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-<!-- 2020-11-07 Sat 15:39 -->
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 <h2>Table of Contents</h2>
 <div id="text-table-of-contents">
 <ul>
-<li><a href="#orged1b80e">1. Introduction</a>
+<li><a href="#org89c71a2">1. Introduction</a>
 <ul>
-<li><a href="#orgc5f5f54">1.1. Language used</a></li>
-<li><a href="#orgf1f9d8b">1.2. Source code editing</a></li>
-<li><a href="#orgd249858">1.3. Writing in Fortran</a></li>
-<li><a href="#orgfa74fc9">1.4. Coding style</a></li>
-<li><a href="#org5e1def8">1.5. Design of the library</a>
+<li><a href="#org6e9c835">1.1. Language used</a></li>
+<li><a href="#org6f39aba">1.2. Source code editing</a></li>
+<li><a href="#org2667da8">1.3. Writing in Fortran</a></li>
+<li><a href="#org597f661">1.4. Coding style</a></li>
+<li><a href="#org0cbf283">1.5. Design of the library</a>
 <ul>
-<li><a href="#org3777fc4">1.5.1. Naming conventions</a></li>
-<li><a href="#org6bd872f">1.5.2. Application programming interface</a></li>
-<li><a href="#orgcb65ad1">1.5.3. Global state</a></li>
-<li><a href="#org49d764a">1.5.4. Low-level functions</a></li>
-<li><a href="#orgf4c08d7">1.5.5. High-level functions</a></li>
-<li><a href="#orge3dd32a">1.5.6. Numerical precision</a></li>
+<li><a href="#org16ac05f">1.5.1. Naming conventions</a></li>
+<li><a href="#orgb570e71">1.5.2. Application programming interface</a></li>
+<li><a href="#orgd292387">1.5.3. Global state</a></li>
+<li><a href="#org094a350">1.5.4. Low-level functions</a></li>
+<li><a href="#orgf44107e">1.5.5. High-level functions</a></li>
+<li><a href="#orgfd77ed2">1.5.6. Numerical precision</a></li>
 </ul>
 </li>
-<li><a href="#orgd3a26c4">1.6. Algorithms</a></li>
-<li><a href="#orgb053292">1.7. Rules for the API</a></li>
+<li><a href="#org3386078">1.6. Algorithms</a></li>
+<li><a href="#orge9087b6">1.7. Rules for the API</a></li>
 </ul>
 </li>
-<li><a href="#org96f93c2">2. Documentation</a>
+<li><a href="#org10ec344">2. Documentation</a>
 <ul>
-<li><a href="#org7294e08">2.1. <code>qmckl.h</code> header file</a>
+<li><a href="#org483186d">2.1. <code>qmckl.h</code> header file</a>
 <ul>
-<li><a href="#orgc0521a8">2.1.1. Constants</a></li>
+<li><a href="#org5d4abbc">2.1.1. Constants</a></li>
 </ul>
 </li>
-<li><a href="#org06a8a62">2.2. Memory management</a>
+<li><a href="#orgb572fee">2.2. Memory management</a>
 <ul>
-<li><a href="#org930901b">2.2.1. <code>qmckl_malloc</code></a></li>
-<li><a href="#org044361e">2.2.2. <code>qmckl_free</code></a></li>
+<li><a href="#org185dbb5">2.2.1. <code>qmckl_malloc</code></a></li>
+<li><a href="#org91b32fc">2.2.2. <code>qmckl_free</code></a></li>
 </ul>
 </li>
-<li><a href="#orgb11c805">2.3. Context</a>
+<li><a href="#org3daf581">2.3. Context</a>
 <ul>
-<li><a href="#orgf6b41fe">2.3.1. Context</a></li>
-<li><a href="#orgcb8ea27">2.3.2. Precision</a></li>
-<li><a href="#org61fd909">2.3.3. Info about the molecular system</a></li>
+<li><a href="#org1a467cc">2.3.1. Context</a></li>
+<li><a href="#org5afad9e">2.3.2. Basis set</a></li>
+<li><a href="#org2afd298">2.3.3. Precision</a></li>
 </ul>
 </li>
-<li><a href="#org94687d0">2.4. Computation of distances</a>
+<li><a href="#org53ec5d1">2.4. Computation of distances</a>
 <ul>
-<li><a href="#org1fc9cb1">2.4.1. Squared distance</a></li>
+<li><a href="#org68cc2f9">2.4.1. Squared distance</a></li>
 </ul>
 </li>
-<li><a href="#orga8556a8">2.5. Atomic Orbitals</a>
+<li><a href="#org7b755f0">2.5. Atomic Orbitals</a>
 <ul>
-<li><a href="#org8210c62">2.5.1. Polynomials</a></li>
-<li><a href="#org73a935f">2.5.2. Gaussian basis functions</a></li>
-<li><a href="#org1f32bd8">2.5.3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
+<li><a href="#org82aef4e">2.5.1. Polynomials</a></li>
+<li><a href="#org12de930">2.5.2. Gaussian basis functions</a></li>
+<li><a href="#org8775363">2.5.3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
 </ul>
 </li>
 </ul>
 </li>
-<li><a href="#org4b4eb6b">3. Acknowledgments</a></li>
+<li><a href="#org990ca0a">3. Acknowledgments</a></li>
 </ul>
 </div>
 </div>
 
-<div id="outline-container-orged1b80e" class="outline-2">
-<h2 id="orged1b80e"><span class="section-number-2">1</span> Introduction</h2>
+<div id="outline-container-org89c71a2" class="outline-2">
+<h2 id="org89c71a2"><span class="section-number-2">1</span> Introduction</h2>
 <div class="outline-text-2" id="text-1">
 <p>
-The ultimate goal of QMCkl is to provide a high-performance
-implementation of the main kernels of QMC. In this particular
-repository, we focus on the definition of the API and the tests,
-and on a <i>pedagogical</i> presentation of the algorithms.  We expect the
-HPC experts to use this repository as a reference for re-writing
+The  ultimate  goal  of  QMCkl  is  to  provide  a  high-performance
+implementation  of  the main  kernels  of  QMC. In  this  particular
+repository, we focus on the definition of the API and the tests, and
+on a  <i>pedagogical</i> presentation of  the algorithms.  We  expect the
+HPC experts  to use  this repository as  a reference  for re-writing
 optimized libraries.
 </p>
 
 <p>
-Literate programming is particularly adapted in this context.
-Source files are written in <a href="https://karl-voit.at/2017/09/23/orgmode-as-markup-only/">org-mode</a> format, to provide useful
+Literate  programming  is  particularly  adapted  in  this  context.
+Source  files are  written  in <a href="https://karl-voit.at/2017/09/23/orgmode-as-markup-only/">org-mode</a>  format,  to provide  useful
 comments and LaTex formulas close to the code. There exists multiple
-possibilities to convert org-mode files into different formats such as
-HTML or pdf.
-For a tutorial on literate programming with org-mode, follow
-<a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
+possibilities to convert org-mode  files into different formats such
+as  HTML  or pdf.   For  a  tutorial  on literate  programming  with
+org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
 </p>
 
 <p>
-The code is extracted from the org files using Emacs as a command-line
-tool in the <code>Makefile</code>, and then the produced files are compiled.
+The  code  is  extracted  from  the  org  files  using  Emacs  as  a
+command-line tool in the <code>Makefile</code>, and then the produced files are
+compiled.
 </p>
 </div>
 
-<div id="outline-container-orgc5f5f54" class="outline-3">
-<h3 id="orgc5f5f54"><span class="section-number-3">1.1</span> Language used</h3>
+<div id="outline-container-org6e9c835" class="outline-3">
+<h3 id="org6e9c835"><span class="section-number-3">1.1</span> Language used</h3>
 <div class="outline-text-3" id="text-1-1">
 <p>
-Fortran is one of the most common languages used by the community,
-and is simple enough to make the algorithms readable. Hence we
-propose in this pedagogical implementation of QMCkl to use Fortran
-to express the algorithms. For specific internal functions where
+Fortran is one of the most  common languages used by the community,
+and  is simple  enough to  make the  algorithms readable.  Hence we
+propose in this pedagogical implementation  of QMCkl to use Fortran
+to express  the algorithms.  For specific internal  functions where
 the C language is more natural, C is used.
 </p>
 
 <p>
-As Fortran modules generate compiler-dependent files, the use of
+As Fortran  modules generate  compiler-dependent files, the  use of
 modules is restricted to the internal use of the library, otherwise
 the compliance with C is violated.
 </p>
 
 <p>
-The external dependencies should be kept as small as possible, so
-external libraries should be used <i>only</i> if their used is strongly
+The external dependencies  should be kept as small  as possible, so
+external libraries should be used  <i>only</i> if their used is strongly
 justified.
 </p>
 </div>
 </div>
 
-<div id="outline-container-orgf1f9d8b" class="outline-3">
-<h3 id="orgf1f9d8b"><span class="section-number-3">1.2</span> Source code editing</h3>
+<div id="outline-container-org6f39aba" class="outline-3">
+<h3 id="org6f39aba"><span class="section-number-3">1.2</span> Source code editing</h3>
 <div class="outline-text-3" id="text-1-2">
 <p>
-Any text editor can be used to edit org-mode files. For a better
-user experience Emacs is recommended.
-For users hating Emacs, it is good to know that Emacs can behave
-like Vim when switched into ``Evil'' mode. There also exists
-<a href="https://www.spacemacs.org">Spacemacs</a> which helps the transition for Vim users.
+Any text  editor can be used  to edit org-mode files.  For a better
+user experience Emacs  is recommended.  For users  hating Emacs, it
+is good to  know that Emacs can behave like  Vim when switched into
+``Evil''  mode.  There  also   exists  <a href="https://www.spacemacs.org">Spacemacs</a>  which  helps  the
+transition for Vim users.
 </p>
 
