initial commit
This commit is contained in:
Sylvain Tricot
commit
921b4d7252
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@ -0,0 +1,51 @@
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data_image0
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_chemical_formula_structural Cu26
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_chemical_formula_sum "Cu26"
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_cell_length_a 14.4
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_cell_length_b 14.4
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_cell_length_c 7.2
|
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_cell_angle_alpha 90.0
|
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_cell_angle_beta 90.0
|
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_cell_angle_gamma 90.0
|
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|
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_space_group_name_H-M_alt "P 1"
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_space_group_IT_number 1
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|
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loop_
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_space_group_symop_operation_xyz
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'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Cu Cu1 1.0 0.25 0.5 0.37500000000000017 1.0000
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Cu Cu2 1.0 0.25 0.5 0.8750000000000001 1.0000
|
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Cu Cu3 1.0 0.3750000000000001 0.37500000000000017 0.37500000000000017 1.0000
|
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Cu Cu4 1.0 0.5 0.24999999999999992 0.37500000000000017 1.0000
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Cu Cu5 1.0 0.5 0.37500000000000017 0.12499999999999996 1.0000
|
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Cu Cu6 1.0 0.3750000000000001 0.37500000000000017 0.8750000000000001 1.0000
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Cu Cu7 1.0 0.5 0.24999999999999992 0.8750000000000001 1.0000
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Cu Cu8 1.0 0.5 0.37500000000000017 0.625 1.0000
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Cu Cu9 1.0 0.3750000000000001 0.5 0.12499999999999996 1.0000
|
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Cu Cu10 1.0 0.3750000000000001 0.6249999999999999 0.37500000000000017 1.0000
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Cu Cu11 1.0 0.5 0.5 0.37500000000000017 1.0000
|
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Cu Cu12 1.0 0.5 0.6249999999999999 0.12499999999999996 1.0000
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Cu Cu13 1.0 0.3750000000000001 0.5 0.625 1.0000
|
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Cu Cu14 1.0 0.3750000000000001 0.6249999999999999 0.8750000000000001 1.0000
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Cu Cu15 1.0 0.5 0.5 0.8750000000000001 1.0000
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Cu Cu16 1.0 0.5 0.6249999999999999 0.625 1.0000
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Cu Cu17 1.0 0.5 0.7500000000000003 0.37500000000000017 1.0000
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Cu Cu18 1.0 0.5 0.7500000000000003 0.8750000000000001 1.0000
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Cu Cu19 1.0 0.6249999999999999 0.37500000000000017 0.37500000000000017 1.0000
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Cu Cu20 1.0 0.6249999999999999 0.37500000000000017 0.8750000000000001 1.0000
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Cu Cu21 1.0 0.6249999999999999 0.5 0.12499999999999996 1.0000
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Cu Cu22 1.0 0.6249999999999999 0.6249999999999999 0.37500000000000017 1.0000
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Cu Cu23 1.0 0.7500000000000003 0.5 0.37500000000000017 1.0000
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Cu Cu24 1.0 0.6249999999999999 0.5 0.625 1.0000
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Cu Cu25 1.0 0.6249999999999999 0.6249999999999999 0.8750000000000001 1.0000
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Cu Cu26 1.0 0.7500000000000003 0.5 0.8750000000000001 1.0000
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@ -0,0 +1,24 @@
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from ase.io import read
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from msspec.calculator import MSSPEC
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cluster = read('copper.cif')
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# view the cluster
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cluster.edit()
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# The "emitter" atom is located in the middle of the 3rd plane
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cluster.emitter = 10
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# Create a "calculator"
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calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
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calc.set_atoms(cluster)
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data = calc.get_theta_scan(level='2p3/2')
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# Plot the result with the interactive GUI
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data.view()
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# Or plot using matplotlib directly
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from matplotlib import pyplot as plt
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data[0].views[0].plot()
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plt.show()
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Binary file not shown.
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@ -0,0 +1,55 @@
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from ase.build import bulk
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from ase.visualize import view
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from msspec.calculator import MSSPEC
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from msspec.utils import hemispherical_cluster, get_atom_index, cut_plane
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import numpy as np
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from matplotlib import pyplot as plt
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# Create the silver cell
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Ag = bulk('Ag', cubic=True)
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# Orientate the cell in the [111] direction
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Ag.rotate((1,1,1), (0,0,1), rotate_cell=True)
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# Align the azimuth to match experimental reference
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Ag.rotate(15, 'z', rotate_cell=True)
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# Create a cluster
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cluster = hemispherical_cluster(Ag, diameter=20, emitter_plane=0)
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cluster = cut_plane(cluster, z=-4.8)
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cluster.emitter = get_atom_index(cluster, 0,0,0)
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cluster[cluster.emitter].symbol = 'Sb'
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# Create a calculator
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calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
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calc.set_atoms(cluster)
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# Define parameters
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calc.source_parameters.theta = 0
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calc.source_parameters.phi = 0
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calc.detector_parameters.angular_acceptance = 1
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calc.detector_parameters.average_sampling = 'low'
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calc.muffintin_parameters.interstitial_potential = 0
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# Compute an azimuthal scan
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data = calc.get_phi_scan(level='4d', theta=40, phi=np.linspace(0,240,121), kinetic_energy=45)
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# Normalize data between [0,1] (to ease comparison with experimental data)
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dset = data[0]
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dset.cross_section -= dset.cross_section.min()
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dset.cross_section /= dset.cross_section.max()
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# Add experimental data points in the dataset
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x, y = np.loadtxt('data.txt').T
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dset.add_columns(experiment=y)
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# Add points to view
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view = dset.views[0]
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view.select('phi', 'experiment', legend='Exp. data')
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# Popup GUI
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data.view()
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# Remove temp. files
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calc.shutdown()
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@ -0,0 +1,121 @@
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2.320000000000000000e+02 1.838471170106117103e-01
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2.400000000000000000e+02 2.403459956284773325e-01
|
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|
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@ -0,0 +1,17 @@
|
|||
from ase import Atoms
|
||||
from ase.visualize import view
|
||||
from msspec.calculator import MSSPEC
|
||||
|
||||
# Create an atomic chain O-Rh
|
||||
cluster = Atoms(['O', 'Rh'], positions = [(1,0,0), (0,0,4.)])
|
||||
|
||||
# Create a calculator
|
||||
calc = MSSPEC(spectroscopy='PED')
|
||||
calc.set_atoms(cluster)
|
||||
cluster.emitter = 0
|
||||
|
||||
# Compute the scattering factor
|
||||
data = calc.get_scattering_factors(kinetic_energy=723)
|
||||
|
||||
# Popup the results
|
||||
data.view()
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
from msspec.calculator import MSSPEC
|
||||
from ase.build import fcc111, add_adsorbate
|
||||
import numpy as np
|
||||
|
||||
data = None
|
||||
all_z = ... # -> Define a list of z values for the adsorbate
|
||||
|
||||
for ... # -> Complete this for-loop over z values
|
||||
# construct the cluster
|
||||
cluster = fcc111('Rh', size = (2,2,1))
|
||||
cluster.pop(3)
|
||||
add_adsorbate(... # -> Put the oxygen atom on the fcc site
|
||||
cluster.emitter = ... # -> Oxygen is the last atom we added, so the indice is...
|
||||
|
||||
# Define a calculator for single scattering calculations
|
||||
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
|
||||
calc.calculation_parameters.scattering_order = 1
|
||||
calc.set_atoms(cluster)
|
||||
|
||||
# Compute
|
||||
data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data)
|
||||
|
||||
data.view()
|
||||
Binary file not shown.
|
|
@ -0,0 +1,40 @@
|
|||
from ase.build import mx2
|
||||
from ase.visualize import view
|
||||
from msspec.calculator import MSSPEC
|
||||
from msspec.utils import hemispherical_cluster, get_atom_index
|
||||
|
||||
# Some usefull constants (a, c, d, D) for defining the structure
|
||||
a=...
|
||||
|
||||
# Create the TiSe2 trilayer
|
||||
# use ase help for this function
|
||||
TiSe2 = mx2(formula=...)
|
||||
|
||||
# The preious cell is 2D, let's define the c-axis to take into account
|
||||
# the Van der Waals gap between trilayers
|
||||
TiSe2.cell[2] = [0, 0, ...]
