Writing Modules

brief Instructions for writing custom ampsci modules

• The modules system allows the easy calculation of any atomic properties after the wavefunction has been calculated.
• Any number of modules can be run by adding a ‘ModulebriefmoduleName{}’ block to the input file.
• Get a list of available modules: ./ampsci -m
• See doc/modules.md for details of currently available modules
• The code is designed so that you can easily create your own modules.

Creating your own module

An example module is provided to help you write your own module;

• src/Modules/exampleModule.hpp
• src/Modules/exampleModule.cpp

You should duplicate this module (both the .cpp and .hpp files) and give it a new name. That will be much easier than starting from scratch.

• Modules are functions that have the following function signature:

namespace Module{
void exampleModule(const IObriefInputBlock &input, const Wavefunction &wf);
}

• input is an IObriefInputBlock that holds any input options.
• wf is the Wavefunction object that was calculated by ampsci
• They are typically placed in the Module namespace (but don't need to be).
• Typically, modules live in the src/Modules directory, but they can live anywhere
• Then, you can do anything you like inside this function

Including your Module into ampsci

• In order for ampsci to know about your module, you must update the file src/Modules/module_list.hpp
  • Add the corresponding header file to the includes list

• Add a stdbriefpair the the stdbriefvector module_list in the form

  ```cpp {"moduleName", &moduleName} ```

• The first of the pair is a string, which will be the name of the module. This is how you will refer to the module in the input file.
• The second of the pair is the pointer to the function name.
• You then have to recompile ampsci (modules are compiled into ampsci for now)
• That's it - you're now ready to run your module by adding the ModulebriefmoduleName{} block to the input file.

Highly recommended (but optional)

• It's highly recommended that you add a 'check()' statement for any input options that you use in your module (see example below)
• This has two benefits:
  • Firstly, it checks for possible spelling mistakes in user inputs
  • (If an option) is spelled incorrectly, it will otherwise be ignored. This eaves the user thinking they set an option when they haven't
  • Secondly, it allows you to provide a short description of each option, which will be printed to the screen when the user requests 'help' for a given Module

// Check the input option for spelling mistakes + provide description
input.check({{"option1", "Short description of option1 [default]"},
             {"option2", "Short description of option2 [default]"}});

• Finally, it's strongly recommended to immediately exit the Module after the check() if 'help' was requested (see example below). This just limits unwanted noise/screen output
• i.e., we generally don't want to actually run the module if we were just requesting help for it

// If we are just requesting 'help', don't run module:
if (input.has_option("help")) {
  return;
}

• Minimal example:

void exampleModule(const IObriefInputBlock &input, const Wavefunction &wf){
 
  input.check({{"option1", "Short description of option1 [default1]"},
             {"option2", "Short description of option2 [default2]"}});
 
  // If we are just requesting 'help', don't run module:
  if (input.has_option("help")) {
    return;
  }
 
  // read in the input options:
  auto option1 = input.get("option1", default1);
  auto option2 = input.get("option2", default2);
  // The variable 'option1' will be set according to the user input
  // If no user input for option1 was given, it will be set to default1
  // See documentation for IObriefInputBlock for more detail
}