 <p>
-For users with a preference for Jupyter notebooks, the following
+For users  with a preference  for Jupyter notebooks,  the following
 script can convert jupyter notebooks to org-mode files:
 </p>
 
@@ -409,36 +409,37 @@ And pandoc can convert multiple markdown formats into org-mode.
 </div>
 </div>
 
-<div id="outline-container-orgd249858" class="outline-3">
-<h3 id="orgd249858"><span class="section-number-3">1.3</span> Writing in Fortran</h3>
+<div id="outline-container-org2667da8" class="outline-3">
+<h3 id="org2667da8"><span class="section-number-3">1.3</span> Writing in Fortran</h3>
 <div class="outline-text-3" id="text-1-3">
 <p>
-The Fortran source files should provide a C interface using
-<code>iso_c_binding</code>. The name of the Fortran source files should end
-with <code>_f.f90</code> to be properly handled by the Makefile.
-The names of the functions defined in fortran should be the same as
-those exposed in the API suffixed by <code>_f</code>.
-Fortran interface files should also be written in a file with a
-<code>.fh</code> extension.
+The  Fortran  source  files  should provide  a  C  interface  using
+<code>iso_c_binding</code>. The  name of the  Fortran source files  should end
+with <code>_f.f90</code> to be properly handled by the Makefile.  The names of
+the  functions defined  in  fortran  should be  the  same as  those
+exposed  in the  API  suffixed by  <code>_f</code>.   Fortran interface  files
+should also be written in the <code>qmckl_f.f90</code> file.
 </p>
 
 <p>
 For more guidelines on using Fortran to generate a C interface, see
-<a href="http://fortranwiki.org/fortran/show/Generating+C+Interfaces">this link</a>
+<a href="http://fortranwiki.org/fortran/show/Generating+C+Interfaces">this link</a>.
 </p>
 </div>
 </div>
 
-<div id="outline-container-orgfa74fc9" class="outline-3">
-<h3 id="orgfa74fc9"><span class="section-number-3">1.4</span> Coding style</h3>
+<div id="outline-container-org597f661" class="outline-3">
+<h3 id="org597f661"><span class="section-number-3">1.4</span> Coding style</h3>
 <div class="outline-text-3" id="text-1-4">
 <p>
-To improve readability, we maintain a consistent coding style in the library.
+To improve  readability, we maintain  a consistent coding  style in
+the library.
 </p>
 
 <ul class="org-ul">
 <li>For C source files, we will use <span class="underline"><span class="underline">(decide on a coding style)</span></span></li>
-<li>For Fortran source files, we will use <span class="underline"><span class="underline">(decide on a coding style)</span></span></li>
+<li>For  Fortran source  files, we  will  use <span class="underline"><span class="underline">(decide  on a  coding
+style)</span></span></li>
 </ul>
 
 <p>
@@ -447,8 +448,8 @@ Coding style can be automatically checked with <a href="https://clang.llvm.org/d
 </div>
 </div>
 
-<div id="outline-container-org5e1def8" class="outline-3">
-<h3 id="org5e1def8"><span class="section-number-3">1.5</span> Design of the library</h3>
+<div id="outline-container-org0cbf283" class="outline-3">
+<h3 id="org0cbf283"><span class="section-number-3">1.5</span> Design of the library</h3>
 <div class="outline-text-3" id="text-1-5">
 <p>
 The proposed API should allow the library to:
@@ -459,22 +460,22 @@ The proposed API should allow the library to:
 </ul>
 
 <p>
-We chose a multi-layered design with low-level and high-level
+We  chose  a multi-layered  design  with  low-level and  high-level
 functions (see below).
 </p>
 </div>
 
-<div id="outline-container-org3777fc4" class="outline-4">
-<h4 id="org3777fc4"><span class="section-number-4">1.5.1</span> Naming conventions</h4>
+<div id="outline-container-org16ac05f" class="outline-4">
+<h4 id="org16ac05f"><span class="section-number-4">1.5.1</span> Naming conventions</h4>
 <div class="outline-text-4" id="text-1-5-1">
 <p>
 Use <code>qmckl_</code> as a prefix for all exported functions and variables.
-All exported header files should have a filename with the prefix
+All exported header  files should have a filename  with the prefix
 <code>qmckl_</code>.
 </p>
 
 <p>
-If the name of the org-mode file is <code>xxx.org</code>, the name of the
+If the  name of the  org-mode file is  <code>xxx.org</code>, the name  of the
 produced C files should be <code>xxx.c</code> and <code>xxx.h</code> and the name of the
 produced Fortran files should be <code>xxx.f90</code>
 </p>
@@ -482,26 +483,31 @@ produced Fortran files should be <code>xxx.f90</code>
 <p>
 Arrays are in uppercase and scalars are in lowercase.
 </p>
+
+<p>
+In the  names of  the variables and  functions, only  the singular
+form is allowed.
+</p>
 </div>
 </div>
 
-<div id="outline-container-org6bd872f" class="outline-4">
-<h4 id="org6bd872f"><span class="section-number-4">1.5.2</span> Application programming interface</h4>
+<div id="outline-container-orgb570e71" class="outline-4">
+<h4 id="orgb570e71"><span class="section-number-4">1.5.2</span> Application programming interface</h4>
 <div class="outline-text-4" id="text-1-5-2">
 <p>
-The application programming interface (API) is designed to be
-compatible with the C programming language (not C++), to ensure
-that the library will be easily usable in any language.
-This implies that only the following data types are allowed in the API:
+The  application programming  interface  (API) is  designed to  be
+compatible with  the C programming  language (not C++),  to ensure
+that the  library will be  easily usable in <i>any</i>  language.  This
+implies that only the following data types are allowed in the API:
 </p>
 
 <ul class="org-ul">
 <li>32-bit and 64-bit floats and arrays (<code>real</code> and <code>double</code>)</li>
 <li>32-bit and 64-bit integers and arrays (<code>int32_t</code> and <code>int64_t</code>)</li>
-<li>Pointers should be represented as 64-bit integers (even on
+<li>Pointers  should  be represented  as  64-bit  integers (even  on
 32-bit architectures)</li>
-<li>ASCII strings are represented as a pointers to a character arrays
-and terminated by a zero character (C convention).</li>
+<li>ASCII  strings are  represented  as a  pointers  to a  character
+arrays and terminated by a zero character (C convention).</li>
 </ul>
 
 <p>
@@ -509,107 +515,106 @@ Complex numbers can be represented by an array of 2 floats.
 </p>
 
 <p>
-To facilitate the use in other languages than C, we provide some
+To facilitate the  use in other languages than C,  we provide some
 bindings in other languages in other repositories.
 </p>
 </div>
 </div>
 
-<div id="outline-container-orgcb65ad1" class="outline-4">
-<h4 id="orgcb65ad1"><span class="section-number-4">1.5.3</span> Global state</h4>
+<div id="outline-container-orgd292387" class="outline-4">
+<h4 id="orgd292387"><span class="section-number-4">1.5.3</span> Global state</h4>
 <div class="outline-text-4" id="text-1-5-3">
 <p>
-Global variables should be avoided in the library, because it is
-possible that one single program needs to use multiple instances of
-the library. To solve this problem we propose to use a pointer to a
-<code>context</code> variable, built by the library with the
+Global variables should  be avoided in the library,  because it is
+possible that one  single program needs to  use multiple instances
+of the library. To solve this  problem we propose to use a pointer
+to  a   <code>context</code>  variable,  built   by  the  library   with  the
 <code>qmckl_context_create</code> function. The <code>context</code> contains the global
-state of the library, and is used as the first argument of many
+state of  the library, and is  used as the first  argument of many
 QMCkl functions.
 </p>
 
 <p>
-Modifying the state is done by setters and getters, prefixed
-by <code>qmckl_context_set_</code> an <code>qmckl_context_get_</code>.
-When a context variable is modified by a setter, a copy of the old
-data structure is made and updated, and the pointer to the new data
-structure is returned, such that the old contexts can still be
-accessed.
-It is also possible to modify the state in an impure fashion, using
-the <code>qmckl_context_update_</code> functions.
-The context and its old versions can be destroyed with
-<code>qmckl_context_destroy</code>.
+The internal structure of the context  is not specified, to give a
+maximum of  freedom to  the different  implementations.  Modifying
+the  state   is  done   by  setters   and  getters,   prefixed  by
+<code>qmckl_context_set_</code>  an  <code>qmckl_context_get_</code>.   When  a  context
+variable is modified by a setter, a copy of the old data structure
+is made and updated, and the  pointer to the new data structure is
+returned, such that the old contexts can still be accessed.  It is
+also possible to modify the state  in an impure fashion, using the
+<code>qmckl_context_update_</code>  functions.   The   context  and  its  old
+versions can be destroyed with <code>qmckl_context_destroy</code>.
 </p>
 </div>
 </div>
 
-<div id="outline-container-org49d764a" class="outline-4">
-<h4 id="org49d764a"><span class="section-number-4">1.5.4</span> Low-level functions</h4>
+<div id="outline-container-org094a350" class="outline-4">
+<h4 id="org094a350"><span class="section-number-4">1.5.4</span> Low-level functions</h4>
 <div class="outline-text-4" id="text-1-5-4">
 <p>
-Low-level functions are very simple functions which are leaves of the
-function call tree (they don't call any other QMCkl function).
+Low-level functions are very simple  functions which are leaves of
+the function call tree (they don't call any other QMCkl function).
 </p>
 
 <p>
-This functions are <i>pure</i>, and unaware of the QMCkl <code>context</code>. They are
-not allowed to allocate/deallocate memory, and if they need
-temporary memory it should be provided in input.
+These  functions   are   <i>pure</i>,   and  unaware   of   the   QMCkl
+<code>context</code>. They are not allowed to allocate/deallocate memory, and
+if they need temporary memory it should be provided in input.
 </p>
 </div>
 </div>
 