|
||||
|
||||
# To be aligned like in the paper
|
||||
TiSe2.rotate(60, 'z', rotate_cell=True)
|
||||
|
||||
# Since the material is multi-elements, "tag" each inequivalent atom
|
||||
# of the unit cell with a number. The "Ti" atom is tagged 0 and "Se"
|
||||
# atoms are 1 and 2.
|
||||
for i in range(3):
|
||||
TiSe2[i].tag = i
|
||||
|
||||
cluster = hemispherical_cluster(TiSe2, emitter_tag=..., emitter_plane=..., planes=5)
|
||||
cluster.emitter = get_atom_index(cluster, 0, 0, 0)
|
||||
|
||||
view(cluster)
|
||||
|
||||
# Create a calculator with Rehr-Albers series expansion algorithm
|
||||
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
|
||||
calc.set_atoms(cluster)
|
||||
|
||||
data = None
|
||||
for ndif in range(1,4):
|
||||
calc.calculation_parameters.scattering_order = ndif
|
||||
data = calc.get_theta_phi_scan(level='2p', kinetic_energy=1030, data=data)
|
||||
|
||||
data.view()
|
||||
|
|
@ -0,0 +1,126 @@
|
|||
from ase.build import bulk
|
||||
import numpy as np
|
||||
|
||||
from msspec.calculator import MSSPEC, XRaySource
|
||||
from msspec.utils import hemispherical_cluster, get_atom_index
|
||||
|
||||
def create_clusters(nplanes=3):
|
||||
copper = bulk('Cu', a=3.6, cubic=True)
|
||||
clusters = []
|
||||
for emitter_plane in range(nplanes):
|
||||
cluster = hemispherical_cluster(copper,
|
||||
emitter_plane=emitter_plane,
|
||||
planes=emitter_plane+1,
|
||||
diameter=27,
|
||||
shape='cylindrical')
|
||||
cluster.absorber = get_atom_index(cluster, 0, 0, 0)
|
||||
# This is how to store extra information with your cluster
|
||||
cluster.info.update({
|
||||
'emitter_plane': emitter_plane,
|
||||
})
|
||||
clusters.append(cluster)
|
||||
return clusters
|
||||
|
||||
|
||||
def compute(clusters, all_theta=[45., 83.],
|
||||
all_T=np.arange(300., 1000., 400.)):
|
||||
data = None
|
||||
for cluster in clusters:
|
||||
# Retrieve emitter's plane from cluster object
|
||||
plane = cluster.info['emitter_plane']
|
||||
|
||||
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
|
||||
calc.source_parameters.energy = XRaySource.AL_KALPHA
|
||||
calc.muffintin_parameters.interstitial_potential = 14.1
|
||||
|
||||
# In simple scattering, it is common practice to use a real potential and
|
||||
# manually define a mean free path arbitrarily lower than the actual physical
|
||||
# value in an attempt to reproduce multiple scattering effects.
|
||||
calc.tmatrix_parameters.exchange_correlation = 'x_alpha_real'
|
||||
calc.calculation_parameters.mean_free_path = ... # -> half of the mean free
|
||||
# path (see p6785)
|
||||
# Parameters for temperature effects
|
||||
calc.calculation_parameters.vibrational_damping = 'averaged_tl'
|
||||
calc.calculation_parameters.use_debye_model = ..... # Use the MsSpec help
|
||||
calc.calculation_parameters.debye_temperature = ... # and p6791 of the paper
|
||||
calc.calculation_parameters.vibration_scaling = ... # -> How much more do
|
||||
# surface atoms vibrate
|
||||
# than bulk atoms?
|
||||
calc.detector_parameters.average_sampling = 'low'
|
||||
calc.detector_parameters.angular_acceptance = 5.7
|
||||
|
||||
calc.calculation_parameters.scattering_order = 1
|
||||
|
||||
|
||||
for T in all_T:
|
||||
# Define the sample temperature
|
||||
calc.calculation_parameters.temperature = T
|
||||
# Set the atoms and compute an azimuthal scan
|
||||
calc.set_atoms(cluster)
|
||||
data = calc.get_phi_scan(level='2p', theta=all_theta,
|
||||
phi=np.linspace(0, 100, 51),
|
||||
kinetic_energy=560, data=data)
|
||||
# Small changes to add some details in both the title of the dataset
|
||||
# and the figure
|
||||
view = data[-1].views[-1]
|
||||
t = view._plotopts['title'] + f" (plane #{plane:d}, T={T:.0f} K)"
|
||||
data[-1].title = t
|
||||
view.set_plot_options(autoscale=True, title=t)
|
||||
calc.shutdown()
|
||||
return data
|
||||
|
||||
|
||||
def analysis(data, all_theta, all_T, nplanes):
|
||||
# Sum cross_section for all emitter's plane at a given T
|
||||
# Compute the anisotropy
|
||||
results = dict.fromkeys(all_T, [])
|
||||
anisotropy = []
|
||||
for dset in data:
|
||||
# Retrieve temperature
|
||||
T = float(dset.get_parameter('CalculationParameters', 'temperature')['value'])
|
||||
# Update the sum in results
|
||||
if len(results[T]) == 0:
|
||||
results[T] = dset.cross_section
|
||||
else:
|
||||
results[T] += dset.cross_section
|
||||
|
||||
anisotropy_dset = data.add_dset("Anisotropies")
|
||||
anisotropy_dset.add_columns(temperature=all_T)
|
||||
for theta in all_theta:
|
||||
col_name = f"theta{theta:.0f}"
|
||||
col_values = []
|
||||
i = np.where(dset.theta == theta)[0]
|
||||
for T in all_T:
|
||||
cs = results[T][i]
|
||||
Imax = np.max(cs)
|
||||
Imin = np.min(cs)
|
||||
A = (Imax - Imin)/Imax
|
||||
col_values.append(A)
|
||||
anisotropy_dset.add_columns(**{col_name:col_values/np.max(col_values)})
|
||||
|
||||
|
||||
anisotropy_view = anisotropy_dset.add_view('Anisotropies',
|
||||
title='Relative anisotropies for Cu(2p)',
|
||||
marker='o',
|
||||
xlabel='T (K)',
|
||||
ylabel=r'$\frac{\Delta I / I_{max}(T)}{\Delta I_{300}'
|
||||
r'/ I_{max}(300)} (\%)$',
|
||||
autoscale=True)
|
||||
for theta in all_theta:
|
||||
col_name = f"theta{theta:.0f}"
|
||||
anisotropy_view.select('temperature', col_name,
|
||||
legend=r'$\theta = {:.0f} \degree$'.format(theta))
|
||||
|
||||
return data
|
||||
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
nplanes = 4
|
||||
all_theta = np.array([45, 83])
|
||||
all_theta = np.array([300., 1000.])
|
||||
|
||||
clusters = create_clusters(nplanes=nplanes)
|
||||
data = compute(clusters, all_T=all_T, all_theta=all_theta)
|
||||
data = analysis(data, all_T=all_T, all_theta=all_theta, nplanes=nplanes)
|
||||
data.view()
|
||||
Binary file not shown.
