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2 changes: 1 addition & 1 deletion docs/.buildinfo
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: bbb46bcc16cfe3131c0a094bc7b914a0
config: aea0b65a1ad033aad36b6b9855be25ff
tags: 645f666f9bcd5a90fca523b33c5a78b7
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122 changes: 122 additions & 0 deletions docs/_downloads/cc4da0ee3820da1d1048c855e1a3d8c1/plot_2d_bands.ipynb
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{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Plotting 2D band structure {#ref_plotting_2d_bands}\r\n\r\nPlotting 2D band structure example.\r\n\r\nFirst, specify the data directory where the band structure data is\r\nlocated.\r\n\r\n``` {caption=\"Downloading example\"}\r\ndata_dir = pyprocar.download_example(save_dir='', \r\n material='graphene',\r\n code='vasp', \r\n spin_calc_type='non-spin-polarized',\r\n calc_type='2d_bands')\r\n```\r\n"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"importing pyprocar and specifying local data_dir\r\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"import os\nimport pyprocar\n\ndata_dir = f\"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}graphene{os.sep}vasp{os.sep}non-spin-polarized{os.sep}2d_bands\""
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Plain mode\r\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"spins=[0]\nhandler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='plain',\n add_fermi_plane=True,\n bands=[3,4],\n fermi_plane_size=4,\n energy_lim=[-2.5,0.8],\n extended_zone_directions=[[1,0,0],[0,1,0],[-1,0,0],[0,-1,0],[1,-1,0],[-1,1,0],[-1,-1,0],[[1,1,0]]],\n spins=spins)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Parametric mode\r\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"atoms=[0,1]\norbitals=[1,2,3]\nspins=[0]\nhandler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='parametric',\n atoms=atoms,\n orbitals=orbitals,\n spins=spins)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Property Projection mode\r\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='property_projection',\n property_name='band_velocity',\n bands=[3,4],\n fermi_plane_size=4,\n scalar_bar_position_x=0.3,\n energy_lim=[-2.5,0.8],\n scalar_bar_title=r'Band Velocity ($\\frac{m}{s}$)',\n add_fermi_plane=True,)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Spin Texture mode\r\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"data_dir = os.path.join(pyprocar.utils.ROOT,'data','examples','BiSb_monolayer','vasp','non-colinear','fermi')\n\n\natoms=[0]\norbitals=[4,5,6,7,8]\nhandler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='spin_texture',\n spin_texture=True,\n atoms=atoms,\n orbitals=orbitals,\n add_fermi_plane=True,\n fermi_plane_size=2,\n energy_lim=[-2,2],\n fermi_text_position=[0,0.5,0],\n scalar_bar_position_x=0.3,\n\n clip_brillouin_zone_factor=1,\n surface_clim=[-0.5,0.5])"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.8.17"
}
},
"nbformat": 4,
"nbformat_minor": 0
}
94 changes: 94 additions & 0 deletions docs/_downloads/fb15cc3f1cf9cfdc4c42fd1b26bacdef/plot_2d_bands.py
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"""
.. _ref_plotting_2d_bands:
Plotting 2D band structure
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Plotting 2D band structure example.
First, specify the data directory where the band structure data is located.
.. code-block::
:caption: Downloading example
data_dir = pyprocar.download_example(save_dir='',
material='graphene',
code='vasp',
spin_calc_type='non-spin-polarized',
calc_type='2d_bands')
"""


###############################################################################
# importing pyprocar and specifying local data_dir
import os
import pyprocar

data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}graphene{os.sep}vasp{os.sep}non-spin-polarized{os.sep}2d_bands"



###############################################################################
# Plain mode
# +++++++++++++++++++++++++++++++++++++++
spins=[0]
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)
handler.plot_band_structure(mode='plain',
add_fermi_plane=True,
bands=[3,4],
fermi_plane_size=4,
energy_lim=[-2.5,0.8],
extended_zone_directions=[[1,0,0],[0,1,0],[-1,0,0],[0,-1,0],[1,-1,0],[-1,1,0],[-1,-1,0],[[1,1,0]]],
spins=spins)

###############################################################################
# Parametric mode
# +++++++++++++++++++++++++++++++++++++++

atoms=[0,1]
orbitals=[1,2,3]
spins=[0]
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)
handler.plot_band_structure(mode='parametric',
atoms=atoms,
orbitals=orbitals,
spins=spins)

###############################################################################
# Property Projection mode
# +++++++++++++++++++++++++++++++++++++++
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)
handler.plot_band_structure(mode='property_projection',
property_name='band_velocity',
bands=[3,4],
fermi_plane_size=4,
scalar_bar_position_x=0.3,
energy_lim=[-2.5,0.8],
scalar_bar_title=r'Band Velocity ($\frac{m}{s}$)',
add_fermi_plane=True,)

###############################################################################
# Spin Texture mode
# +++++++++++++++++++++++++++++++++++++++

data_dir = os.path.join(pyprocar.utils.ROOT,'data','examples','BiSb_monolayer','vasp','non-colinear','fermi')


atoms=[0]
orbitals=[4,5,6,7,8]
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)
handler.plot_band_structure(mode='spin_texture',
spin_texture=True,
atoms=atoms,
orbitals=orbitals,
add_fermi_plane=True,
fermi_plane_size=2,
energy_lim=[-2,2],
fermi_text_position=[0,0.5,0],
scalar_bar_position_x=0.3,

clip_brillouin_zone_factor=1,
surface_clim=[-0.5,0.5])

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6 changes: 3 additions & 3 deletions docs/_modules/index.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Overview: module code &#8212; PyProcar 6.1.5 documentation</title>
<title>Overview: module code &#8212; PyProcar 6.1.7 documentation</title>



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<link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=e353d410970836974a52" />
<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=e353d410970836974a52" />

