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fix outdated doc about API file names
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README.rst

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@@ -117,11 +117,11 @@ The library provides a context-aware C interface. In addition it also
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provides a Fortran and Python interfaces as thin layers on top of the C
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interface::
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Python: api/numgrid.py
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Python: numgrid/__init__.py
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\
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\ Fortran: api/numgrid.f90
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\ Fortran: numgrid/numgrid.f90
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\ /
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C interface: api/numgrid.h
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C interface: numgrid/numgrid.h
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|
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implementation
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@@ -138,19 +138,22 @@ before computing the grid for a certain atom type. Sounds cumbersome but
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is not a problem in practice. For the Python interface this is not a
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problem at all since it takes care of that.
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Compute one center at a time
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Motivation was to simplify code and to make it possible to pre-compute a
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grid for a certain atom/basis type. This also means that the code can be
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optimized and parallelized on the client side.
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Full basis set does not need to be provided
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Great simplification. All that is needed now is the steepest exponent
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and a set of smallest exponents for each angular momentum.
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Separate arrays for x, y, z, and weights
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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