-<div id="outline-container-orgf4c08d7" class="outline-4">
-<h4 id="orgf4c08d7"><span class="section-number-4">1.5.5</span> High-level functions</h4>
+<div id="outline-container-orgf44107e" class="outline-4">
+<h4 id="orgf44107e"><span class="section-number-4">1.5.5</span> High-level functions</h4>
 <div class="outline-text-4" id="text-1-5-5">
 <p>
-High-level functions are at the top of the function call tree.
-They are able to choose which lower-level function to call
+High-level functions  are at  the top of  the function  call tree.
+They  are  able  to  choose which  lower-level  function  to  call
 depending on the required precision, and do the corresponding type
-conversions.
-These functions are also responsible for allocating temporary
-storage, to simplify the use of accelerators.
+conversions.  These functions are  also responsible for allocating
+temporary storage, to simplify the use of accelerators.
 </p>
 
 <p>
-The high-level functions should be pure, unless the introduction of
-non-purity is justified. All the side effects should be made in the
-<code>context</code> variable.
+The high-level  functions should be pure,  unless the introduction
+of non-purity is justified. All the side effects should be made in
+the <code>context</code> variable.
 </p>
 </div>
 </div>
 
-<div id="outline-container-orge3dd32a" class="outline-4">
-<h4 id="orge3dd32a"><span class="section-number-4">1.5.6</span> Numerical precision</h4>
+<div id="outline-container-orgfd77ed2" class="outline-4">
+<h4 id="orgfd77ed2"><span class="section-number-4">1.5.6</span> Numerical precision</h4>
 <div class="outline-text-4" id="text-1-5-6">
 <p>
-The number of bits of precision required for a function should be
-given as an input of low-level computational functions. This input will
-be used to define the values of the different thresholds that might
-be used to avoid computing unnecessary noise.
-High-level functions will use the precision specified in the
-<code>context</code> variable.
+The number of bits of precision  required for a function should be
+given as an input of low-level computational functions. This input
+will be used to define the values of the different thresholds that
+might be  used to  avoid computing unnecessary  noise.  High-level
+functions  will  use  the  precision specified  in  the  <code>context</code>
+variable.
 </p>
 </div>
 </div>
 </div>
 
-<div id="outline-container-orgd3a26c4" class="outline-3">
-<h3 id="orgd3a26c4"><span class="section-number-3">1.6</span> Algorithms</h3>
+<div id="outline-container-org3386078" class="outline-3">
+<h3 id="org3386078"><span class="section-number-3">1.6</span> Algorithms</h3>
 <div class="outline-text-3" id="text-1-6">
 <p>
-Reducing the scaling of an algorithm usually implies also reducing
-its arithmetic complexity (number of flops per byte). Therefore,
-for small sizes \(\mathcal{O}(N^3)\) and \(\mathcal{O}(N^2)\) algorithms
-are better adapted than linear scaling algorithms.
-As QMCkl is a general purpose library, multiple algorithms should
-be implemented adapted to different problem sizes.
+Reducing the scaling of an  algorithm usually implies also reducing
+its arithmetic  complexity (number  of flops per  byte). Therefore,
+for  small  sizes   \(\mathcal{O}(N^3)\)  and  \(\mathcal{O}(N^2)\)
+algorithms are  better adapted than linear  scaling algorithms.  As
+QMCkl is a  general purpose library, multiple  algorithms should be
+implemented adapted to different problem sizes.
 </p>
 </div>
 </div>
 
-<div id="outline-container-orgb053292" class="outline-3">
-<h3 id="orgb053292"><span class="section-number-3">1.7</span> Rules for the API</h3>
+<div id="outline-container-orge9087b6" class="outline-3">
+<h3 id="orge9087b6"><span class="section-number-3">1.7</span> Rules for the API</h3>
 <div class="outline-text-3" id="text-1-7">
 <ul class="org-ul">
 <li><code>stdint</code> should be used for integers (<code>int32_t</code>, <code>int64_t</code>)</li>
@@ -621,12 +626,12 @@ be implemented adapted to different problem sizes.
 </div>
 </div>
 
-<div id="outline-container-org96f93c2" class="outline-2">
-<h2 id="org96f93c2"><span class="section-number-2">2</span> Documentation</h2>
+<div id="outline-container-org10ec344" class="outline-2">
+<h2 id="org10ec344"><span class="section-number-2">2</span> Documentation</h2>
 <div class="outline-text-2" id="text-2">
 </div>
-<div id="outline-container-org7294e08" class="outline-3">
-<h3 id="org7294e08"><span class="section-number-3">2.1</span> <code>qmckl.h</code> header file</h3>
+<div id="outline-container-org483186d" class="outline-3">
+<h3 id="org483186d"><span class="section-number-3">2.1</span> <code>qmckl.h</code> header file</h3>
 <div class="outline-text-3" id="text-2-1">
 <p>
 This file produces the <code>qmckl.h</code> header file, which is to be included
@@ -638,12 +643,12 @@ We also create here the <code>qmckl_f.f90</code> which is the Fortran interface
 </p>
 </div>
 
-<div id="outline-container-orgc0521a8" class="outline-4">
-<h4 id="orgc0521a8"><span class="section-number-4">2.1.1</span> Constants</h4>
+<div id="outline-container-org5d4abbc" class="outline-4">
+<h4 id="org5d4abbc"><span class="section-number-4">2.1.1</span> Constants</h4>
 <div class="outline-text-4" id="text-2-1-1">
 </div>
 <ol class="org-ol">
-<li><a id="org8ec39ca"></a>Success/failure<br />
+<li><a id="orgc94d633"></a>Success/failure<br />
 <div class="outline-text-5" id="text-2-1-1-1">
 <p>
 These are the codes returned by the functions to indicate success
@@ -668,7 +673,7 @@ or failure. All such functions should have as a return type <code>qmckl_exit_cod
 </div>
 </li>
 
-<li><a id="org9028aa8"></a>Precision-related constants<br />
+<li><a id="org2dc37c9"></a>Precision-related constants<br />
 <div class="outline-text-5" id="text-2-1-1-2">
 <p>
 Controlling numerical precision enables optimizations. Here, the
@@ -692,8 +697,8 @@ range are defined.
 </ol>
 </div>
 </div>
-<div id="outline-container-org06a8a62" class="outline-3">
-<h3 id="org06a8a62"><span class="section-number-3">2.2</span> Memory management</h3>
+<div id="outline-container-orgb572fee" class="outline-3">
+<h3 id="orgb572fee"><span class="section-number-3">2.2</span> Memory management</h3>
 <div class="outline-text-3" id="text-2-2">
 <p>
 We override the allocation functions to enable the possibility of
@@ -709,8 +714,8 @@ optimized libraries to fine-tune the memory allocation.
 </ul>
 </div>
 
-<div id="outline-container-org930901b" class="outline-4">
-<h4 id="org930901b"><span class="section-number-4">2.2.1</span> <code>qmckl_malloc</code></h4>
+<div id="outline-container-org185dbb5" class="outline-4">
+<h4 id="org185dbb5"><span class="section-number-4">2.2.1</span> <code>qmckl_malloc</code></h4>
 <div class="outline-text-4" id="text-2-2-1">
 <p>
 Memory allocation function, letting the library choose how the
@@ -735,7 +740,7 @@ memory will be allocated, and a pointer is returned to the user.
 </div>
 
 <ol class="org-ol">
-<li><a id="orgbbe08c6"></a>Source<br />
+<li><a id="org53d05e5"></a>Source<br />
 <div class="outline-text-5" id="text-2-2-1-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">void</span>* <span style="color: #0000ff;">qmckl_malloc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">ctx</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span>) {
@@ -753,8 +758,8 @@ memory will be allocated, and a pointer is returned to the user.
 </ol>
 </div>
 
-<div id="outline-container-org044361e" class="outline-4">
-<h4 id="org044361e"><span class="section-number-4">2.2.2</span> <code>qmckl_free</code></h4>
+<div id="outline-container-org91b32fc" class="outline-4">
+<h4 id="org91b32fc"><span class="section-number-4">2.2.2</span> <code>qmckl_free</code></h4>
 <div class="outline-text-4" id="text-2-2-2">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">void</span> *<span style="color: #a0522d;">ptr</span>);
@@ -772,7 +777,7 @@ memory will be allocated, and a pointer is returned to the user.
 </div>
 </div>
 <ol class="org-ol">
-<li><a id="org40bb230"></a>Source<br />
+<li><a id="org2c1c015"></a>Source<br />
 <div class="outline-text-5" id="text-2-2-2-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">void</span> *<span style="color: #a0522d;">ptr</span>) {
@@ -785,12 +790,12 @@ memory will be allocated, and a pointer is returned to the user.
 </ol>
 </div>
 </div>
-<div id="outline-container-orgb11c805" class="outline-3">
-<h3 id="orgb11c805"><span class="section-number-3">2.3</span> Context</h3>
+<div id="outline-container-org3daf581" class="outline-3">
+<h3 id="org3daf581"><span class="section-number-3">2.3</span> Context</h3>
 <div class="outline-text-3" id="text-2-3">
 <p>
-This file is written in C because it is more natural to express the context in
-C than in Fortran.
+This file is written in C because it is more natural to express the
+context in C than in Fortran.
 </p>
 
