:45 +01:00
parent ef781e2db4
commit b64beb694c
181 changed files with 39388 additions and 6527 deletions
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54
pmsco/calculators/msc.py
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@@ -18,7 +18,7 @@ from __future__ import division
from __future__ import print_function
import pmsco.calculators.calculator as calculator
import pmsco.data as md
import pmsco.msc.msc as msc
import subprojects.msc.msc as msc
import logging
logger = logging.getLogger(__name__)
@@ -27,36 +27,36 @@ logger = logging.getLogger(__name__)
class MscCalculator(calculator.Calculator):
def write_input_file(self, params, filepath):
with open(filepath, "w") as f:
f.write(" %s\n" % (params.title) )
f.write(" %s\n" % (params.comment) )
f.write(" %s\n" % (params.title))
f.write(" %s\n" % (params.comment))
l_init = "spdf".index(params.initial_state[1])
f.write(" %4u\n" % (l_init) )
f.write(" %4u\n" % (params.spherical_order) )
f.write(" %s\n" % (params.polarization) )
f.write(" %4u\n" % (params.scattering_level) )
f.write(" %7.2f%7.2f\n" % (params.fcut, params.cut) )
f.write(" %12.6f\n" % (params.angular_resolution) )
f.write(" %12.6f\n" % (params.lattice_constant) )
f.write(" %12.6f\n" % (params.z_surface) )
f.write(" %4u\n" % (params.atom_types) )
f.write(" %4u\n" % (l_init))
f.write(" %4u\n" % (params.spherical_order))
f.write(" %s\n" % (params.polarization))
f.write(" %4u\n" % (params.scattering_level))
f.write(" %7.2f%7.2f\n" % (params.fcut, params.cut))
f.write(" %12.6f\n" % (params.angular_resolution))
f.write(" %12.6f\n" % (params.lattice_constant))
f.write(" %12.6f\n" % (params.z_surface))
f.write(" %4u\n" % (params.atom_types))
for iat in range(params.atom_types):
f.write(" %4u %s\n" % (params.atomic_number[iat], "..."))
f.write(" %4u %s\n" % (params.atomic_number[iat], params.phase_file[iat]))
f.write(" %12.6f\n" % (params.msq_displacement[iat]) )
f.write(" %12.6f\n" % (params.planewave_attenuation) )
f.write(" %12.6f\n" % (params.inner_potential) )
f.write(" %12.6f\n" % (params.symmetry_range) )
f.write(" %12.6f\n" % (params.polar_incidence_angle) )
f.write(" %12.6f\n" % (params.azimuthal_incidence_angle) )
f.write(" %s\n" % (params.vibration_model) )
f.write(" %12.6f\n" % (params.substrate_atomic_mass) )
f.write(" %12.6f\n" % (params.experiment_temperature) )
f.write(" %12.6f\n" % (params.debye_temperature) )
f.write(" %12.6f\n" % (params.debye_wavevector) )
f.write(" %12.6f%7.3f\n" % (params.rme_minus_value, params.rme_minus_shift) )
f.write(" %12.6f%7.3f\n" % (params.rme_plus_value, params.rme_plus_shift) )
f.write(" %4u\n" % (1) )
f.write(" %4u %12.6f\n" % (1, 1.0) )
f.write(" %12.6f\n" % (params.msq_displacement[iat]))
f.write(" %12.6f\n" % (params.planewave_attenuation))
f.write(" %12.6f\n" % (params.inner_potential))
f.write(" %12.6f\n" % (params.symmetry_range))
f.write(" %12.6f\n" % (params.polar_incidence_angle))
f.write(" %12.6f\n" % (params.azimuthal_incidence_angle))
f.write(" %s\n" % (params.vibration_model))
f.write(" %12.6f\n" % (params.substrate_atomic_mass))
f.write(" %12.6f\n" % (params.experiment_temperature))
f.write(" %12.6f\n" % (params.debye_temperature))
f.write(" %12.6f\n" % (params.debye_wavevector))
f.write(" %12.6f%7.3f\n" % (params.rme_minus_value, params.rme_minus_shift))
f.write(" %12.6f%7.3f\n" % (params.rme_plus_value, params.rme_plus_shift))
f.write(" %4u\n" % (1))
f.write(" %4u %12.6f\n" % (1, 1.0))
def run(self, params, cluster, scan, output_file):
"""