atomic_kind_types.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	atomic_kind_types::atomic_kind_type
	Provides all information about an atomic kind. More...

Modules
module	atomic_kind_types
	Define the atomic kind types and their sub types.

Functions/Subroutines
subroutine, public	atomic_kind_types::deallocate_atomic_kind_set (atomic_kind_set)
	Destructor routine for a set of atomic kinds.
subroutine, public	atomic_kind_types::get_atomic_kind (atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
	Get attributes of an atomic kind.
subroutine, public	atomic_kind_types::get_atomic_kind_set (atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
	Get attributes of an atomic kind set.
subroutine, public	atomic_kind_types::set_atomic_kind (atomic_kind, element_symbol, name, mass, kind_number, natom, atom_list, fist_potential, shell, shell_active, damping)
	Set the components of an atomic kind data set.
elemental logical function, public	atomic_kind_types::is_hydrogen (atomic_kind)
	Determines if the atomic_kind is HYDROGEN.