 <p>
@@ -802,13 +807,13 @@ C than in Fortran.
 </ul>
 </div>
 
-<div id="outline-container-orgf6b41fe" class="outline-4">
-<h4 id="orgf6b41fe"><span class="section-number-4">2.3.1</span> Context</h4>
+<div id="outline-container-org1a467cc" class="outline-4">
+<h4 id="org1a467cc"><span class="section-number-4">2.3.1</span> Context</h4>
 <div class="outline-text-4" id="text-2-3-1">
 <p>
 The context variable is a handle for the state of the library, and
-is stored in the following data structure, which can't be seen
-outside of the library. To simplify compatibility with other
+is stored  in the  following data structure,  which can't  be seen
+outside  of  the library.  To  simplify  compatibility with  other
 languages, the pointer to the internal data structure is converted
 into a 64-bit signed integer, defined in the <code>qmckl_context</code> type.
 A value of 0 for the context is equivalent to a <code>NULL</code> pointer.
@@ -821,19 +826,56 @@ A value of 0 for the context is equivalent to a <code>NULL</code> pointer.
 </div>
 
 <ol class="org-ol">
-<li><a id="org3303232"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-1-0-1">
+<li><a id="orgd332529"></a>Basis set data structure<br />
+<div class="outline-text-5" id="text-2-3-1-1">
 <p>
-The tag is used internally to check if the memory domain pointed by
-a pointer is a valid context.
+Data  structure for  the info  related to  the atomic  orbitals
+basis set.
+</p>
+
+<div class="org-src-container">
+<pre class="src src-C"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
+
+  <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">shell_num</span>;      
+  <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">prim_num</span>;      
+  <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">shell_center</span>;  
+  <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">shell_ang_mom</span>; 
+  <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">shell_factor</span>;  
+  <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">exponent</span>    ;  
+  <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">coefficient</span> ;  
+  <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">shell_prim_num</span>;
+  <span style="color: #228b22;">char</span>      <span style="color: #a0522d;">type</span>;          
+
+} <span style="color: #228b22;">qmckl_ao_basis_struct</span>;
+</pre>
+</div>
+</div>
+</li>
+
+<li><a id="org93e8fb2"></a>Source<br />
+<div class="outline-text-5" id="text-2-3-1-2">
+<p>
+The tag is used internally to check if the memory domain pointed
+by a pointer is a valid context.
 </p>
 
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> {
+
   <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> * <span style="color: #a0522d;">prev</span>;
+
+  /* <span style="color: #b22222;">Molecular system </span>*/
+  //  <span style="color: #b22222;">struct qmckl_nucleus_struct     * nucleus;  </span>
+  //  <span style="color: #b22222;">struct qmckl_electron_struct    * electron;</span>
+  <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span>      * <span style="color: #a0522d;">ao_basis</span>;
+  //  <span style="color: #b22222;">struct qmckl_mo_struct          * mo;</span>
+  //  <span style="color: #b22222;">struct qmckl_determinant_struct * det;</span>
+
+  /* <span style="color: #b22222;">Numerical precision </span>*/
   <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">tag</span>;
   <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">precision</span>;
   <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">range</span>;
+
 } <span style="color: #228b22;">qmckl_context_struct</span>;
 
 <span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">VALID_TAG</span>   0xBEEFFACE
@@ -842,13 +884,13 @@ a pointer is a valid context.
 </div>
 </div>
 </li>
-</ol>
 
-<li><a id="org2038af8"></a><code>qmckl_context_check</code><br />
-<div class="outline-text-5" id="text-2-3-1-1">
+<li><a id="orgd0442c8"></a><code>qmckl_context_check</code><br />
+<div class="outline-text-5" id="text-2-3-1-3">
 <p>
-Checks if the domain pointed by the pointer is a valid context.
-Returns the input <code>qmckl_context</code> if the context is valid, 0 otherwise.
+Checks if the  domain pointed by the pointer is  a valid context.
+Returns  the input  <code>qmckl_context</code> if  the context  is valid,  0
+otherwise.
 </p>
 
 <div class="org-src-container">
@@ -858,8 +900,8 @@ Returns the input <code>qmckl_context</code> if the context is valid, 0 otherwis
 </div>
 
 <ol class="org-ol">
-<li><a id="org860a3df"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-1-1-1">
+<li><a id="org82558a9"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-1-3-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_check</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
 
@@ -878,8 +920,8 @@ Returns the input <code>qmckl_context</code> if the context is valid, 0 otherwis
 </ol>
 </li>
 
-<li><a id="orgab4b734"></a><code>qmckl_context_create</code><br />
-<div class="outline-text-5" id="text-2-3-1-2">
+<li><a id="orgde0c58f"></a><code>qmckl_context_create</code><br />
+<div class="outline-text-5" id="text-2-3-1-4">
 <p>
 To create a new context, use <code>qmckl_context_create()</code>.
 </p>
@@ -897,8 +939,8 @@ Returns 0 upon failure to allocate the internal data structure
 </div>
 
 <ol class="org-ol">
-<li><a id="orgc4548e9"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-1-2-1">
+<li><a id="orgb50672e"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-1-4-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_create</span>() {
 
@@ -909,6 +951,7 @@ Returns 0 upon failure to allocate the internal data structure
   }
 
   context-&gt;prev      = <span style="color: #008b8b;">NULL</span>;
+  context-&gt;ao_basis  = <span style="color: #008b8b;">NULL</span>;
   context-&gt;precision = QMCKL_DEFAULT_PRECISION;
   context-&gt;range     = QMCKL_DEFAULT_RANGE;
   context-&gt;tag       = VALID_TAG;
@@ -920,8 +963,8 @@ Returns 0 upon failure to allocate the internal data structure
 </div>
 </li>
 
-<li><a id="org023392e"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-1-2-2">
+<li><a id="orgca8ece2"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-1-4-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_create</span>() <span style="color: #a020f0;">bind</span>(C)
@@ -935,8 +978,8 @@ Returns 0 upon failure to allocate the internal data structure
 </ol>
 </li>
 
-<li><a id="org170106b"></a><code>qmckl_context_copy</code><br />
-<div class="outline-text-5" id="text-2-3-1-3">
+<li><a id="org036f472"></a><code>qmckl_context_copy</code><br />
+<div class="outline-text-5" id="text-2-3-1-5">
 <p>
 This function makes a shallow copy of the current context.
 </p>
@@ -956,8 +999,8 @@ for the new context
 </div>
 
 <ol class="org-ol">
-<li><a id="org3e53e1f"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-1-3-1">
+<li><a id="org06a748e"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-1-5-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_copy</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
 
@@ -976,6 +1019,7 @@ for the new context
   }
 
   new_context-&gt;prev      = old_context;
+  new_context-&gt;ao_basis  = old_context-&gt;ao_basis;
   new_context-&gt;precision = old_context-&gt;precision;
   new_context-&gt;range     = old_context-&gt;range;
   new_context-&gt;tag       = VALID_TAG;
@@ -988,8 +1032,8 @@ for the new context
 </div>
 </li>
 
-<li><a id="org2c962e4"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-1-3-2">
+<li><a id="orgd72da30"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-1-5-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_copy</span>(context) <span style="color: #a020f0;">bind</span>(C)
@@ -1004,8 +1048,8 @@ for the new context
 </ol>
 </li>
 
-<li><a id="orga50f899"></a><code>qmckl_context_previous</code><br />
-<div class="outline-text-5" id="text-2-3-1-4">
+<li><a id="org3f5f105"></a><code>qmckl_context_previous</code><br />
+<div class="outline-text-5" id="text-2-3-1-6">
 <p>
 Returns the previous context
 </p>
@@ -1024,8 +1068,8 @@ Returns 0 for the 0-valued context
 </div>
 
 <ol class="org-ol">
-<li><a id="orgf8d8f17"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-1-4-1">
+<li><a id="org8fed5b9"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-1-6-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_previous</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
 
@@ -1042,8 +1086,8 @@ Returns 0 for the 0-valued context
 </div>
 </li>
 
-<li><a id="orga64647c"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-1-4-2">
+<li><a id="org307cbe1"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-1-6-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_previous</span>(context) <span style="color: #a020f0;">bind</span>(C)
@@ -1058,8 +1102,8 @@ Returns 0 for the 0-valued context
 </ol>
 </li>
 
-<li><a id="org2daf3f6"></a><code>qmckl_context_destroy</code><br />
-<div class="outline-text-5" id="text-2-3-1-5">
+<li><a id="org2472e72"></a><code>qmckl_context_destroy</code><br />
+<div class="outline-text-5" id="text-2-3-1-7">
 <p>
 Destroys the current context, leaving the ancestors untouched.
 </p>
@@ -1067,20 +1111,18 @@ Destroys the current context, leaving the ancestors untouched.
 <li>Succeeds if the current context is properly destroyed</li>
 <li>Fails otherwise</li>
 <li>Fails if the 0-valued context is given in argument</li>
-<li><p>
-Fails if the the pointer is not a valid context
-</p>
+<li>Fails if the the pointer is not a valid context</li>
+</ul>
 
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_destroy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
 </pre>
-</div></li>
-</ul>
+</div>
 </div>
 
 <ol class="org-ol">
-<li><a id="orge773e63"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-1-5-1">
+<li><a id="org69b84f6"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-1-7-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_destroy</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
 
@@ -1099,8 +1141,8 @@ Fails if the the pointer is not a valid context
 </div>
 </li>
 
-<li><a id="org855b3e8"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-1-5-2">
+<li><a id="org613278e"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-1-7-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_destroy</span>(context) <span style="color: #a020f0;">bind</span>(C)
@@ -1117,26 +1159,445 @@ Fails if the the pointer is not a valid context
 </ol>
 </div>
 