|
|
@ -0,0 +1,56 @@
|
|||
# coding: utf8
|
||||
|
||||
import numpy as np
|
||||
from ase.build import bulk
|
||||
|
||||
from msspec.calculator import MSSPEC, XRaySource
|
||||
from msspec.iodata import Data
|
||||
from msspec.utils import hemispherical_cluster, get_atom_index
|
||||
|
||||
|
||||
# Create the cluster
|
||||
a = 5.43
|
||||
Si = bulk('Si', a=a, cubic=True)
|
||||
cluster = hemispherical_cluster(Si,
|
||||
diameter=30, planes=4,
|
||||
emitter_plane=3,
|
||||
shape = 'cylindrical',
|
||||
)
|
||||
for atom in cluster:
|
||||
atom.set('mean_square_vibration', 0.006)
|
||||
atom.set('mt_radius', 1.1)
|
||||
cluster.emitter = get_atom_index(cluster, 0, 0, 0)
|
||||
|
||||
# Create a calculator and set parameters
|
||||
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
|
||||
|
||||
calc.source_parameters.energy = XRaySource.AL_KALPHA
|
||||
calc.source_parameters.theta = -54.7
|
||||
calc.source_parameters.phi = 90
|
||||
calc.spectroscopy_parameters.final_state = 1
|
||||
|
||||
calc.calculation_parameters.scattering_order = 3
|
||||
calc.tmatrix_parameters.tl_threshold = 1e-4
|
||||
calc.calculation_parameters.vibrational_damping = 'averaged_tl'
|
||||
calc.calculation_parameters.RA_cutoff = 2
|
||||
|
||||
# Define path filtering options such that you only
|
||||
# accept scattering paths with a forward cone <= 40°
|
||||
# and whose length are <= cluster diameter
|
||||
#
|
||||
#
|
||||
|
||||
calc.set_atoms(cluster)
|
||||
|
||||
# Compute and add previous data for comparison
|
||||
data = calc.get_theta_scan(level='2p',
|
||||
theta=np.arange(-30., 80., 0.5),
|
||||
phi=0,
|
||||
kinetic_energy=1382.28)
|
||||
no_filters = Data.load('path_filtering.hdf5')
|
||||
data[0].add_columns(**{'no_filters': no_filters[0].cross_section})
|
||||
view = data[0].views[0]
|
||||
view.select('theta', 'cross_section', index=0, legend="With path filtering")
|
||||
view.select('theta', 'no_filters', legend="Without path filtering")
|
||||
|
||||
data.view()
|
||||
|
|
@ -0,0 +1,127 @@
|
|||
from ase.build import bulk
|
||||
import numpy as np
|
||||
from msspec.calculator import MSSPEC, XRaySource
|
||||
from msspec.utils import hemispherical_cluster, get_atom_index
|
||||
|
||||
def create_clusters(nplanes=6):
|
||||
def get_AlN_tags_planes(side, emitter):
|
||||
AlN = # AlN is a Wurtzite crystal with a=3.11 and c=4.975 angstroms # <= HERE
|
||||
[atom.set('tag', i) for i, atom in enumerate(AlN)]
|
||||
if side == 'Al':
|
||||
AlN.rotate([0,0,1],[0,0,-1])
|
||||
Al_planes = range(0, nplanes, 2)
|
||||
N_planes = range(1, nplanes, 2)
|
||||
else:
|
||||
N_planes = range(0, nplanes, 2)
|
||||
Al_planes = range(1, nplanes, 2)
|
||||
if emitter == 'Al':
|
||||
tags = [0, 2]
|
||||
planes = Al_planes
|
||||
else:
|
||||
tags = [1, 3]
|
||||
planes = N_planes
|
||||
return AlN, tags, planes
|
||||
|
||||
clusters = []
|
||||
for side in ('Al', 'N'):
|
||||
for emitter in ('Al', 'N'):
|
||||
AlN, tags, planes = get_AlN_tags_planes(side, emitter)
|
||||
for emitter_tag in tags:
|
||||
for emitter_plane in planes:
|
||||
cluster = # hemis…, construct the cluster here with # <= HERE
|
||||
# 2 planes below the emitter
|
||||
cluster.absorber = get_atom_index(cluster, 0, 0, 0)
|
||||
cluster.info.update({
|
||||
'emitter_plane': emitter_plane,
|
||||
'emitter_tag' : emitter_tag,
|
||||
'emitter' : emitter,
|
||||
'side' : side,
|
||||
})
|
||||
clusters.append(cluster)
|
||||
print("Added cluster {}-side, emitter {}(tag {:d}) in "
|
||||
"plane #{:d}".format(side, emitter, emitter_tag,
|
||||
emitter_plane))
|
||||
return clusters
|
||||
|
||||
|
||||
def compute(clusters, theta=np.arange(-20., 80., 1.), phi=0.):
|
||||
data = None
|
||||
for ic, cluster in enumerate(clusters):
|
||||
# Retrieve info from cluster object
|
||||
side = cluster.info['side']
|
||||
emitter = cluster.info['emitter']
|
||||
plane = cluster.info['emitter_plane']
|
||||
tag = cluster.info['emitter_tag']
|
||||
|
||||
# Set the level and the kinetic energy
|
||||
if emitter == 'Al':
|
||||
level = ##### # <= HERE
|
||||
ke = ##### # <= HERE
|
||||
elif emitter == 'N':
|
||||
level = ##### # <= HERE
|
||||
ke = ##### # <= HERE
|
||||
|
||||
calc = # Create a calculator using the RA series expansion algorithm # <= HERE
|
||||
|
||||
calc.source_parameters.energy = ##### # <= HERE
|
||||
calc.source_parameters.theta = ##### # <= HERE
|
||||
|
||||
calc.detector_parameters.angular_acceptance = ##### # <= HERE
|
||||
calc.detector_parameters.average_sampling = 'medium'
|
||||
|
||||
calc.calculation_parameters.scattering_order = max(1, min(4, plane))
|
||||
calc.calculation_parameters.path_filtering = 'forward_scattering'
|
||||
calc.calculation_parameters.off_cone_events = 1
|
||||
[a.set('forward_angle', 30.) for a in cluster]
|
||||
|
||||
calc.set_atoms(cluster)
|
||||
|
||||
data = calc.get_theta_scan(level=level, theta=theta, phi=phi,
|
||||
kinetic_energy=ke, data=data)
|
||||
dset = data[-1]
|
||||
dset.title = "\'{}\' side - {}({}) tag #{:d}, plane #{:d}".format(
|
||||
side, emitter, level, tag, plane)
|
||||
|
||||
return data
|
||||
|
||||
|
||||
def analysis(data):
|
||||
tmp_data = {}
|
||||
for dset in data:
|
||||
info = dset.get_cluster().info
|
||||
side = info['side']
|
||||
emitter = info['emitter']
|
||||
try:
|
||||
key = '{}_{}'.format(side, emitter)
|
||||
tmp_data[key] += dset.cross_section
|
||||
except KeyError:
|
||||
tmp_data[key] = dset.cross_section.copy()
|
||||
|
||||
tmp_data['theta'] = dset.theta.copy()
|
||||
tmp_data['Al_side'] = tmp_data['Al_Al'] / tmp_data['Al_N']
|
||||
tmp_data['N_side'] = tmp_data['N_Al'] / tmp_data['N_N']
|
||||
|
||||
# now add all columns
|
||||
substrate_dset = data.add_dset('Total substrate signal')
|
||||
substrate_dset.add_columns(**tmp_data)
|
||||
|
||||
view = substrate_dset.add_view('Ratios',
|
||||
title=r'Al(2p)/N(1s) ratios on both polar '
|
||||
r'sides of AlN in the (10$\bar{1}$0) '
|
||||
r'azimuthal plane',
|
||||
xlabel=r'$\Theta (\degree$)',
|
||||
ylabel='Intenisty ratio')
|
||||
view.select('theta', 'Al_side', legend='Al side',
|
||||
where="theta >= 0 and theta <=70")
|
||||
view.select('theta', 'N_side', legend='N side',
|
||||
where="theta >= 0 and theta <=70")
|
||||
view.set_plot_options(autoscale=True)
|
||||
|
||||
return data
|
||||
|
||||
|
||||
clusters = create_clusters()
|
||||
data = compute(clusters)
|
||||
data = analysis(data)
|
||||
data.view()
|
||||
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
from ase import Atoms
|
||||
from ase.build import add_adsorbate, bulk
|
||||
|
||||
from msspec.calculator import MSSPEC, RFACTOR
|
||||
from msspec.utils import hemispherical_cluster
|
||||
|
||||
import numpy as np
|
||||
|
||||
|
||||
def create_cluster(height=1., theta=45, phi=0, bond_length=1.15):
|
||||
# Fill the body of this function. The 'cluster' object in built according to
|
||||
# values provided by the keyword arguments:
|
||||
# height (in angströms): the 'z' distance between the Fe surface and the C atom
|
||||
# theta and phi (in degrees): the polar and azimuthal orientation of the CP molecule
|
||||
# (theta=0° aligns the molecule withe the surface normal
|
||||
# phi=0° corresponds to the [100] direction of iron)
|
||||
# bond_length (in angströms): the C-O distance
|
||||
|
||||
# Keep those 2 lines at the end of your function
|
||||
# Store some information in the cluster object
|
||||
cluster.info.update(adsorbate={'theta': theta, 'phi': phi, 'height': height, 'bond_length': bond_length})
|
||||
return cluster
|
||||
|
||||
|
||||
def compute_polar_scan(cluster):
|
||||
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
|
||||
calc.set_atoms(cluster)
|
||||
|
||||
# SSC calculations
|
||||
calc.calculation_parameters.scattering_order = 1
|
||||
|
||||
# Add temperature effects
|
||||
[atom.set('mean_square_vibration', 0.005) for atom in cluster]
|
||||
calc.calculation_parameters.vibrational_damping = 'averaged_tl'
|
||||
|
||||
polar_angles = np.arange(-5, 85, 0.5)
|
||||
# set the Carbon as absorber and compute the polar scan
|
||||
cluster.absorber = cluster.get_chemical_symbols().index('C')
|
||||
data = calc.get_theta_scan(level='1s', theta=polar_angles, kinetic_energy=1202)
|
||||
|
||||
return data
|
||||
|
||||
|
||||
###############################################################################
|
||||
# Main part
|
||||
###############################################################################
|
||||
results = [] # polar angles and calculated cross_sections will be appended
|
||||
# to this list after each 'compute_polar_scan' call
|
||||
parameters = {'theta': [], 'phi': []} # and corresponding parameters will also
|
||||
# be stored in this dictionary
|
||||
|
||||
# 1) Run calculations for different geometries
|
||||
for theta in ...
