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reformat

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This commit is contained in:
Axel Kohlmeyer
2023-11-30 16:57:43 -05:00
parent 6c992ee511
commit 28e22862c8
1 changed files with 14 additions and 13 deletions
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27
doc/src/compute_xrd.rst
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@ -62,15 +62,16 @@ equations:
\frac{\sin(\theta)}{\lambda} &= \frac{\left\lVert\mathbf{k}\right\rVert}{2}
Here, :math:`\mathbf{k}` is the location of the reciprocal lattice node,
:math:`r_j` is the position of each atom, :math:`f_j` are atomic scattering
factors, *Lp* is the Lorentz-polarization factor, and :math:`\theta` is the
scattering angle of diffraction. The Lorentz-polarization factor can be turned
off using the optional *LP* keyword.
:math:`r_j` is the position of each atom, :math:`f_j` are atomic
scattering factors, *Lp* is the Lorentz-polarization factor, and
:math:`\theta` is the scattering angle of diffraction. The
Lorentz-polarization factor can be turned off using the optional *LP*
keyword.
Diffraction intensities are calculated on a three-dimensional mesh of
reciprocal lattice nodes. The mesh spacing is defined either (a) by the entire
simulation domain or (b) manually using selected values as
shown in the 2D diagram below.
reciprocal lattice nodes. The mesh spacing is defined either (a) by the
entire simulation domain or (b) manually using selected values as shown
in the 2D diagram below.
.. image:: img/xrd_mesh.jpg
:scale: 75%
@ -78,12 +79,12 @@ shown in the 2D diagram below.
For a mesh defined by the simulation domain, a rectilinear grid is
constructed with spacing :math:`c A^{-1}` along each reciprocal lattice
axis, where :math:`A` is a matrix containing the vectors corresponding to the
edges of the simulation cell. If one or two directions has non-periodic
boundary conditions, then the spacing in these directions is defined from the
average of the (inversed) box lengths with periodic boundary conditions.
Meshes defined by the simulation domain must contain at least one periodic
boundary.
axis, where :math:`A` is a matrix containing the vectors corresponding
to the edges of the simulation cell. If one or two directions has
non-periodic boundary conditions, then the spacing in these directions
is defined from the average of the (inversed) box lengths with periodic
boundary conditions. Meshes defined by the simulation domain must
contain at least one periodic boundary.
If the *manual* flag is included, the mesh of reciprocal lattice nodes
will be defined using the *c* values for the spacing along each