-
-<div id="outline-container-orgcb8ea27" class="outline-4">
-<h4 id="orgcb8ea27"><span class="section-number-4">2.3.2</span> Precision</h4>
+<div id="outline-container-org5afad9e" class="outline-4">
+<h4 id="org5afad9e"><span class="section-number-4">2.3.2</span> Basis set</h4>
 <div class="outline-text-4" id="text-2-3-2">
 <p>
-The following functions set and get the expected required precision
-and range. <code>precision</code> should be an integer between 2 and 53, and
-<code>range</code> should be an integer between 2 and 11.
+For H<sub>2</sub> with the following basis set, 
+</p>
+
+<pre class="example">
+HYDROGEN
+S   5
+1         3.387000E+01           6.068000E-03
+2         5.095000E+00           4.530800E-02
+3         1.159000E+00           2.028220E-01                                                 
+4         3.258000E-01           5.039030E-01
+5         1.027000E-01           3.834210E-01
+S   1
+1         3.258000E-01           1.000000E+00
+S   1
+1         1.027000E-01           1.000000E+00
+P   1
+1         1.407000E+00           1.000000E+00
+P   1
+1         3.880000E-01           1.000000E+00
+D   1
+1         1.057000E+00           1.0000000
+</pre>
+
+<p>
+we have:
+</p>
+
+<pre class="example">
+type = 'G'
+shell_num = 12
+prim_num = 20
+SHELL_CENTER = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2]
+SHELL_ANG_MOM = ['S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D']
+SHELL_PRIM_NUM = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
+prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
+EXPONENT = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
+             1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
+             0.3258, 0.1027, 1.407, 0.388, 1.057]
+COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
+                1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
+                0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0]
+</pre>
+</div>
+
+<ol class="org-ol">
+<li><a id="org4b8a477"></a><code>qmckl_context_update_ao_basis</code><br />
+<div class="outline-text-5" id="text-2-3-2-1">
+<p>
+Updates the data describing the AO basis set into the context.
+</p>
+
+<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
+
+
+<colgroup>
+<col  class="org-left" />
+
+<col  class="org-left" />
+</colgroup>
+<tbody>
+<tr>
+<td class="org-left"><code>type</code></td>
+<td class="org-left">Gaussian or Slater</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>shell_num</code></td>
+<td class="org-left">Number of shells</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>prim_num</code></td>
+<td class="org-left">Total number of primitives</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_CENTER(shell_num)</code></td>
+<td class="org-left">Id of the nucleus on which the shell is centered</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_ANG_MOM(shell_num)</code></td>
+<td class="org-left">Id of the nucleus on which the shell is centered</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_FACTOR(shell_num)</code></td>
+<td class="org-left">Normalization factor for the shell</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_PRIM_NUM(shell_num)</code></td>
+<td class="org-left">Number of primitives in the shell</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_PRIM_INDEX(shell_num)</code></td>
+<td class="org-left">Address of the first primitive of the shelll in the <code>EXPONENT</code> array</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>EXPONENT(prim_num)</code></td>
+<td class="org-left">Array of exponents</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>COEFFICIENT(prim_num)</code></td>
+<td class="org-left">Array of coefficients</td>
+</tr>
+</tbody>
+</table>
+
+<div class="org-src-container">
+<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span>
+<span style="color: #0000ff;">qmckl_context_update_ao_basis</span>(<span style="color: #228b22;">qmckl_context</span>   <span style="color: #a0522d;">context</span>     , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>      <span style="color: #a0522d;">type</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">shell_num</span>   , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">prim_num</span>, 
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">EXPONENT</span>    , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">COEFFICIENT</span>);
+</pre>
+</div>
+</div>
+
+<ol class="org-ol">
+<li><a id="org1e4193c"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-2-1-1">
+<div class="org-src-container">
+<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span>
+<span style="color: #0000ff;">qmckl_context_update_ao_basis</span>(<span style="color: #228b22;">qmckl_context</span>   <span style="color: #a0522d;">context</span>     , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>      <span style="color: #a0522d;">type</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">shell_num</span>   , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">prim_num</span>, 
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
+                              <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">EXPONENT</span>    , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">COEFFICIENT</span>)
+{
+
+  <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>;
+
+  /* <span style="color: #b22222;">Check input </span>*/
+
+  <span style="color: #a020f0;">if</span> (type != <span style="color: #8b2252;">'G'</span> &amp;&amp; type != <span style="color: #8b2252;">'S'</span>) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  <span style="color: #a020f0;">if</span> (shell_num &lt;= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  <span style="color: #a020f0;">if</span> (prim_num  &lt;= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  <span style="color: #a020f0;">if</span> (prim_num  &lt; shell_num) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+
+  <span style="color: #a020f0;">for</span> (i=0 ; i&lt;shell_num ; i++) {
+    <span style="color: #a020f0;">if</span> (SHELL_CENTER[i] &lt;= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+    <span style="color: #a020f0;">if</span> (SHELL_PRIM_NUM[i] &lt;= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+    <span style="color: #a020f0;">if</span> (SHELL_ANG_MOM[i] &lt; 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+    <span style="color: #a020f0;">if</span> (SHELL_PRIM_INDEX[i] &lt; 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  <span style="color: #a020f0;">for</span> (i=0 ; i&lt;prim_num ; i++) {
+    <span style="color: #a020f0;">if</span> (EXPONENT[i] &lt;= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
+  <span style="color: #a020f0;">if</span> (ctx == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+
+  <span style="color: #228b22;">qmckl_ao_basis_struct</span>* <span style="color: #a0522d;">basis</span> = (<span style="color: #228b22;">qmckl_ao_basis_struct</span>*) malloc (<span style="color: #a020f0;">sizeof</span>(qmckl_ao_basis_struct));
+  <span style="color: #a020f0;">if</span> (basis == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+
+
+  /* <span style="color: #b22222;">Memory allocations </span>*/
+
+  basis-&gt;shell_center  = (<span style="color: #228b22;">int64_t</span>*) malloc (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(int64_t));
+  <span style="color: #a020f0;">if</span> (basis-&gt;shell_center == <span style="color: #008b8b;">NULL</span>) {
+    free(basis);
+    <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  basis-&gt;shell_ang_mom = (<span style="color: #228b22;">int32_t</span>*) malloc (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(int32_t));
+  <span style="color: #a020f0;">if</span> (basis-&gt;shell_ang_mom == <span style="color: #008b8b;">NULL</span>) {
+    free(basis-&gt;shell_center);
+    free(basis);
+    <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  basis-&gt;shell_prim_num= (<span style="color: #228b22;">int64_t</span>*) malloc (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(int64_t));
+  <span style="color: #a020f0;">if</span> (basis-&gt;shell_prim_num == <span style="color: #008b8b;">NULL</span>) {
+    free(basis-&gt;shell_ang_mom);
+    free(basis-&gt;shell_center);
+    free(basis);
+    <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  basis-&gt;shell_factor  = (<span style="color: #228b22;">double</span> *) malloc (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span> ));
+  <span style="color: #a020f0;">if</span> (basis-&gt;shell_factor == <span style="color: #008b8b;">NULL</span>) {
+    free(basis-&gt;shell_prim_num);
+    free(basis-&gt;shell_ang_mom);
+    free(basis-&gt;shell_center);
+    free(basis);
+    <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  basis-&gt;exponent      = (<span style="color: #228b22;">double</span> *) malloc (<span style="color: #228b22;">prim_num</span>  * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span> ));
+  <span style="color: #a020f0;">if</span> (basis-&gt;exponent == <span style="color: #008b8b;">NULL</span>) {
+    free(basis-&gt;shell_factor);
+    free(basis-&gt;shell_prim_num);
+    free(basis-&gt;shell_ang_mom);
+    free(basis-&gt;shell_center);
+    free(basis);
+    <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+  basis-&gt;coefficient   = (<span style="color: #228b22;">double</span> *) malloc (<span style="color: #228b22;">prim_num</span>  * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span> ));
+  <span style="color: #a020f0;">if</span> (basis-&gt;coefficient == <span style="color: #008b8b;">NULL</span>) {
+    free(basis-&gt;exponent);
+    free(basis-&gt;shell_factor);
+    free(basis-&gt;shell_prim_num);
+    free(basis-&gt;shell_ang_mom);
+    free(basis-&gt;shell_center);
+    free(basis);
+    <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
+  }
+
+
+  /* <span style="color: #b22222;">Assign data </span>*/
+
+  basis-&gt;type      = type;
+  basis-&gt;shell_num = shell_num;
+  basis-&gt;prim_num  = prim_num;      
+
+  <span style="color: #a020f0;">for</span> (i=0 ; i&lt;shell_num ; i++) {
+    basis-&gt;shell_center  [i] = SHELL_CENTER  [i];
+    basis-&gt;shell_ang_mom [i] = SHELL_ANG_MOM [i];
+    basis-&gt;shell_prim_num[i] = SHELL_PRIM_NUM[i];
+    basis-&gt;shell_factor  [i] = SHELL_FACTOR  [i];
+  }
+
+  <span style="color: #a020f0;">for</span> (i=0 ; i&lt;prim_num ; i++) {
+    basis-&gt;exponent   [i] = EXPONENT[i];
+    basis-&gt;coefficient[i] = COEFFICIENT[i];
+  }
+
+  ctx-&gt;ao_basis = basis;
+  <span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
+}
+</pre>
+</div>
+</div>
+</li>
+
+<li><a id="org49e6d76"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-2-1-2">
+<div class="org-src-container">
+<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
+   <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_context_update_ao_basis(context, </span><span style="color: #a020f0;">&amp;</span>
+        typ, shell_num, prim_num, SHELL_CENTER, SHELL_ANG_MOM, SHELL_FACTOR, <span style="color: #a020f0;">&amp;</span>
+        SHELL_PRIM_NUM, SHELL_PRIM_INDEX, EXPONENT, COEFFICIENT) <span style="color: #a020f0;">bind</span>(C)
+     <span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
+     <span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>)  , <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> typ</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_CENTER(shell_num)</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_ANG_MOM(shell_num)</span>
+     <span style="color: #228b22;">double precision</span>   , <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_FACTOR(shell_num)</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_PRIM_NUM(shell_num)</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_PRIM_INDEX(shell_num)</span>
+     <span style="color: #228b22;">double precision</span>   , <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> EXPONENT(prim_num)</span>
+     <span style="color: #228b22;">double precision</span>   , <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> COEFFICIENT(prim_num)</span>
+   <span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_update_ao_basis</span>
+<span style="color: #a020f0;">end interface</span>
+</pre>
+</div>
+</div>
+</li>
+
+<li><a id="org41e50c8"></a><span class="todo TODO">TODO</span> Test<br /></li>
+</ol>
+</li>
+
+<li><a id="orgd3a74b5"></a><code>qmckl_context_set_ao_basis</code><br />
+<div class="outline-text-5" id="text-2-3-2-2">
+<p>
+Sets the data describing the AO basis set into the context.
+</p>
+
+<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
+
+
+<colgroup>
+<col  class="org-left" />
+
+<col  class="org-left" />
+</colgroup>
+<tbody>
+<tr>
+<td class="org-left"><code>type</code></td>
+<td class="org-left">Gaussian or Slater</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>shell_num</code></td>
+<td class="org-left">Number of shells</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>prim_num</code></td>
+<td class="org-left">Total number of primitives</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_CENTER(shell_num)</code></td>
+<td class="org-left">Id of the nucleus on which the shell is centered</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_ANG_MOM(shell_num)</code></td>
+<td class="org-left">Id of the nucleus on which the shell is centered</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_FACTOR(shell_num)</code></td>
+<td class="org-left">Normalization factor for the shell</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_PRIM_NUM(shell_num)</code></td>
+<td class="org-left">Number of primitives in the shell</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>SHELL_PRIM_INDEX(shell_num)</code></td>
+<td class="org-left">Address of the first primitive of the shelll in the <code>EXPONENT</code> array</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>EXPONENT(prim_num)</code></td>
+<td class="org-left">Array of exponents</td>
+</tr>
+
+<tr>
+<td class="org-left"><code>COEFFICIENT(prim_num)</code></td>
+<td class="org-left">Array of coefficients</td>
+</tr>
+</tbody>
+</table>
+
+<div class="org-src-container">
+<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span>
+<span style="color: #0000ff;">qmckl_context_set_ao_basis</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>     , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>      <span style="color: #a0522d;">type</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>       <span style="color: #a0522d;">shell_num</span>   , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">prim_num</span>, 
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *     <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  *     <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *     <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  *     <span style="color: #a0522d;">EXPONENT</span>    , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">COEFFICIENT</span>);
+</pre>
+</div>
+</div>
+
+<ol class="org-ol">
+<li><a id="org917e154"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-2-2-1">
+<div class="org-src-container">
+<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span>
+<span style="color: #0000ff;">qmckl_context_set_ao_basis</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>     , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>      <span style="color: #a0522d;">type</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>       <span style="color: #a0522d;">shell_num</span>   , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>   <span style="color: #a0522d;">prim_num</span>, 
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *     <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  *     <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *     <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
+                           <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  *     <span style="color: #a0522d;">EXPONENT</span>    , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>  * <span style="color: #a0522d;">COEFFICIENT</span>)
+{
+
+  <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
+  <span style="color: #a020f0;">if</span> (new_context == 0) <span style="color: #a020f0;">return</span> 0;
+
+  <span style="color: #a020f0;">if</span> (qmckl_context_update_ao_basis(context, type, shell_num, prim_num, 
+                                    SHELL_CENTER, SHELL_ANG_MOM, SHELL_FACTOR, 
+                                    SHELL_PRIM_NUM, SHELL_PRIM_INDEX, EXPONENT,
+                                    COEFFICIENT
+                                    ) == QMCKL_FAILURE)
+    <span style="color: #a020f0;">return</span> 0;
+
+  <span style="color: #a020f0;">return</span> new_context;
+}
+</pre>
+</div>
+</div>
+</li>
+
+<li><a id="org1db5265"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-2-2-2">
+<div class="org-src-container">
+<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
+   <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>)<span style="color: #a0522d;"> function qmckl_context_set_ao_basis(context, </span><span style="color: #a020f0;">&amp;</span>
+        typ, shell_num, prim_num, SHELL_CENTER, SHELL_ANG_MOM, SHELL_FACTOR, <span style="color: #a020f0;">&amp;</span>
+        SHELL_PRIM_NUM, SHELL_PRIM_INDEX, EXPONENT, COEFFICIENT) <span style="color: #a020f0;">bind</span>(C)
+     <span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
+     <span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>)  , <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> typ</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_CENTER(shell_num)</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_ANG_MOM(shell_num)</span>
+     <span style="color: #228b22;">double precision</span>   , <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_FACTOR(shell_num)</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_PRIM_NUM(shell_num)</span>
+     <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> SHELL_PRIM_INDEX(shell_num)</span>
+     <span style="color: #228b22;">double precision</span>   , <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> EXPONENT(prim_num)</span>
+     <span style="color: #228b22;">double precision</span>   , <span style="color: #a020f0;">intent</span>(in)        ::<span style="color: #a0522d;"> COEFFICIENT(prim_num)</span>
+   <span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_set_ao_basis</span>
+<span style="color: #a020f0;">end interface</span>
+</pre>
+</div>
+</div>
+</li>
+
+<li><a id="orgd3c3390"></a><span class="todo TODO">TODO</span> Test<br /></li>
+</ol>
+</li>
+</ol>
+</div>
+
+<div id="outline-container-org2afd298" class="outline-4">
+<h4 id="org2afd298"><span class="section-number-4">2.3.3</span> Precision</h4>
+<div class="outline-text-4" id="text-2-3-3">
+<p>
+The  following  functions  set   and  get  the  expected  required
+precision and  range. <code>precision</code> should  be an integer  between 2
+and 53, and <code>range</code> should be an integer between 2 and 11.
 </p>
 