|
||||
for phi in ...
|
||||
# Create the cluster
|
||||
cluster = ...
|
||||
|
||||
# Compute
|
||||
data = ...
|
||||
|
||||
# Update lists of results and parameters
|
||||
results.append(data[-1].theta.copy())
|
||||
results.append(data[-1].cross_section.copy())
|
||||
parameters['theta'].append(theta)
|
||||
parameters['phi'].append(phi)
|
||||
|
||||
# 2) R-Factor analysis
|
||||
# Load the experimental data
|
||||
exp_data = np.loadtxt('experimental_data.txt')
|
||||
|
||||
# Create an R-Factor calculator
|
||||
rfc = RFACTOR()
|
||||
rfc.set_references(exp_data[:,0], exp_data[:,1])
|
||||
|
||||
# Perform the R-Factor analysis
|
||||
data = rfc.run(*results, **parameters)
|
||||
data.view()
|
||||
|
|
@ -0,0 +1,250 @@
|
|||
# Polar angle (°) C1s/O1s Signal (a.u.)
|
||||
-5.163000000000000256e+00 3.649999999999999911e-01
|
||||
-4.858999999999990216e+00 3.639999999999999902e-01
|
||||
-4.556000000000000050e+00 3.629999999999999893e-01
|
||||
-4.251999999999999780e+00 3.619999999999999885e-01
|
||||
-3.947999999999990184e+00 3.609999999999999876e-01
|
||||
-3.677999999999999936e+00 3.599999999999999867e-01
|
||||
-3.375000000000000000e+00 3.579999999999999849e-01
|
||||
-3.104999999999999982e+00 3.569999999999999840e-01
|
||||
-2.766999999999999904e+00 3.559999999999999831e-01
|
||||
-2.462999999999989864e+00 3.549999999999999822e-01
|
||||
-2.193000000000000060e+00 3.539999999999999813e-01
|
||||
-1.991000000000000103e+00 3.529999999999999805e-01
|
||||
-1.754999999999999893e+00 3.519999999999999796e-01
|
||||
-1.519000000000009898e+00 3.509999999999999787e-01
|
||||
-1.215000000000000080e+00 3.499999999999999778e-01
|
||||
-1.012000000000000011e+00 3.499999999999999778e-01
|
||||
-6.749999999999970468e-01 3.499999999999999778e-01
|
||||
-4.389999999999930069e-01 3.509999999999999787e-01
|
||||
-1.009999999999989934e-01 3.519999999999999796e-01
|
||||
2.019999999999979867e-01 3.529999999999999805e-01
|
||||
5.739999999999979563e-01 3.529999999999999805e-01
|
||||
9.789999999999989821e-01 3.539999999999999813e-01
|
||||
1.417000000000000037e+00 3.539999999999999813e-01
|
||||
1.956999999999990081e+00 3.539999999999999813e-01
|
||||
2.327999999999999847e+00 3.549999999999999822e-01
|
||||
2.564999999999999947e+00 3.559999999999999831e-01
|
||||
2.766999999999999904e+00 3.579999999999999849e-01
|
||||
2.970000000000000195e+00 3.589999999999999858e-01
|
||||
3.071000000000000174e+00 3.609999999999999876e-01
|
||||
3.239999999999989999e+00 3.619999999999999885e-01
|
||||
3.407999999999999918e+00 3.629999999999999893e-01
|
||||
3.576999999999999957e+00 3.649999999999999911e-01
|
||||
3.712000000000000188e+00 3.659999999999999920e-01
|
||||
3.813000000000000167e+00 3.679999999999999938e-01
|
||||
3.880999999999999783e+00 3.679999999999999938e-01
|
||||
3.947999999999990184e+00 3.699999999999999956e-01
|
||||
4.352999999999989988e+00 3.699999999999999956e-01
|
||||
4.758000000000000007e+00 3.709999999999999964e-01
|
||||
5.197000000000000064e+00 3.709999999999999964e-01
|
||||
5.602000000000000313e+00 3.719999999999999973e-01
|
||||
5.972999999999999865e+00 3.719999999999999973e-01
|
||||
6.243000000000000327e+00 3.729999999999999982e-01
|
||||
6.479000000000000092e+00 3.739999999999999991e-01
|
||||
6.682000000000000384e+00 3.750000000000000000e-01
|
||||
6.884000000000000341e+00 3.760000000000000009e-01
|
||||
6.985000000000000320e+00 3.770000000000000018e-01
|
||||
7.187999999999999723e+00 3.780000000000000027e-01
|
||||
7.322999999999989740e+00 3.790000000000000036e-01
|
||||
7.389999999999999680e+00 3.810000000000000053e-01
|
||||
7.491999999999999993e+00 3.820000000000000062e-01
|
||||
7.727999999999989988e+00 3.830000000000000071e-01
|
||||
8.064999999999999503e+00 3.830000000000000071e-01
|
||||
8.403000000000009351e+00 3.840000000000000080e-01
|
||||
8.808000000000010488e+00 3.840000000000000080e-01
|
||||
9.212999999999990308e+00 3.850000000000000089e-01
|
||||
9.618000000000000327e+00 3.840000000000000080e-01
|
||||
9.921000000000010033e+00 3.830000000000000071e-01
|
||||
1.025900000000000034e+01 3.830000000000000071e-01
|
||||
1.063000000000000078e+01 3.820000000000000062e-01
|
||||
1.103500000000000014e+01 3.810000000000000053e-01
|
||||
1.143999999999999950e+01 3.800000000000000044e-01
|
||||
1.174399999999999977e+01 3.800000000000000044e-01
|
||||
1.208099999999999952e+01 3.790000000000000036e-01
|
||||
1.245199999999999996e+01 3.790000000000000036e-01
|
||||
1.289100000000000001e+01 3.790000000000000036e-01
|
||||
1.316099999999999959e+01 3.800000000000000044e-01
|
||||
1.343099999999999916e+01 3.810000000000000053e-01
|
||||
1.366699999999999982e+01 3.820000000000000062e-01
|
||||
1.400399999999999956e+01 3.830000000000000071e-01
|
||||
1.430799999999999983e+01 3.850000000000000089e-01
|
||||
1.454400000000000048e+01 3.860000000000000098e-01
|
||||
1.471299999999999919e+01 3.870000000000000107e-01
|
||||
1.508399999999999963e+01 3.870000000000000107e-01
|
||||
1.562400000000000055e+01 3.870000000000000107e-01
|
||||
1.612999999999999901e+01 3.880000000000000115e-01
|
||||
1.663700000000000045e+01 3.880000000000000115e-01
|
||||
1.704200000000000159e+01 3.880000000000000115e-01
|
||||
1.744699999999999918e+01 3.880000000000000115e-01
|
||||
1.791900000000000048e+01 3.890000000000000124e-01
|
||||
1.825600000000000023e+01 3.900000000000000133e-01
|
||||
1.855999999999999872e+01 3.900000000000000133e-01
|
||||
1.889799999999999969e+01 3.920000000000000151e-01
|
||||
1.910000000000000142e+01 3.930000000000000160e-01
|
||||
1.933599999999999852e+01 3.930000000000000160e-01
|
||||
1.953900000000000148e+01 3.950000000000000178e-01
|
||||
1.987600000000000122e+01 3.960000000000000187e-01
|
||||
2.011199999999999832e+01 3.950000000000000178e-01
|
||||
2.048400000000000176e+01 3.940000000000000169e-01
|
||||
2.078699999999999903e+01 3.930000000000000160e-01
|
||||
2.112500000000000000e+01 3.920000000000000151e-01
|
||||
2.149599999999999866e+01 3.910000000000000142e-01
|
||||
2.190099999999999980e+01 3.900000000000000133e-01
|
||||
2.227199999999999847e+01 3.890000000000000124e-01
|
||||
2.264300000000000068e+01 3.880000000000000115e-01
|
||||
2.314999999999999858e+01 3.870000000000000107e-01
|
||||
2.362199999999999989e+01 3.860000000000000098e-01
|
||||
