Documentation for module atomic_kind_types

Define the atomic kind types and their sub types

source: atomic_kind_types.F
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public Types:

atomic_kind_type
Provides all information about an atomic kind

public Subroutines/Functions:

Destructor routine for a set of atomic kinds
Get attributes of an atomic kind.
Get attributes of an atomic kind set.
FUNCTION
LOGICAL PURE
is_hydrogen (atomic_kind)
Determines if the atomic_kind is HYDROGEN
Set the components of an atomic kind data set.

public Types:

TYPE :: atomic_kind_type

Provides all information about an atomic kind


POINTER :: fist_potential => NULL() ...
:: name = "" ...
CHARACTER(2)
:: element_symbol = "" ...
REAL(dp)
:: mass = 0.0_DP ...
INTEGER
:: kind_number = -1 ...
INTEGER
:: natom = -1 ...
INTEGER,
DIMENSION(:), POINTER :: atom_list => NULL() ...
LOGICAL
:: shell_active = .FALSE. ...
POINTER :: shell => NULL() ...
POINTER :: damping => NULL() ...

SUBROUTINEdeallocate_atomic_kind_set(atomic_kind_set)

Destructor routine for a set of atomic kinds

Arguments:
POINTER
:: atomic_kind_set(:) ...

SUBROUTINEget_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.

Arguments:
:: atomic_kind ...
OPTIONAL, POINTER
:: fist_potential ...
CHARACTER(2),
INTENT(out),
OPTIONAL
:: element_symbol ...
INTENT(out),
OPTIONAL
:: name ...
REAL(dp),
INTENT(out),
OPTIONAL
:: mass ...
INTEGER,
INTENT(out),
OPTIONAL
:: kind_number ...
INTEGER,
INTENT(out),
OPTIONAL
:: natom ...
INTEGER,
OPTIONAL, POINTER
:: atom_list(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: rcov ...
REAL(dp),
INTENT(out),
OPTIONAL
:: rvdw ...
INTEGER,
INTENT(out),
OPTIONAL
:: z ...
REAL(dp),
INTENT(out),
OPTIONAL
:: qeff ...
REAL(dp),
INTENT(out),
OPTIONAL
:: apol ...
REAL(dp),
INTENT(out),
OPTIONAL
:: cpol ...
REAL(dp),
INTENT(out),
OPTIONAL
:: mm_radius ...
OPTIONAL, POINTER
:: shell ...
LOGICAL,
INTENT(out),
OPTIONAL
:: shell_active ...
OPTIONAL, POINTER
:: damping ...

SUBROUTINEget_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.

Arguments:
POINTER
:: atomic_kind_set(:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: atom_of_kind(:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: kind_of(:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: natom_of_kind(:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: maxatom ...
INTEGER,
INTENT(out),
OPTIONAL
:: natom ...
INTEGER,
INTENT(out),
OPTIONAL
:: nshell ...
LOGICAL,
INTENT(out),
OPTIONAL
:: fist_potential_present ...
LOGICAL,
INTENT(out),
OPTIONAL
:: shell_present ...
LOGICAL,
INTENT(out),
OPTIONAL
:: shell_adiabatic ...
LOGICAL,
INTENT(out),
OPTIONAL
:: shell_check_distance ...
LOGICAL,
INTENT(out),
OPTIONAL
:: damping_present ...

PURE FUNCTIONis_hydrogen(atomic_kind)

Determines if the atomic_kind is HYDROGEN

Return Value ::
LOGICAL
Arguments:
POINTER
:: atomic_kind ...

SUBROUTINEset_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.

Arguments:
POINTER
:: atomic_kind ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: element_symbol ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: name ...
REAL(dp),
INTENT(in),
OPTIONAL
:: mass ...
INTEGER,
INTENT(in),
OPTIONAL
:: kind_number ...
INTEGER,
INTENT(in),
OPTIONAL
:: natom ...
INTEGER,
INTENT(in),
OPTIONAL
:: atom_list(:) ...
OPTIONAL, POINTER
:: fist_potential ...
OPTIONAL, POINTER
:: shell ...
LOGICAL,
INTENT(in),
OPTIONAL
:: shell_active ...
OPTIONAL, POINTER
:: damping ...