 <p>
-The setter functions functions return a new context as a 64-bit integer.
-The getter functions return the value, as a 32-bit integer.
-The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</code>.
+The setter  functions functions return  a new context as  a 64-bit
+integer.   The getter  functions  return the  value,  as a  32-bit
+integer.    The  update   functions   return  <code>QMCKL_SUCCESS</code>   or
+<code>QMCKL_FAILURE</code>.
 </p>
 </div>
 
 <ol class="org-ol">
-<li><a id="org371ac9d"></a><code>qmckl_context_update_precision</code><br />
-<div class="outline-text-5" id="text-2-3-2-1">
+<li><a id="orgd61e14a"></a><code>qmckl_context_update_precision</code><br />
+<div class="outline-text-5" id="text-2-3-3-1">
 <p>
 Modifies the parameter for the numerical precision in a given context.
 </p>
@@ -1147,8 +1608,8 @@ Modifies the parameter for the numerical precision in a given context.
 </div>
 
 <ol class="org-ol">
-<li><a id="org79412f5"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-1-1">
+<li><a id="org215de91"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-1-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_update_precision</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span>) {
 
@@ -1166,8 +1627,8 @@ Modifies the parameter for the numerical precision in a given context.
 </div>
 </li>
 
-<li><a id="orgc5aa913"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-1-2">
+<li><a id="orgdb2f177"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-1-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_update_precision</span>(context, precision) <span style="color: #a020f0;">bind</span>(C)
@@ -1182,8 +1643,8 @@ Modifies the parameter for the numerical precision in a given context.
 </li>
 </ol>
 </li>
-<li><a id="orge6218ac"></a><code>qmckl_context_update_range</code><br />
-<div class="outline-text-5" id="text-2-3-2-2">
+<li><a id="org4f17fd8"></a><code>qmckl_context_update_range</code><br />
+<div class="outline-text-5" id="text-2-3-3-2">
 <p>
 Modifies the parameter for the numerical range in a given context.
 </p>
@@ -1194,8 +1655,8 @@ Modifies the parameter for the numerical range in a given context.
 </div>
 
 <ol class="org-ol">
-<li><a id="orgc963a1a"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-2-1">
+<li><a id="org6debba3"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-2-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_update_range</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">range</span>) {
 
@@ -1213,8 +1674,8 @@ Modifies the parameter for the numerical range in a given context.
 </div>
 </li>
 
-<li><a id="org9327e4c"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-2-2">
+<li><a id="orgd0c2773"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-2-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_update_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
@@ -1229,8 +1690,8 @@ Modifies the parameter for the numerical range in a given context.
 </li>
 </ol>
 </li>
-<li><a id="org9f446d4"></a><code>qmckl_context_set_precision</code><br />
-<div class="outline-text-5" id="text-2-3-2-3">
+<li><a id="orgdbf8569"></a><code>qmckl_context_set_precision</code><br />
+<div class="outline-text-5" id="text-2-3-3-3">
 <p>
 Returns a copy of the context with a different precision parameter.
 </p>
@@ -1241,8 +1702,8 @@ Returns a copy of the context with a different precision parameter.
 </div>
 
 <ol class="org-ol">
-<li><a id="org01368bb"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-3-1">
+<li><a id="org90ecf96"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-3-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_set_precision</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span>) {
   <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
@@ -1257,11 +1718,11 @@ Returns a copy of the context with a different precision parameter.
 </div>
 </li>
 
-<li><a id="orgf336c9e"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-3-2">
+<li><a id="org6284eb6"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-3-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
-   <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_set_precision</span>(context, precision) <span style="color: #a020f0;">bind</span>(C)
+   <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_set_precision</span>(context, precision) <span style="color: #a020f0;">bind</span>(C)
      <span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
      <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
      <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> precision</span>
@@ -1273,8 +1734,8 @@ Returns a copy of the context with a different precision parameter.
 </li>
 </ol>
 </li>
-<li><a id="orgd24158a"></a><code>qmckl_context_set_range</code><br />
-<div class="outline-text-5" id="text-2-3-2-4">
+<li><a id="org924020d"></a><code>qmckl_context_set_range</code><br />
+<div class="outline-text-5" id="text-2-3-3-4">
 <p>
 Returns a copy of the context with a different precision parameter.
 </p>
@@ -1285,8 +1746,8 @@ Returns a copy of the context with a different precision parameter.
 </div>
 
