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fix typos
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trex.org
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trex.org
@ -4,8 +4,8 @@
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This page contains information about the general structure of the
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This page contains information about the general structure of the
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TREXIO library. The source code of the library can be automatically
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TREXIO library. The source code of the library can be automatically
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generated based on the contents of the ~trex.json~ file, which is
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generated based on the contents of the ~trex.json~ configuration file,
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compiled from different sections (groups) presented below.
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which itself is compiled from different sections (groups) presented below.
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For more information about the automatic generation on the source code
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For more information about the automatic generation on the source code
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or regarding possible modifications, please contact the TREXIO developers.
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or regarding possible modifications, please contact the TREXIO developers.
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@ -13,7 +13,7 @@ or regarding possible modifications, please contact the TREXIO developers.
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All quantities are saved in TREXIO file in atomic units.
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All quantities are saved in TREXIO file in atomic units.
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The dimensions of the arrays in the tables below are given in
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The dimensions of the arrays in the tables below are given in
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column-major order (as in Fortran), and the ordering of the dimensions
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column-major order (as in Fortran), and the ordering of the dimensions
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is reversed in the produced JSON configuration file as the library is
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is reversed in the produced ~trex.json~ configuration file as the library is
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written in C.
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written in C.
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In Fortran, the arrays are 1-based and in most other languages the
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In Fortran, the arrays are 1-based and in most other languages the
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@ -77,7 +77,7 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
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#+end_src
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#+end_src
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:end:
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:end:
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* Nucleus (nucleus group)i
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* Nucleus (nucleus group)
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The nuclei are considered as fixed point charges. Coordinates are
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The nuclei are considered as fixed point charges. Coordinates are
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given in Cartesian $(x,y,z)$ format.
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given in Cartesian $(x,y,z)$ format.
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