2.409400000000000119e+01 3.850000000000000089e-01
|
||||
2.460099999999999909e+01 3.850000000000000089e-01
|
||||
2.520799999999999841e+01 3.840000000000000080e-01
|
||||
2.578200000000000003e+01 3.830000000000000071e-01
|
||||
2.632199999999999918e+01 3.820000000000000062e-01
|
||||
2.692899999999999849e+01 3.820000000000000062e-01
|
||||
2.746900000000000119e+01 3.810000000000000053e-01
|
||||
2.810999999999999943e+01 3.800000000000000044e-01
|
||||
2.871799999999999997e+01 3.800000000000000044e-01
|
||||
2.922400000000000020e+01 3.790000000000000036e-01
|
||||
2.973000000000000043e+01 3.790000000000000036e-01
|
||||
3.016900000000000048e+01 3.780000000000000027e-01
|
||||
3.067500000000000071e+01 3.770000000000000018e-01
|
||||
3.128200000000000003e+01 3.770000000000000018e-01
|
||||
3.155199999999999960e+01 3.780000000000000027e-01
|
||||
3.195700000000000074e+01 3.800000000000000044e-01
|
||||
3.219299999999999784e+01 3.820000000000000062e-01
|
||||
3.246300000000000097e+01 3.840000000000000080e-01
|
||||
3.280100000000000193e+01 3.850000000000000089e-01
|
||||
3.324000000000000199e+01 3.870000000000000107e-01
|
||||
3.354299999999999926e+01 3.890000000000000124e-01
|
||||
3.388100000000000023e+01 3.900000000000000133e-01
|
||||
3.431900000000000261e+01 3.920000000000000151e-01
|
||||
3.469100000000000250e+01 3.940000000000000169e-01
|
||||
3.502799999999999869e+01 3.960000000000000187e-01
|
||||
3.546699999999999875e+01 3.970000000000000195e-01
|
||||
3.580400000000000205e+01 3.990000000000000213e-01
|
||||
3.610799999999999699e+01 4.010000000000000231e-01
|
||||
3.637800000000000011e+01 4.030000000000000249e-01
|
||||
3.661399999999999721e+01 4.040000000000000258e-01
|
||||
3.691799999999999926e+01 4.060000000000000275e-01
|
||||
3.722200000000000131e+01 4.079999999999999738e-01
|
||||
3.742399999999999949e+01 4.099999999999999756e-01
|
||||
3.762700000000000244e+01 4.109999999999999765e-01
|
||||
3.779500000000000171e+01 4.119999999999999774e-01
|
||||
3.803099999999999881e+01 4.139999999999999791e-01
|
||||
3.830100000000000193e+01 4.149999999999999800e-01
|
||||
3.850399999999999778e+01 4.159999999999999809e-01
|
||||
3.867300000000000182e+01 4.179999999999999827e-01
|
||||
3.890899999999999892e+01 4.189999999999999836e-01
|
||||
3.921300000000000097e+01 4.199999999999999845e-01
|
||||
3.938100000000000023e+01 4.209999999999999853e-01
|
||||
3.965100000000000335e+01 4.229999999999999871e-01
|
||||
3.988799999999999812e+01 4.239999999999999880e-01
|
||||
4.009000000000000341e+01 4.249999999999999889e-01
|
||||
4.039399999999999835e+01 4.259999999999999898e-01
|
||||
4.073100000000000165e+01 4.269999999999999907e-01
|
||||
4.103499999999999659e+01 4.279999999999999916e-01
|
||||
4.130499999999999972e+01 4.299999999999999933e-01
|
||||
4.160900000000000176e+01 4.309999999999999942e-01
|
||||
4.187899999999999778e+01 4.319999999999999951e-01
|
||||
4.221600000000000108e+01 4.329999999999999960e-01
|
||||
4.248599999999999710e+01 4.329999999999999960e-01
|
||||
4.275600000000000023e+01 4.339999999999999969e-01
|
||||
4.295799999999999841e+01 4.349999999999999978e-01
|
||||
4.322800000000000153e+01 4.359999999999999987e-01
|
||||
4.346500000000000341e+01 4.380000000000000004e-01
|
||||
4.376800000000000068e+01 4.390000000000000013e-01
|
||||
4.403799999999999670e+01 4.400000000000000022e-01
|
||||
4.424099999999999966e+01 4.420000000000000040e-01
|
||||
4.444299999999999784e+01 4.430000000000000049e-01
|
||||
4.461200000000000188e+01 4.440000000000000058e-01
|
||||
4.478099999999999881e+01 4.450000000000000067e-01
|
||||
4.494899999999999807e+01 4.460000000000000075e-01
|
||||
4.521900000000000119e+01 4.470000000000000084e-01
|
||||
4.545600000000000307e+01 4.480000000000000093e-01
|
||||
4.582699999999999818e+01 4.480000000000000093e-01
|
||||
4.619800000000000040e+01 4.480000000000000093e-01
|
||||
4.650200000000000244e+01 4.490000000000000102e-01
|
||||
4.683899999999999864e+01 4.490000000000000102e-01
|
||||
4.724399999999999977e+01 4.500000000000000111e-01
|
||||
4.751400000000000290e+01 4.510000000000000120e-01
|
||||
4.775000000000000000e+01 4.510000000000000120e-01
|
||||
4.808800000000000097e+01 4.520000000000000129e-01
|
||||
4.852600000000000335e+01 4.530000000000000138e-01
|
||||
4.886399999999999721e+01 4.540000000000000147e-01
|
||||
4.923499999999999943e+01 4.540000000000000147e-01
|
||||
4.964000000000000057e+01 4.540000000000000147e-01
|
||||
5.001100000000000279e+01 4.530000000000000138e-01
|
||||
5.034899999999999665e+01 4.530000000000000138e-01
|
||||
5.071999999999999886e+01 4.540000000000000147e-01
|
||||
5.102400000000000091e+01 4.540000000000000147e-01
|
||||
5.136099999999999710e+01 4.550000000000000155e-01
|
||||
5.173199999999999932e+01 4.560000000000000164e-01
|
||||
5.210300000000000153e+01 4.570000000000000173e-01
|
||||
5.254200000000000159e+01 4.580000000000000182e-01
|
||||
5.281199999999999761e+01 4.580000000000000182e-01
|
||||
5.314999999999999858e+01 4.580000000000000182e-01
|
||||
5.352100000000000080e+01 4.570000000000000173e-01
|
||||
5.382500000000000284e+01 4.570000000000000173e-01
|
||||
5.422899999999999920e+01 4.570000000000000173e-01
|
||||
5.466799999999999926e+01 4.570000000000000173e-01
|
||||
5.503900000000000148e+01 4.580000000000000182e-01
|
||||
5.541100000000000136e+01 4.580000000000000182e-01
|
||||
5.581600000000000250e+01 4.600000000000000200e-01
|
||||
5.618699999999999761e+01 4.600000000000000200e-01
|
||||
5.655799999999999983e+01 4.600000000000000200e-01
|
||||
5.696300000000000097e+01 4.600000000000000200e-01
|
||||
5.743500000000000227e+01 4.590000000000000191e-01
|
||||
5.794200000000000017e+01 4.590000000000000191e-01
|
||||
5.848100000000000165e+01 4.600000000000000200e-01
|
||||
5.912299999999999756e+01 4.600000000000000200e-01
|
||||
5.946000000000000085e+01 4.590000000000000191e-01
|
||||
5.986500000000000199e+01 4.590000000000000191e-01
|
||||
6.013499999999999801e+01 4.580000000000000182e-01
|
||||
6.040500000000000114e+01 4.560000000000000164e-01
|
||||
6.074199999999999733e+01 4.550000000000000155e-01
|
||||
6.107999999999999829e+01 4.540000000000000147e-01
|
||||
6.138400000000000034e+01 4.530000000000000138e-01
|
||||
6.185600000000000165e+01 4.520000000000000129e-01
|
||||
6.236200000000000188e+01 4.520000000000000129e-01