 <ol class="org-ol">
-<li><a id="orgf0a0ed9"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-4-1">
+<li><a id="orgb7672a6"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-4-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_set_range</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">range</span>) {
   <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
@@ -1301,11 +1762,11 @@ Returns a copy of the context with a different precision parameter.
 </div>
 </li>
 
-<li><a id="org3cdded5"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-4-2">
+<li><a id="orga64d6a2"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-4-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
-   <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_set_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
+   <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_set_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
      <span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
      <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
      <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> range</span>
@@ -1318,8 +1779,8 @@ Returns a copy of the context with a different precision parameter.
 </ol>
 </li>
 
-<li><a id="orgdd0c899"></a><code>qmckl_context_get_precision</code><br />
-<div class="outline-text-5" id="text-2-3-2-5">
+<li><a id="org56211a4"></a><code>qmckl_context_get_precision</code><br />
+<div class="outline-text-5" id="text-2-3-3-5">
 <p>
 Returns the value of the numerical precision in the context
 </p>
@@ -1330,8 +1791,8 @@ Returns the value of the numerical precision in the context
 </div>
 
 <ol class="org-ol">
-<li><a id="orgedc64fa"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-5-1">
+<li><a id="org6ea459c"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-5-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">qmckl_context_get_precision</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
   <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
@@ -1342,8 +1803,8 @@ Returns the value of the numerical precision in the context
 </div>
 </li>
 
-<li><a id="org336a180"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-5-2">
+<li><a id="orgc44c5cb"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-5-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_get_precision</span>(context) <span style="color: #a020f0;">bind</span>(C)
@@ -1357,8 +1818,8 @@ Returns the value of the numerical precision in the context
 </li>
 </ol>
 </li>
-<li><a id="orgd996d88"></a><code>qmckl_context_get_range</code><br />
-<div class="outline-text-5" id="text-2-3-2-6">
+<li><a id="org86a4f9f"></a><code>qmckl_context_get_range</code><br />
+<div class="outline-text-5" id="text-2-3-3-6">
 <p>
 Returns the value of the numerical range in the context
 </p>
@@ -1369,8 +1830,8 @@ Returns the value of the numerical range in the context
 </div>
 
 <ol class="org-ol">
-<li><a id="orgca84f20"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-6-1">
+<li><a id="orgb5c79a6"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-6-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">qmckl_context_get_range</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
   <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
@@ -1381,8 +1842,8 @@ Returns the value of the numerical range in the context
 </div>
 </li>
 
-<li><a id="org8cc8558"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-6-2">
+<li><a id="org23b54fc"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-6-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_get_range</span>(context) <span style="color: #a020f0;">bind</span>(C)
@@ -1397,8 +1858,8 @@ Returns the value of the numerical range in the context
 </ol>
 </li>
 
-<li><a id="org8e93ea1"></a><code>qmckl_context_get_epsilon</code><br />
-<div class="outline-text-5" id="text-2-3-2-7">
+<li><a id="org13a99ad"></a><code>qmckl_context_get_epsilon</code><br />
+<div class="outline-text-5" id="text-2-3-3-7">
 <p>
 Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
 </p>
@@ -1409,8 +1870,8 @@ Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
 </div>
 
 <ol class="org-ol">
-<li><a id="org839d474"></a>Source<br />
-<div class="outline-text-6" id="text-2-3-2-7-1">
+<li><a id="orgf13fa4e"></a>Source<br />
+<div class="outline-text-6" id="text-2-3-3-7-1">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_context_get_epsilon</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
   <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
@@ -1421,8 +1882,8 @@ Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
 </div>
 </li>
 
-<li><a id="orga5942ce"></a>Fortran interface<br />
-<div class="outline-text-6" id="text-2-3-2-7-2">
+<li><a id="orga4b6a55"></a>Fortran interface<br />
+<div class="outline-text-6" id="text-2-3-3-7-2">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
    <span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_get_epsilon</span>(context) <span style="color: #a020f0;">bind</span>(C)
@@ -1438,20 +1899,9 @@ Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
 </li>
 </ol>
 </div>
-
-<div id="outline-container-org61fd909" class="outline-4">
-<h4 id="org61fd909"><span class="section-number-4">2.3.3</span> Info about the molecular system</h4>
-<div class="outline-text-4" id="text-2-3-3">
 </div>
-<ol class="org-ol">
-<li><a id="org7ceb0de"></a><span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_coord</code><br /></li>
-<li><a id="orgf558d53"></a><span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_charge</code><br /></li>
-<li><a id="orgf8bb26e"></a><span class="todo TODO">TODO</span> <code>qmckl_context_set_elec_num</code><br /></li>
-</ol>
-</div>
-</div>
-<div id="outline-container-org94687d0" class="outline-3">
-<h3 id="org94687d0"><span class="section-number-3">2.4</span> Computation of distances</h3>
+<div id="outline-container-org53ec5d1" class="outline-3">
+<h3 id="org53ec5d1"><span class="section-number-3">2.4</span> Computation of distances</h3>
 <div class="outline-text-3" id="text-2-4">
 <p>
 Function for the computation of distances between particles.
@@ -1467,12 +1917,12 @@ Function for the computation of distances between particles.
 </ul>
 </div>
 
-<div id="outline-container-org1fc9cb1" class="outline-4">
-<h4 id="org1fc9cb1"><span class="section-number-4">2.4.1</span> Squared distance</h4>
+<div id="outline-container-org68cc2f9" class="outline-4">
+<h4 id="org68cc2f9"><span class="section-number-4">2.4.1</span> Squared distance</h4>
 <div class="outline-text-4" id="text-2-4-1">
 </div>
 <ol class="org-ol">
-<li><a id="orgad9c580"></a><code>qmckl_distance_sq</code><br />
+<li><a id="org9c4a3b2"></a><code>qmckl_distance_sq</code><br />
 <div class="outline-text-5" id="text-2-4-1-1">
 <p>
 Computes the matrix of the squared distances between all pairs of
@@ -1484,7 +1934,7 @@ points in two sets, one point within each set:
 </div>
 
 <ol class="org-ol">
-<li><a id="org4e72e7d"></a>Arguments<br />
+<li><a id="org78893f7"></a>Arguments<br />
 <div class="outline-text-6" id="text-2-4-1-1-1">
 <table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
 
@@ -1567,7 +2017,7 @@ points in two sets, one point within each set:
 </div>
 </li>
 
-<li><a id="org0bc44dc"></a>Requirements<br />
+<li><a id="orgadd1ede"></a>Requirements<br />
 <div class="outline-text-6" id="text-2-4-1-1-2">
 <ul class="org-ul">
 <li><code>context</code> is not 0</li>
@@ -1585,7 +2035,7 @@ points in two sets, one point within each set:
 </div>
 </li>
 
-<li><a id="orgdc3d0a6"></a>Performance<br />
+<li><a id="orgad95a4c"></a>Performance<br />
 <div class="outline-text-6" id="text-2-4-1-1-3">
 <p>
 This function might be more efficient when <code>A</code> and <code>B</code> are
@@ -1604,7 +2054,7 @@ transposed.
 </div>
 </li>
 
-<li><a id="org8f52c7f"></a>Source<br />
+<li><a id="org5abf00f"></a>Source<br />
 <div class="outline-text-6" id="text-2-4-1-1-4">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_distance_sq_f</span><span style="color: #000000; background-color: #ffffff;">(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)</span>
@@ -1740,11 +2190,11 @@ transposed.
 </ol>
 </div>
 </div>
-<div id="outline-container-orga8556a8" class="outline-3">
-<h3 id="orga8556a8"><span class="section-number-3">2.5</span> Atomic Orbitals</h3>
+<div id="outline-container-org7b755f0" class="outline-3">
+<h3 id="org7b755f0"><span class="section-number-3">2.5</span> Atomic Orbitals</h3>
 <div class="outline-text-3" id="text-2-5">
 <p>
-This files contains all the routines for the computation of the
+This  files contains  all the  routines  for the  computation of  the
 values, gradients and Laplacian of the atomic basis functions.
 </p>
 
@@ -1758,8 +2208,8 @@ values, gradients and Laplacian of the atomic basis functions.
 </ul>
 </div>
 
-<div id="outline-container-org8210c62" class="outline-4">
-<h4 id="org8210c62"><span class="section-number-4">2.5.1</span> Polynomials</h4>
+<div id="outline-container-org82aef4e" class="outline-4">
+<h4 id="org82aef4e"><span class="section-number-4">2.5.1</span> Polynomials</h4>
 <div class="outline-text-4" id="text-2-5-1">
 <p>
 \[
@@ -1767,9 +2217,12 @@ values, gradients and Laplacian of the atomic basis functions.
     \]
 </p>
 \begin{eqnarray*} 
-\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
-\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
-\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
+\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
+               = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
+\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
+               = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
+\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
+               = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
 \end{eqnarray*} 
 \begin{eqnarray*} 
 \left( \frac{\partial }{\partial x^2} + 
@@ -1783,10 +2236,10 @@ values, gradients and Laplacian of the atomic basis functions.
 </div>
 
 <ol class="org-ol">
-<li><a id="org966560f"></a><code>qmckl_ao_powers</code><br />
+<li><a id="org06ced00"></a><code>qmckl_ao_power</code><br />
 <div class="outline-text-5" id="text-2-5-1-1">
 <p>
-Computes all the powers of the <code>n</code> input data up to the given
+Computes all  the powers of  the <code>n</code> input  data up to  the given
 maximum value given in input for each of the \(n\) points:
 </p>
 
