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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -117,11 +117,11 @@ The library provides a context-aware C interface. In addition it also
117117provides a Fortran and Python interfaces as thin layers on top of the C
118118interface::
119119
120- Python: api/ numgrid.py
120+ Python: numgrid/__init__ .py
121121 \
122- \ Fortran: api /numgrid.f90
122+ \ Fortran: numgrid /numgrid.f90
123123 \ /
124- C interface: api /numgrid.h
124+ C interface: numgrid /numgrid.h
125125 |
126126 implementation
127127
@@ -138,19 +138,22 @@ before computing the grid for a certain atom type. Sounds cumbersome but
138138is not a problem in practice. For the Python interface this is not a
139139problem at all since it takes care of that.
140140
141+
141142Compute one center at a time
142143~~~~~~~~~~~~~~~~~~~~~~~~~~~~
143144
144145Motivation was to simplify code and to make it possible to pre-compute a
145146grid for a certain atom/basis type. This also means that the code can be
146147optimized and parallelized on the client side.
147148
149+
148150Full basis set does not need to be provided
149151~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
150152
151153Great simplification. All that is needed now is the steepest exponent
152154and a set of smallest exponents for each angular momentum.
153155
156+
154157Separate arrays for x, y, z, and weights
155158~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
156159
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