|
||||
6.283500000000000085e+01 4.520000000000000129e-01
|
||||
6.330700000000000216e+01 4.510000000000000120e-01
|
||||
6.371200000000000330e+01 4.500000000000000111e-01
|
||||
6.398199999999999932e+01 4.490000000000000102e-01
|
||||
6.428600000000000136e+01 4.480000000000000093e-01
|
||||
6.469100000000000250e+01 4.470000000000000084e-01
|
||||
6.496099999999999852e+01 4.450000000000000067e-01
|
||||
6.533199999999999363e+01 4.440000000000000058e-01
|
||||
6.566899999999999693e+01 4.420000000000000040e-01
|
||||
6.604000000000000625e+01 4.410000000000000031e-01
|
||||
6.634399999999999409e+01 4.400000000000000022e-01
|
||||
6.674899999999999523e+01 4.380000000000000004e-01
|
||||
6.712000000000000455e+01 4.369999999999999996e-01
|
||||
6.755899999999999750e+01 4.359999999999999987e-01
|
||||
6.806499999999999773e+01 4.349999999999999978e-01
|
||||
6.857099999999999795e+01 4.339999999999999969e-01
|
||||
6.897599999999999909e+01 4.329999999999999960e-01
|
||||
6.917900000000000205e+01 4.319999999999999951e-01
|
||||
6.958400000000000318e+01 4.299999999999999933e-01
|
||||
6.995499999999999829e+01 4.289999999999999925e-01
|
||||
7.035999999999999943e+01 4.269999999999999907e-01
|
||||
7.076500000000000057e+01 4.249999999999999889e-01
|
||||
7.117000000000000171e+01 4.229999999999999871e-01
|
||||
7.157500000000000284e+01 4.209999999999999853e-01
|
||||
7.194599999999999795e+01 4.189999999999999836e-01
|
||||
7.238500000000000512e+01 4.179999999999999827e-01
|
||||
7.299200000000000443e+01 4.169999999999999818e-01
|
||||
7.370099999999999341e+01 4.169999999999999818e-01
|
||||
7.430800000000000693e+01 4.159999999999999809e-01
|
||||
7.491599999999999682e+01 4.159999999999999809e-01
|
||||
7.545600000000000307e+01 4.139999999999999791e-01
|
||||
7.612999999999999545e+01 4.129999999999999782e-01
|
||||
7.670399999999999352e+01 4.109999999999999765e-01
|
||||
7.717700000000000671e+01 4.099999999999999756e-01
|
||||
7.771699999999999875e+01 4.099999999999999756e-01
|
||||
7.818899999999999295e+01 4.109999999999999765e-01
|
||||
7.886400000000000432e+01 4.129999999999999782e-01
|
||||
7.970799999999999841e+01 4.139999999999999791e-01
|
||||
8.055100000000000193e+01 4.159999999999999809e-01
|
||||
8.139499999999999602e+01 4.179999999999999827e-01
|
||||
8.220499999999999829e+01 4.209999999999999853e-01
|
||||
8.291299999999999670e+01 4.219999999999999862e-01
|
||||
|
|
@ -0,0 +1,96 @@
|
|||
from ase import Atoms
|
||||
from ase.build import add_adsorbate, bulk
|
||||
|
||||
from msspec.calculator import MSSPEC, RFACTOR
|
||||
from msspec.utils import hemispherical_cluster
|
||||
from msspec.looper import Sweep, Looper
|
||||
|
||||
import numpy as np
|
||||
|
||||
|
||||
def create_cluster(height=1., theta=45, phi=0, bond_length=1.15):
|
||||
# Fill the body of this function. The 'cluster' object in built according to
|
||||
# values provided by the keyword arguments:
|
||||
# height (in angströms): the 'z' distance between the Fe surface and the C atom
|
||||
# theta and phi (in degrees): the polar and azimuthal orientation of the CP molecule
|
||||
# (theta=0° aligns the molecule withe the surface normal
|
||||
# phi=0° corresponds to the [100] direction of iron)
|
||||
# bond_length (in angströms): the C-O distance
|
||||
|
||||
iron = bulk('Fe', cubic=True)
|
||||
cluster = hemispherical_cluster(iron, diameter=5, planes=2, emitter_plane=1)
|
||||
|
||||
t = np.radians(theta)
|
||||
p = np.radians(phi)
|
||||
|
||||
z = bond_length * np.cos(t)
|
||||
x = bond_length * np.sin(t) * np.cos(p)
|
||||
y = bond_length * np.sin(t) * np.sin(p)
|
||||
CO=Atoms('CO',positions=[(0,0,0),(x,y,z)])
|
||||
|
||||
add_adsorbate(cluster,CO, height=height)
|
||||
|
||||
# Keep those 2 lines at the end of your function
|
||||
# Store some information in the cluster object
|
||||
cluster.info.update(adsorbate={'theta': theta, 'phi': phi, 'height': height,
|
||||
'bond_length': bond_length})
|
||||
return cluster
|
||||
|
||||
|
||||
def compute_polar_scan(cluster, folder='calc'):
|
||||
calc = MSSPEC(spectroscopy='PED', algorithm='expansion', folder=folder)
|
||||
calc.set_atoms(cluster)
|
||||
|
||||
# SSC calculations
|
||||
calc.calculation_parameters.scattering_order = 1
|
||||
|
||||
# Add temperature effects
|
||||
[atom.set('mean_square_vibration', 0.005) for atom in cluster]
|
||||
calc.calculation_parameters.vibrational_damping = 'averaged_tl'
|
||||
|
||||
polar_angles = np.arange(-5, 85, 0.5)
|
||||
# set the Carbon as absorber and compute the polar scan
|
||||
cluster.absorber = cluster.get_chemical_symbols().index('C')
|
||||
data = calc.get_theta_scan(level='1s', theta=polar_angles, kinetic_energy=1202)
|
||||
calc.shutdown()
|
||||
|
||||
return data
|
||||
|
||||
|
||||
###############################################################################
|
||||
# Main part
|
||||
###############################################################################
|
||||
# 1) Multiprocess calculations
|
||||
theta = Sweep(key='theta', comments="The molecule tilt angle",
|
||||
start=50, stop=60, step=1, unit='degree')
|
||||
phi = Sweep(key='phi', comments="The molecule azimuthal angle",
|
||||
values=[0,45], unit='degree')
|
||||
|
||||
def process(theta, phi, **kwargs):
|
||||
cluster = create_cluster(theta=theta, phi=phi, height=0.6, bond_length=1.157)
|
||||
i = kwargs.get('sweep_index')
|
||||
data = compute_polar_scan(cluster, folder=f'calc_{i:d}')
|
||||
dset = data[-1]
|
||||
return dset.theta, dset.cross_section
|
||||
|
||||
looper = Looper()
|
||||
looper.pipeline = process
|
||||
df = looper.run(theta, phi, ncpu=4)
|
||||
|
||||
# Black magic to convert the pandas dataframe object 'df' to the
|
||||
# parameters dict and the resulst list (will be easier in a future
|
||||
# version ;-) ).
|
||||
parameters = df.to_dict('list')
|
||||
results = np.reshape(parameters.pop('output'), (df.shape[0]*2,-1))
|
||||
|
||||
# 2) R-Factor analysis
|
||||
# Load the experimental data
|
||||
exp_data = np.loadtxt('experimental_data.txt')
|
||||
|
||||
# Create an R-Factor calculator
|
||||
rfc = RFACTOR()
|
||||
rfc.set_references(exp_data[:,0], exp_data[:,1])
|
||||
|
||||
# Perform the R-Factor analysis
|
||||
data = rfc.run(*results, **parameters)
|
||||
data.view()
