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Update of document and docstring for the method from grid address to grid point
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@ -322,3 +322,19 @@ For example, :math:`\kappa_{\lambda,{xx}}` is calculated by::
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Out[9]:
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array([ 1.02050201e+03, 1.02050201e+03, 1.02050201e+03,
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4.40486209e-15, 0.00000000e+00, -4.40486209e-15])
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How to know grid point number corresponding to grid address
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------------------------------------------------------------
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Runngin with ``--write-gamma``, hdf5 files are written out file names
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with grid point numbers such as ``kappa-m202020-g4200.hdf5``. You may
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want to know the grid point number with given grid address. This is
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done using ``get_grid_point_from_address`` as follows::
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In [1]: from phono3py.phonon3.triplets import get_grid_point_from_address
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In [2]: get_grid_point_from_address([0, 10, 10], [20, 20, 20])
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Out[2]: 4200
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Here the first argument of this method is the grid address and the
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second argument is the mesh numbers.
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@ -29,10 +29,6 @@ def get_triplets_at_q(grid_point,
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Mesh numbers
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dtype='intc'
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shape=(3,)
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mesh : array_like
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Mesh numbers
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dtype='intc'
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shape=(3,)
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point_group : array_like
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Rotation matrices in real space. Note that those in reciprocal space
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mean these matrices transposed (local terminology).
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@ -186,6 +182,26 @@ def get_grid_point_from_address_py(address, mesh):
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def get_grid_point_from_address(address, mesh):
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"""Grid point number is given by grid address.
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Parameters
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----------
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address : array_like
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Grid address.
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dtype='intc'
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shape=(3,)
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mesh : array_like
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Mesh numbers.
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dtype='intc'
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shape=(3,)
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Returns
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-------
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int
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Grid point number.
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"""
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return spg.get_grid_point_from_address(address, mesh)
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