Naming Conventions

In general, MIRP uses the following naming convention

• All C functions are prefixed with mirp_ (except local, static functions)
• All C++ functions are within the namespace mirp and (and therefore lacking the mirp_ prefix) (except for functions in an anonymous namespace)
• Inputs for creating test files are given a .inp extension, while files with generated data are given a .dat extension.
• Reference files have a .ref extension.

Integral Names

• Integral names are all lower case (ie, eri)
• Where appropriate, integrals that compute single cartesian components should be available and suffixed with an underscore (ie, eri_single)

Passing Data to/from Functions

• In general, functions do not pass data via return (except for small math functions). Functions may return some sort of status.
• Data is output to pointers passed in as arguments rather than through the return value.
• Documentation should be explicit about the size of arrays passed into functions
• Single objects of type arb_t can be passed as output references without a pointer
  • arb_t contains an internal pointer, and structures are pass-by-copy. This is how the arblib library works, so that convention was adopted by MIRP
• Arrays should always be passed by pointer, of course
• Arrays of interval arithmetic types should be passed as arb_ptr or arb_srcptr
• All output variables passed to a function MUST be initialized first
  • Then there is a clear, consistent location for clearing an object (within the same function that initialized it).
  • They should not be required to be zeroed, except in rare cases

Indexing

• Indexing of coefficient arrays for general contractions: the index of the primitive/exponent is the fastest index. (The index is [g*nprim+p] where g is the index of the general contraction and p the index of the primitive).
• Indexing of the output of integrals for generally contracted shells: The cartesian index is the fastest index, followed by the general contraction indicies (from right to left).