<script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js?v=4f30bbaf"></script>
<script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js?v=c6c15522"></script>
<script src="../_static/doctools.js?v=888ff710"></script>
<script src="../_static/sphinx_highlight.js?v=4825356b"></script>
<script src="../_static/clipboard.min.js?v=a7894cd8"></script>
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<p class="title logo__title">PyProcar 6.1.5 documentation</p>
<p class="title logo__title">PyProcar 6.1.7 documentation</p>

</a></div>

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13 changes: 6 additions & 7 deletions docs/_modules/pyprocar/core/brillouin_zone.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pyprocar.core.brillouin_zone &#8212; PyProcar 6.1.5 documentation</title>
<title>pyprocar.core.brillouin_zone &#8212; PyProcar 6.1.7 documentation</title>



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<link rel="preload" as="script" href="../../../_static/scripts/bootstrap.js?digest=e353d410970836974a52" />
<link rel="preload" as="script" href="../../../_static/scripts/pydata-sphinx-theme.js?digest=e353d410970836974a52" />

<script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=4f30bbaf"></script>
<script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c6c15522"></script>
<script src="../../../_static/doctools.js?v=888ff710"></script>
<script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
<script src="../../../_static/clipboard.min.js?v=a7894cd8"></script>
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<p class="title logo__title">PyProcar 6.1.5 documentation</p>
<p class="title logo__title">PyProcar 6.1.7 documentation</p>

</a></div>

Expand Down Expand Up @@ -441,7 +441,6 @@ <h1>Source code for pyprocar.core.brillouin_zone</h1><div class="highlight"><pre

<span class="kn">from</span> <span class="nn">.surface</span> <span class="kn">import</span> <span class="n">Surface</span>


<span class="k">class</span> <span class="nc">Lines</span><span class="p">:</span>
<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
<span class="n">verts</span><span class="p">:</span><span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
Expand Down Expand Up @@ -604,11 +603,11 @@ <h1>Source code for pyprocar.core.brillouin_zone</h1><div class="highlight"><pre

<span class="k">for</span> <span class="n">vert</span> <span class="ow">in</span> <span class="n">verts</span><span class="p">:</span>
<span class="n">vert_z</span><span class="o">=</span><span class="n">vert</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span>
<span class="k">if</span> <span class="n">np</span><span class="o">.</span><span class="n">isclose</span><span class="p">(</span><span class="n">vert_z</span><span class="p">,</span><span class="n">min_val</span><span class="p">):</span>
<span class="k">if</span> <span class="n">np</span><span class="o">.</span><span class="n">isclose</span><span class="p">(</span><span class="n">vert_z</span><span class="p">,</span><span class="n">min_val</span><span class="p">,</span><span class="n">atol</span><span class="o">=</span><span class="mf">1e-2</span><span class="p">):</span>
<span class="n">vert</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">=</span><span class="n">e_min</span>
<span class="k">if</span> <span class="n">np</span><span class="o">.</span><span class="n">isclose</span><span class="p">(</span><span class="n">vert_z</span><span class="p">,</span><span class="n">max_val</span><span class="p">):</span>
<span class="k">if</span> <span class="n">np</span><span class="o">.</span><span class="n">isclose</span><span class="p">(</span><span class="n">vert_z</span><span class="p">,</span><span class="n">max_val</span><span class="p">,</span><span class="n">atol</span><span class="o">=</span><span class="mf">1e-2</span><span class="p">):</span>
<span class="n">vert</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">=</span><span class="n">e_max</span>

<span class="n">new_faces</span> <span class="o">=</span> <span class="p">[]</span>
<span class="k">for</span> <span class="n">iface</span> <span class="ow">in</span> <span class="n">faces</span><span class="p">:</span>
<span class="n">new_faces</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">iface</span><span class="p">))</span>
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11 changes: 4 additions & 7 deletions docs/_modules/pyprocar/core/dos.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pyprocar.core.dos &#8212; PyProcar 6.1.5 documentation</title>
<title>pyprocar.core.dos &#8212; PyProcar 6.1.7 documentation</title>



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<link rel="preload" as="script" href="../../../_static/scripts/bootstrap.js?digest=e353d410970836974a52" />
<link rel="preload" as="script" href="../../../_static/scripts/pydata-sphinx-theme.js?digest=e353d410970836974a52" />

<script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=4f30bbaf"></script>
<script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c6c15522"></script>
<script src="../../../_static/doctools.js?v=888ff710"></script>
<script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
<script src="../../../_static/clipboard.min.js?v=a7894cd8"></script>
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<p class="title logo__title">PyProcar 6.1.5 documentation</p>
<p class="title logo__title">PyProcar 6.1.7 documentation</p>

</a></div>

Expand Down Expand Up @@ -441,12 +441,9 @@ <h1>Source code for pyprocar.core.dos</h1><div class="highlight"><pre>

<span class="kn">from</span> <span class="nn">typing</span> <span class="kn">import</span> <span class="n">List</span>

<span class="kn">from</span> <span class="nn">typing</span> <span class="kn">import</span> <span class="n">List</span>

<span class="kn">from</span> <span class="nn">scipy.interpolate</span> <span class="kn">import</span> <span class="n">CubicSpline</span>
<span class="kn">import</span> <span class="nn">numpy</span> <span class="k">as</span> <span class="nn">np</span>
<span class="kn">import</span> <span class="nn">numpy.typing</span> <span class="k">as</span> <span class="nn">npt</span>

<span class="kn">from</span> <span class="nn">scipy.interpolate</span> <span class="kn">import</span> <span class="n">CubicSpline</span>
<span class="kn">from</span> <span class="nn">sympy.physics.quantum.cg</span> <span class="kn">import</span> <span class="n">CG</span>


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