@@ -1796,7 +2249,7 @@ maximum value given in input for each of the \(n\) points:
 </div>
 
 <ol class="org-ol">
-<li><a id="orgb74e4be"></a>Arguments<br />
+<li><a id="orgca28696"></a>Arguments<br />
 <div class="outline-text-6" id="text-2-5-1-1-1">
 <table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
 
@@ -1849,7 +2302,7 @@ maximum value given in input for each of the \(n\) points:
 </div>
 </li>
 
-<li><a id="orgf24f752"></a>Requirements<br />
+<li><a id="org6466e91"></a>Requirements<br />
 <div class="outline-text-6" id="text-2-5-1-1-2">
 <ul class="org-ul">
 <li><code>context</code> is not 0</li>
@@ -1862,10 +2315,10 @@ maximum value given in input for each of the \(n\) points:
 </div>
 </li>
 
-<li><a id="org39619b0"></a>Header<br />
+<li><a id="orga20c152"></a>Header<br />
 <div class="outline-text-6" id="text-2-5-1-1-3">
 <div class="org-src-container">
-<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_powers</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
+<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
                 <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>, 
                 <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">X</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> *<span style="color: #a0522d;">LMAX</span>,
                 <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">P</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">LDP</span>);
@@ -1874,10 +2327,10 @@ maximum value given in input for each of the \(n\) points:
 </div>
 </li>
 
-<li><a id="orgfbff2f0"></a>Source<br />
+<li><a id="orgb35cad1"></a>Source<br />
 <div class="outline-text-6" id="text-2-5-1-1-4">
 <div class="org-src-container">
-<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_powers_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
+<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
   <span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
   <span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in)  ::<span style="color: #a0522d;"> context</span>
   <span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in)  ::<span style="color: #a0522d;"> n</span>
@@ -1907,7 +2360,7 @@ maximum value given in input for each of the \(n\) points:
     <span style="color: #a020f0;">end do</span>
   <span style="color: #a020f0;">end do</span>
 
-<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_powers_f</span>
+<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_power_f</span>
 </pre>
 </div>
 </div>
@@ -1916,7 +2369,7 @@ maximum value given in input for each of the \(n\) points:
 </li>
 
 
-<li><a id="org9a7a24a"></a><code>qmckl_ao_polynomial_vgl</code><br />
+<li><a id="org727d729"></a><code>qmckl_ao_polynomial_vgl</code><br />
 <div class="outline-text-5" id="text-2-5-1-2">
 <p>
 Computes the values, gradients and Laplacians at a given point of
@@ -1925,7 +2378,7 @@ all polynomials with an angular momentum up to <code>lmax</code>.
 </div>
 
 <ol class="org-ol">
-<li><a id="org5919139"></a>Arguments<br />
+<li><a id="org10e3989"></a>Arguments<br />
 <div class="outline-text-6" id="text-2-5-1-2-1">
 <table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
 
@@ -1996,7 +2449,7 @@ all polynomials with an angular momentum up to <code>lmax</code>.
 </div>
 </li>
 
-<li><a id="org120368e"></a>Requirements<br />
+<li><a id="orgd19d851"></a>Requirements<br />
 <div class="outline-text-6" id="text-2-5-1-2-2">
 <ul class="org-ul">
 <li><code>context</code> is not 0</li>
@@ -2021,7 +2474,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
 </div>
 </li>
 
-<li><a id="org35f5f37"></a>Error codes<br />
+<li><a id="orgb2b2dda"></a>Error codes<br />
 <div class="outline-text-6" id="text-2-5-1-2-3">
 <table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
 
@@ -2056,7 +2509,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
 </div>
 </li>
 
-<li><a id="org4897bb6"></a>Header<br />
+<li><a id="org248a46d"></a>Header<br />
 <div class="outline-text-6" id="text-2-5-1-2-4">
 <div class="org-src-container">
 <pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
@@ -2069,7 +2522,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
 </div>
 </li>
 
-<li><a id="orgc6c8620"></a>Source<br />
+<li><a id="org710ae9b"></a>Source<br />
 <div class="outline-text-6" id="text-2-5-1-2-5">
 <div class="org-src-container">
 <pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
@@ -2088,7 +2541,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
   <span style="color: #228b22;">real</span>*8            ::<span style="color: #a0522d;"> Y(3)</span>
   <span style="color: #228b22;">integer</span>           ::<span style="color: #a0522d;"> lmax_array(3)</span>
   <span style="color: #228b22;">real</span>*8            ::<span style="color: #a0522d;"> pows(-2:lmax,3)</span>
-  <span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_powers_f</span>
+  <span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_power_f</span>
   <span style="color: #228b22;">double precision</span>  ::<span style="color: #a0522d;"> xy, yz, xz</span>
   <span style="color: #228b22;">double precision</span>  ::<span style="color: #a0522d;"> da, db, dc, dd</span>
 
@@ -2120,7 +2573,6 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
   <span style="color: #a020f0;">end do</span>
 
   lmax_array(1:3) = lmax
-
   <span style="color: #a020f0;">if</span> (lmax == 0) <span style="color: #a020f0;">then</span>
     VGL(1,1) = 1.d0
     vgL(2:5,1) = 0.d0
@@ -2208,12 +2660,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
 </ol>
 </div>
 
-<div id="outline-container-org73a935f" class="outline-4">
-<h4 id="org73a935f"><span class="section-number-4">2.5.2</span> Gaussian basis functions</h4>
+<div id="outline-container-org12de930" class="outline-4">
+<h4 id="org12de930"><span class="section-number-4">2.5.2</span> Gaussian basis functions</h4>
 <div class="outline-text-4" id="text-2-5-2">
 </div>
 <ol class="org-ol">
-<li><a id="org557888e"></a><code>qmckl_ao_gaussians_vgl</code><br />
+<li><a id="org8ea82e3"></a><code>qmckl_ao_gaussian_vgl</code><br />
 <div class="outline-text-5" id="text-2-5-2-1">
 <p>
 Computes the values, gradients and Laplacians at a given point of
@@ -2230,7 +2682,7 @@ Computes the values, gradients and Laplacians at a given point of
 </div>
 
 <ol class="org-ol">
-<li><a id="org8911c1c"></a>Arguments<br />
+<li><a id="orgac75527"></a>Arguments<br />
 <div class="outline-text-6" id="text-2-5-2-1-1">
 <table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
 
@@ -2289,7 +2741,7 @@ Computes the values, gradients and Laplacians at a given point of
 </div>
 </li>
 
-<li><a id="org2847a98"></a>Requirements<br />
+<li><a id="orgd0b7799"></a>Requirements<br />
 <div class="outline-text-6" id="text-2-5-2-1-2">
 <ul class="org-ul">
 <li><code>context</code> is not 0</li>
@@ -2304,10 +2756,10 @@ Computes the values, gradients and Laplacians at a given point of
 </div>
 </li>
 
-<li><a id="org3d9f22b"></a>Header<br />
+<li><a id="orgc5368e0"></a>Header<br />
 <div class="outline-text-6" id="text-2-5-2-1-3">
 <div class="org-src-container">
-<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_gaussians_vgl</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
+<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
                 <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">X</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">R</span>,
                 <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *<span style="color: #a0522d;">n</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *<span style="color: #a0522d;">A</span>,
                 <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">VGL</span>,  <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span>);
@@ -2316,10 +2768,10 @@ Computes the values, gradients and Laplacians at a given point of
 </div>
 </li>
 
-<li><a id="org050af56"></a>Source<br />
+<li><a id="orgd14c1d8"></a>Source<br />
 <div class="outline-text-6" id="text-2-5-2-1-4">
 <div class="org-src-container">
-<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_gaussians_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, n, A, VGL, ldv) result(info)</span>
+<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_gaussian_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, n, A, VGL, ldv) result(info)</span>
   <span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
   <span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in)  ::<span style="color: #a0522d;"> context</span>
   <span style="color: #228b22;">real</span>*8    , <span style="color: #a020f0;">intent</span>(in)  ::<span style="color: #a0522d;"> X(3), R(3)</span>
@@ -2377,7 +2829,7 @@ Computes the values, gradients and Laplacians at a given point of
      VGL(i,5) = (t * A(i) - 6.d0) *  VGL(i,5)
   <span style="color: #a020f0;">end do</span>
 
-<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_gaussians_vgl_f</span>
+<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl_f</span>
 </pre>
 </div>
 </div>
@@ -2388,13 +2840,13 @@ Computes the values, gradients and Laplacians at a given point of
 </div>
 
 
-<div id="outline-container-org1f32bd8" class="outline-4">
-<h4 id="org1f32bd8"><span class="section-number-4">2.5.3</span> <span class="todo TODO">TODO</span> Slater basis functions</h4>
+<div id="outline-container-org8775363" class="outline-4">
+<h4 id="org8775363"><span class="section-number-4">2.5.3</span> <span class="todo TODO">TODO</span> Slater basis functions</h4>
 </div>
 </div>
 </div>
-<div id="outline-container-org4b4eb6b" class="outline-2">
-<h2 id="org4b4eb6b"><span class="section-number-2">3</span> Acknowledgments</h2>
+<div id="outline-container-org990ca0a" class="outline-2">
+<h2 id="org990ca0a"><span class="section-number-2">3</span> Acknowledgments</h2>
 <div class="outline-text-2" id="text-3">
 <p>
 <img src="https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg" alt="euflag.jpg" />
@@ -2404,7 +2856,7 @@ Computes the values, gradients and Laplacians at a given point of
 </div>
 </div>
 <div id="postamble" class="status">
-<p class="date">Created: 2020-11-07 Sat 15:39</p>
+<p class="date">Created: 2020-11-14 Sat 17:49</p>
 <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
 </div>
 </body>
