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A tomic S imulation P ackage I n C ++

A tomic S imulation P ackage I n C ++. Motivations. How to test new methods in molecular chemistry ?. Existing Codes Powerful but not easy to use. Specialized. Black Boxes. No development environment for the subject. This is the purpose of ASPIC. Toolboxes and Modules.

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A tomic S imulation P ackage I n C ++

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  1. Atomic Simulation Package In C++

  2. Motivations How to test new methods in molecular chemistry ? • Existing Codes • Powerful but not easy to use. • Specialized. • Black Boxes. No development environment for the subject. This is the purpose of ASPIC.

  3. Toolboxes and Modules. For Analysis we provide Toolboxes. • Small « black boxes ». • Simple input. • Provides re-usable output. For development we provide Modules. • Subset of classes (Library) • Use of interfaces enable independency of the modules. • Use whatever you need and develop only what ‘s new.

  4. Object Programming. For a more easy to learn code objects are used. • Access information thru methods : no storage knowledge. • Inheritents : re-use code properly. • Unity of sense : one object is should be self consistent.

  5. Documentation A effort is given on documentation. • API (application programming interface). • Code samples.

  6. Generalized Integration Methods for Chemistry Module de calcul pour d’ intégrales en chimie moléculaire.

  7. Fonctions de Bases.

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