|
||||
|
|
@ -0,0 +1,250 @@
|
|||
# Polar angle (°) C1s/O1s Signal (a.u.)
|
||||
-5.163000000000000256e+00 3.649999999999999911e-01
|
||||
-4.858999999999990216e+00 3.639999999999999902e-01
|
||||
-4.556000000000000050e+00 3.629999999999999893e-01
|
||||
-4.251999999999999780e+00 3.619999999999999885e-01
|
||||
-3.947999999999990184e+00 3.609999999999999876e-01
|
||||
-3.677999999999999936e+00 3.599999999999999867e-01
|
||||
-3.375000000000000000e+00 3.579999999999999849e-01
|
||||
-3.104999999999999982e+00 3.569999999999999840e-01
|
||||
-2.766999999999999904e+00 3.559999999999999831e-01
|
||||
-2.462999999999989864e+00 3.549999999999999822e-01
|
||||
-2.193000000000000060e+00 3.539999999999999813e-01
|
||||
-1.991000000000000103e+00 3.529999999999999805e-01
|
||||
-1.754999999999999893e+00 3.519999999999999796e-01
|
||||
-1.519000000000009898e+00 3.509999999999999787e-01
|
||||
-1.215000000000000080e+00 3.499999999999999778e-01
|
||||
-1.012000000000000011e+00 3.499999999999999778e-01
|
||||
-6.749999999999970468e-01 3.499999999999999778e-01
|
||||
-4.389999999999930069e-01 3.509999999999999787e-01
|
||||
-1.009999999999989934e-01 3.519999999999999796e-01
|
||||
2.019999999999979867e-01 3.529999999999999805e-01
|
||||
5.739999999999979563e-01 3.529999999999999805e-01
|
||||
9.789999999999989821e-01 3.539999999999999813e-01
|
||||
1.417000000000000037e+00 3.539999999999999813e-01
|
||||
1.956999999999990081e+00 3.539999999999999813e-01
|
||||
2.327999999999999847e+00 3.549999999999999822e-01
|
||||
2.564999999999999947e+00 3.559999999999999831e-01
|
||||
2.766999999999999904e+00 3.579999999999999849e-01
|
||||
2.970000000000000195e+00 3.589999999999999858e-01
|
||||
3.071000000000000174e+00 3.609999999999999876e-01
|
||||
3.239999999999989999e+00 3.619999999999999885e-01
|
||||
3.407999999999999918e+00 3.629999999999999893e-01
|
||||
3.576999999999999957e+00 3.649999999999999911e-01
|
||||
3.712000000000000188e+00 3.659999999999999920e-01
|
||||
3.813000000000000167e+00 3.679999999999999938e-01
|
||||
3.880999999999999783e+00 3.679999999999999938e-01
|
||||
3.947999999999990184e+00 3.699999999999999956e-01
|
||||
4.352999999999989988e+00 3.699999999999999956e-01
|
||||
4.758000000000000007e+00 3.709999999999999964e-01
|
||||
5.197000000000000064e+00 3.709999999999999964e-01
|
||||
5.602000000000000313e+00 3.719999999999999973e-01
|
||||
5.972999999999999865e+00 3.719999999999999973e-01
|
||||
6.243000000000000327e+00 3.729999999999999982e-01
|
||||
6.479000000000000092e+00 3.739999999999999991e-01
|
||||
6.682000000000000384e+00 3.750000000000000000e-01
|
||||
6.884000000000000341e+00 3.760000000000000009e-01
|
||||
6.985000000000000320e+00 3.770000000000000018e-01
|
||||
7.187999999999999723e+00 3.780000000000000027e-01
|
||||
7.322999999999989740e+00 3.790000000000000036e-01
|
||||
7.389999999999999680e+00 3.810000000000000053e-01
|
||||
7.491999999999999993e+00 3.820000000000000062e-01
|
||||
7.727999999999989988e+00 3.830000000000000071e-01
|
||||
8.064999999999999503e+00 3.830000000000000071e-01
|
||||
8.403000000000009351e+00 3.840000000000000080e-01
|
||||
8.808000000000010488e+00 3.840000000000000080e-01
|
||||
9.212999999999990308e+00 3.850000000000000089e-01
|
||||
9.618000000000000327e+00 3.840000000000000080e-01
|
||||
9.921000000000010033e+00 3.830000000000000071e-01
|
||||
1.025900000000000034e+01 3.830000000000000071e-01
|
||||
1.063000000000000078e+01 3.820000000000000062e-01
|
||||
1.103500000000000014e+01 3.810000000000000053e-01
|
||||
1.143999999999999950e+01 3.800000000000000044e-01
|
||||
1.174399999999999977e+01 3.800000000000000044e-01
|
||||
1.208099999999999952e+01 3.790000000000000036e-01
|
||||
1.245199999999999996e+01 3.790000000000000036e-01
|
||||
1.289100000000000001e+01 3.790000000000000036e-01
|
||||
1.316099999999999959e+01 3.800000000000000044e-01
|
||||
1.343099999999999916e+01 3.810000000000000053e-01
|
||||
1.366699999999999982e+01 3.820000000000000062e-01
|
||||
1.400399999999999956e+01 3.830000000000000071e-01
|
||||
1.430799999999999983e+01 3.850000000000000089e-01
|
||||
1.454400000000000048e+01 3.860000000000000098e-01
|
||||
1.471299999999999919e+01 3.870000000000000107e-01
|
||||
1.508399999999999963e+01 3.870000000000000107e-01
|
||||
1.562400000000000055e+01 3.870000000000000107e-01
|
||||
1.612999999999999901e+01 3.880000000000000115e-01
|
||||
1.663700000000000045e+01 3.880000000000000115e-01
|
||||
1.704200000000000159e+01 3.880000000000000115e-01
|
||||
1.744699999999999918e+01 3.880000000000000115e-01
|
||||
1.791900000000000048e+01 3.890000000000000124e-01
|
||||
1.825600000000000023e+01 3.900000000000000133e-01
|
||||
1.855999999999999872e+01 3.900000000000000133e-01
|
||||
1.889799999999999969e+01 3.920000000000000151e-01
|
||||
1.910000000000000142e+01 3.930000000000000160e-01
|
||||
1.933599999999999852e+01 3.930000000000000160e-01
|
||||
1.953900000000000148e+01 3.950000000000000178e-01
|
||||
1.987600000000000122e+01 3.960000000000000187e-01
|
||||
2.011199999999999832e+01 3.950000000000000178e-01
|
||||
2.048400000000000176e+01 3.940000000000000169e-01
|
||||
2.078699999999999903e+01 3.930000000000000160e-01
|
||||
2.112500000000000000e+01 3.920000000000000151e-01
|
||||
2.149599999999999866e+01 3.910000000000000142e-01
|
||||
2.190099999999999980e+01 3.900000000000000133e-01
|
||||
2.227199999999999847e+01 3.890000000000000124e-01
|
||||
2.264300000000000068e+01 3.880000000000000115e-01
|
||||
2.314999999999999858e+01 3.870000000000000107e-01
|
||||
2.362199999999999989e+01 3.860000000000000098e-01
|
||||
2.409400000000000119e+01 3.850000000000000089e-01
|
||||
2.460099999999999909e+01 3.850000000000000089e-01
|
||||
2.520799999999999841e+01 3.840000000000000080e-01
|
||||
2.578200000000000003e+01 3.830000000000000071e-01
|
||||
2.632199999999999918e+01 3.820000000000000062e-01
|
||||
2.692899999999999849e+01 3.820000000000000062e-01
|
||||
2.746900000000000119e+01 3.810000000000000053e-01
|
||||
2.810999999999999943e+01 3.800000000000000044e-01
|
||||
2.871799999999999997e+01 3.800000000000000044e-01
|
||||
2.922400000000000020e+01 3.790000000000000036e-01
|
||||
2.973000000000000043e+01 3.790000000000000036e-01
|
||||
3.016900000000000048e+01 3.780000000000000027e-01
|
||||
3.067500000000000071e+01 3.770000000000000018e-01
|
||||
3.128200000000000003e+01 3.770000000000000018e-01
|
||||
3.155199999999999960e+01 3.780000000000000027e-01
|
||||
3.195700000000000074e+01 3.800000000000000044e-01
|
||||
3.219299999999999784e+01 3.820000000000000062e-01
|
||||
3.246300000000000097e+01 3.840000000000000080e-01
|
||||
3.280100000000000193e+01 3.850000000000000089e-01
|
||||
3.324000000000000199e+01 3.870000000000000107e-01
|
||||
3.354299999999999926e+01 3.890000000000000124e-01
|
||||
3.388100000000000023e+01 3.900000000000000133e-01
|
||||
3.431900000000000261e+01 3.920000000000000151e-01
|
||||
3.469100000000000250e+01 3.940000000000000169e-01
|
||||
3.502799999999999869e+01 3.960000000000000187e-01
|
||||
3.546699999999999875e+01 3.970000000000000195e-01
|
||||
3.580400000000000205e+01 3.990000000000000213e-01
|
||||
3.610799999999999699e+01 4.010000000000000231e-01
