remove trailing whitespace
This commit is contained in:
@ -61,8 +61,8 @@ The summation is over the *nnn* nearest
|
||||
neighbors of the central atom.
|
||||
The angles :math:`theta` and :math:`phi` are the standard spherical polar angles
|
||||
defining the direction of the bond vector :math:`r_{ij}`.
|
||||
The phase and sign of :math:`Y_{lm}` follow the standard conventions,
|
||||
so that :math:`{\rm sign}(Y_{ll}(0,0)) = (-1)^l`.
|
||||
The phase and sign of :math:`Y_{lm}` follow the standard conventions,
|
||||
so that :math:`{\rm sign}(Y_{ll}(0,0)) = (-1)^l`.
|
||||
The second equation defines :math:`Q_l`, which is a
|
||||
rotationally invariant non-negative amplitude obtained by summing
|
||||
over all the components of degree *l*\ .
|
||||
@ -181,13 +181,13 @@ values for each atom will be added to the output array, which are real numbers.
|
||||
|
||||
If the keyword *components* is set, then the real and imaginary parts
|
||||
of each component of *normalized* :math:`\hat{Y}_{lm}` will be added to the
|
||||
output array in the following order: :math:`{\rm Re}(\hat{Y}_{-m}), {\rm Im}(\hat{Y}_{-m}),
|
||||
{\rm Re}(\hat{Y}_{-m+1}), {\rm Im}(\hat{Y}_{-m+1}), \dots , {\rm Re}(\hat{Y}_m), {\rm Im}(\hat{Y}_m)`.
|
||||
output array in the following order: :math:`{\rm Re}(\hat{Y}_{-m}), {\rm Im}(\hat{Y}_{-m}),
|
||||
{\rm Re}(\hat{Y}_{-m+1}), {\rm Im}(\hat{Y}_{-m+1}), \dots , {\rm Re}(\hat{Y}_m), {\rm Im}(\hat{Y}_m)`.
|
||||
|
||||
In summary, the per-atom array will contain *nlvalues* columns, followed by
|
||||
an additional *nlvalues* columns if *wl* is set to yes, followed by
|
||||
an additional *nlvalues* columns if *wl/hat* is set to yes, followed
|
||||
by an additional 2\*(2\* *ldegree*\ +1) columns if the *components*
|
||||
by an additional 2\*(2\* *ldegree*\ +1) columns if the *components*
|
||||
keyword is set.
|
||||
|
||||
These values can be accessed by any command that uses per-atom values
|
||||
|
||||
Reference in New Issue
Block a user