SingleBand input documentation
==============================

Initialize a single-band model material.


Used to initialize class :class:`qimpy.transport.material.single_band.SingleBand`.

YAML template:
--------------

.. parsed-literal::

   :yamlparam:`qimpy.transport.material.single_band.SingleBand:lattice`:                                          :yamlcomment:`# Bulk lattice vectors / unit cell definition:`
     :yamlparam:`qimpy.lattice.Lattice:system`: :yamlkey:`null`                                    :yamlcomment:`# Specify crystal system and geometry parameters.`
     :yamlparam:`qimpy.lattice.Lattice:vectors`: :yamlkey:`null`                                   :yamlcomment:`# Three lattice vectors, each with (x, y, z) in bohrs.`
     :yamlparam:`qimpy.lattice.Lattice:Rbasis`: :yamlkey:`null`                                    :yamlcomment:`# Real-space basis vectors in columns.`
     :yamlparam:`qimpy.lattice.Lattice:scale`: 1.0                                      :yamlcomment:`# Scale factor for lattice vectors.`
     :yamlparam:`qimpy.lattice.Lattice:compute-stress`: :yamlkey:`no`                              :yamlcomment:`# Whether to compute and report stress.`
     :yamlparam:`qimpy.lattice.Lattice:movable`: :yamlkey:`no`                                     :yamlcomment:`# Whether to move lattice during geometry relaxation / dynamics.`
     :yamlparam:`qimpy.lattice.Lattice:move-scale`: (1.0, 1.0, 1.0)                     :yamlcomment:`# Scale factor for moving each lattice vector.`
     :yamlparam:`qimpy.lattice.Lattice:periodic`: (:yamlkey:`yes`, :yamlkey:`yes`, :yamlkey:`yes`)                       :yamlcomment:`# Whether each lattice direction is periodic.`
     :yamlparam:`qimpy.lattice.Lattice:center`: (0.0, 0.0, 0.0)                         :yamlcomment:`# Center of cell for periodicity break along non-periodic directions.`
                                                    
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:kmesh`: [:yamltype:`list` of :yamltype:`int`, or <class 'numpy.ndarray'>]  :yamlcomment:`# Uniform k-point mesh from which to select relevant k-points.`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:v`: 0.0                                            :yamlcomment:`# Velocity specifying a linear dispersion model.`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:m`: 0.0                                            :yamlcomment:`# Effective mass specifying a quadratic dispersion model.`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:mu`: [:yamltype:`float`]                                       :yamlcomment:`# Backround/reference chemical potential of initial state`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:T`: [:yamltype:`float`]                                        :yamlcomment:`# Backround/reference temperature of initial state`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:nT-below`: 5                                       :yamlcomment:`# Include states with energies starting at this many T below mu.`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:nT-above`: 5                                       :yamlcomment:`# Include states with energies up to this many T above mu.`
   :yamlparam:`qimpy.transport.material.single_band.SingleBand:scatter`:                                          :yamlcomment:`# Explicit state-dependent scattering kernel:`
     :yamlparam:`qimpy.transport.material.single_band.Scatter:dE`: [:yamltype:`float`]                                     :yamlcomment:`# Energy conservation width.`
     :yamlparam:`qimpy.transport.material.single_band.Scatter:epsilon-bg`: [:yamltype:`float`]                             :yamlcomment:`# Background dielectric constant.`
     :yamlparam:`qimpy.transport.material.single_band.Scatter:lambda-D`: [:yamltype:`float`]                               :yamlcomment:`# Debye screening length of electrons.`
     :yamlparam:`qimpy.transport.material.single_band.Scatter:block-size`: 128                                 :yamlcomment:`# Number of real-space points to calculate together.`
     :yamlparam:`qimpy.transport.material.single_band.Scatter:conserve-energy`: :yamlkey:`yes`                            :yamlcomment:`# Whether to enforce exact energy conservation of e-e scattering.`
                                                    

Component classes:
------------------

.. toctree::
    :maxdepth: 1

    Lattice <qimpy.lattice.Lattice>
    Scatter <qimpy.transport.material.single_band.Scatter>

Parameters:
-----------

lattice
+++++++

*Type:* :doc:`Lattice <qimpy.lattice.Lattice>`

Bulk lattice vectors / unit cell definition.

kmesh
+++++

*Type:* :yamltype:`list` of :yamltype:`int`, or <class 'numpy.ndarray'>

Uniform k-point mesh from which to select relevant k-points.

v
+

*Type:* :yamltype:`float`, *Default:*  0.0

Velocity specifying a linear dispersion model.
Exactly only one of v, m and dispersion must be specified.

m
+

*Type:* :yamltype:`float`, *Default:*  0.0

Effective mass specifying a quadratic dispersion model.
Exactly only one of v, m and dispersion must be specified.

mu
++

*Type:* :yamltype:`float`

Backround/reference chemical potential of initial state

T
+

*Type:* :yamltype:`float`

Backround/reference temperature of initial state

nT-below
++++++++

*Type:* :yamltype:`float`, *Default:*  5

Include states with energies starting at this many T below mu.

nT-above
++++++++

*Type:* :yamltype:`float`, *Default:*  5

Include states with energies up to this many T above mu.

scatter
+++++++

*Type:* :doc:`Scatter <qimpy.transport.material.single_band.Scatter>`, *Default:*  :yamlkey:`null`

Explicit state-dependent scattering kernel.