mqc_basis_utils Module

Provides utilities for normalizing basis set names and locating basis set files

Normalization rules: * -> s (e.g., 6-31G* -> 6-31Gs) + -> p (e.g., 6-31+G -> 6-31pG) (d,p) -> dp (remove parentheses and commas)

Uses

- mqc_error
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Used by

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Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses.
Where possible, edges connecting nodes are given different colours to make them easier to distinguish in large graphs.

Functions

public pure function normalize_basis_name(basis_name) result(normalized)

Normalize basis set name to filename-safe format

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	basis_name

Return Value character(len=:), allocatable

Subroutines

public subroutine find_basis_file(basis_name, filename, error)

Find basis set file using normalized name

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	basis_name
character(len=:),	intent(out),		allocatable	::	filename
type(error_t),	intent(out)			::	error