|
||||
3.637800000000000011e+01 4.030000000000000249e-01
|
||||
3.661399999999999721e+01 4.040000000000000258e-01
|
||||
3.691799999999999926e+01 4.060000000000000275e-01
|
||||
3.722200000000000131e+01 4.079999999999999738e-01
|
||||
3.742399999999999949e+01 4.099999999999999756e-01
|
||||
3.762700000000000244e+01 4.109999999999999765e-01
|
||||
3.779500000000000171e+01 4.119999999999999774e-01
|
||||
3.803099999999999881e+01 4.139999999999999791e-01
|
||||
3.830100000000000193e+01 4.149999999999999800e-01
|
||||
3.850399999999999778e+01 4.159999999999999809e-01
|
||||
3.867300000000000182e+01 4.179999999999999827e-01
|
||||
3.890899999999999892e+01 4.189999999999999836e-01
|
||||
3.921300000000000097e+01 4.199999999999999845e-01
|
||||
3.938100000000000023e+01 4.209999999999999853e-01
|
||||
3.965100000000000335e+01 4.229999999999999871e-01
|
||||
3.988799999999999812e+01 4.239999999999999880e-01
|
||||
4.009000000000000341e+01 4.249999999999999889e-01
|
||||
4.039399999999999835e+01 4.259999999999999898e-01
|
||||
4.073100000000000165e+01 4.269999999999999907e-01
|
||||
4.103499999999999659e+01 4.279999999999999916e-01
|
||||
4.130499999999999972e+01 4.299999999999999933e-01
|
||||
4.160900000000000176e+01 4.309999999999999942e-01
|
||||
4.187899999999999778e+01 4.319999999999999951e-01
|
||||
4.221600000000000108e+01 4.329999999999999960e-01
|
||||
4.248599999999999710e+01 4.329999999999999960e-01
|
||||
4.275600000000000023e+01 4.339999999999999969e-01
|
||||
4.295799999999999841e+01 4.349999999999999978e-01
|
||||
4.322800000000000153e+01 4.359999999999999987e-01
|
||||
4.346500000000000341e+01 4.380000000000000004e-01
|
||||
4.376800000000000068e+01 4.390000000000000013e-01
|
||||
4.403799999999999670e+01 4.400000000000000022e-01
|
||||
4.424099999999999966e+01 4.420000000000000040e-01
|
||||
4.444299999999999784e+01 4.430000000000000049e-01
|
||||
4.461200000000000188e+01 4.440000000000000058e-01
|
||||
4.478099999999999881e+01 4.450000000000000067e-01
|
||||
4.494899999999999807e+01 4.460000000000000075e-01
|
||||
4.521900000000000119e+01 4.470000000000000084e-01
|
||||
4.545600000000000307e+01 4.480000000000000093e-01
|
||||
4.582699999999999818e+01 4.480000000000000093e-01
|
||||
4.619800000000000040e+01 4.480000000000000093e-01
|
||||
4.650200000000000244e+01 4.490000000000000102e-01
|
||||
4.683899999999999864e+01 4.490000000000000102e-01
|
||||
4.724399999999999977e+01 4.500000000000000111e-01
|
||||
4.751400000000000290e+01 4.510000000000000120e-01
|
||||
4.775000000000000000e+01 4.510000000000000120e-01
|
||||
4.808800000000000097e+01 4.520000000000000129e-01
|
||||
4.852600000000000335e+01 4.530000000000000138e-01
|
||||
4.886399999999999721e+01 4.540000000000000147e-01
|
||||
4.923499999999999943e+01 4.540000000000000147e-01
|
||||
4.964000000000000057e+01 4.540000000000000147e-01
|
||||
5.001100000000000279e+01 4.530000000000000138e-01
|
||||
5.034899999999999665e+01 4.530000000000000138e-01
|
||||
5.071999999999999886e+01 4.540000000000000147e-01
|
||||
5.102400000000000091e+01 4.540000000000000147e-01
|
||||
5.136099999999999710e+01 4.550000000000000155e-01
|
||||
5.173199999999999932e+01 4.560000000000000164e-01
|
||||
5.210300000000000153e+01 4.570000000000000173e-01
|
||||
5.254200000000000159e+01 4.580000000000000182e-01
|
||||
5.281199999999999761e+01 4.580000000000000182e-01
|
||||
5.314999999999999858e+01 4.580000000000000182e-01
|
||||
5.352100000000000080e+01 4.570000000000000173e-01
|
||||
5.382500000000000284e+01 4.570000000000000173e-01
|
||||
5.422899999999999920e+01 4.570000000000000173e-01
|
||||
5.466799999999999926e+01 4.570000000000000173e-01
|
||||
5.503900000000000148e+01 4.580000000000000182e-01
|
||||
5.541100000000000136e+01 4.580000000000000182e-01
|
||||
5.581600000000000250e+01 4.600000000000000200e-01
|
||||
5.618699999999999761e+01 4.600000000000000200e-01
|
||||
5.655799999999999983e+01 4.600000000000000200e-01
|
||||
5.696300000000000097e+01 4.600000000000000200e-01
|
||||
5.743500000000000227e+01 4.590000000000000191e-01
|
||||
5.794200000000000017e+01 4.590000000000000191e-01
|
||||
5.848100000000000165e+01 4.600000000000000200e-01
|
||||
5.912299999999999756e+01 4.600000000000000200e-01
|
||||
5.946000000000000085e+01 4.590000000000000191e-01
|
||||
5.986500000000000199e+01 4.590000000000000191e-01
|
||||
6.013499999999999801e+01 4.580000000000000182e-01
|
||||
6.040500000000000114e+01 4.560000000000000164e-01
|
||||
6.074199999999999733e+01 4.550000000000000155e-01
|
||||
6.107999999999999829e+01 4.540000000000000147e-01
|
||||
6.138400000000000034e+01 4.530000000000000138e-01
|
||||
6.185600000000000165e+01 4.520000000000000129e-01
|
||||
6.236200000000000188e+01 4.520000000000000129e-01
|
||||
6.283500000000000085e+01 4.520000000000000129e-01
|
||||
6.330700000000000216e+01 4.510000000000000120e-01
|
||||
6.371200000000000330e+01 4.500000000000000111e-01
|
||||
6.398199999999999932e+01 4.490000000000000102e-01
|
||||
6.428600000000000136e+01 4.480000000000000093e-01
|
||||
6.469100000000000250e+01 4.470000000000000084e-01
|
||||
6.496099999999999852e+01 4.450000000000000067e-01
|
||||
6.533199999999999363e+01 4.440000000000000058e-01
|
||||
6.566899999999999693e+01 4.420000000000000040e-01
|
||||
6.604000000000000625e+01 4.410000000000000031e-01
|
||||
6.634399999999999409e+01 4.400000000000000022e-01
|
||||
6.674899999999999523e+01 4.380000000000000004e-01
|
||||
6.712000000000000455e+01 4.369999999999999996e-01
|
||||
6.755899999999999750e+01 4.359999999999999987e-01
|
||||
6.806499999999999773e+01 4.349999999999999978e-01
|
||||
6.857099999999999795e+01 4.339999999999999969e-01
|
||||
6.897599999999999909e+01 4.329999999999999960e-01
|
||||
6.917900000000000205e+01 4.319999999999999951e-01
|
||||
6.958400000000000318e+01 4.299999999999999933e-01
|
||||
6.995499999999999829e+01 4.289999999999999925e-01
|
||||
7.035999999999999943e+01 4.269999999999999907e-01
|
||||
7.076500000000000057e+01 4.249999999999999889e-01
|
||||
7.117000000000000171e+01 4.229999999999999871e-01
|
||||
7.157500000000000284e+01 4.209999999999999853e-01
|
||||
7.194599999999999795e+01 4.189999999999999836e-01
|
||||
7.238500000000000512e+01 4.179999999999999827e-01
|
||||
7.299200000000000443e+01 4.169999999999999818e-01
|
||||
7.370099999999999341e+01 4.169999999999999818e-01
|
||||
7.430800000000000693e+01 4.159999999999999809e-01
|
||||
7.491599999999999682e+01 4.159999999999999809e-01
|
||||
7.545600000000000307e+01 4.139999999999999791e-01
|
||||
7.612999999999999545e+01 4.129999999999999782e-01
|
||||
7.670399999999999352e+01 4.109999999999999765e-01
|
||||
7.717700000000000671e+01 4.099999999999999756e-01
|
||||
7.771699999999999875e+01 4.099999999999999756e-01
|
||||
7.818899999999999295e+01 4.109999999999999765e-01
|
||||
7.886400000000000432e+01 4.129999999999999782e-01
|
||||
7.970799999999999841e+01 4.139999999999999791e-01
|
||||
8.055100000000000193e+01 4.159999999999999809e-01
|
||||
8.139499999999999602e+01 4.179999999999999827e-01
|
||||
8.220499999999999829e+01 4.209999999999999853e-01
|
||||
8.291299999999999670e+01 4.219999999999999862e-01
|
||||
Loading…
Reference in New Issue