Documentation for module hirshfeld_methods

Calculate Hirshfeld charges and related functions

source: hirshfeld_methods.F
Loading...

public Subroutines/Functions:

...
...
creates kind specific shape functions for Hirshfeld charges
...

SUBROUTINEcomp_hirshfeld_charges(qs_env, hirshfeld_env, charges)

...

Arguments:
POINTER
:: qs_env ...
POINTER
:: hirshfeld_env ...
REAL(dp),
INTENT(inout)
:: charges(:,:) ...

SUBROUTINEcomp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, ounit)

...

Arguments:
POINTER
:: qs_env ...
POINTER
:: hirshfeld_env ...
REAL(dp),
INTENT(inout)
:: charges(:,:) ...
INTEGER,
INTENT(in)
:: ounit ...

SUBROUTINEcreate_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, radius, radii_list)

creates kind specific shape functions for Hirshfeld charges

Arguments:
POINTER
:: hirshfeld_env the env that holds information about Hirshfeld
POINTER
:: qs_kind_set(:) the qs_kind_set
POINTER
:: atomic_kind_set(:) the atomic_kind_set
REAL(dp),
OPTIONAL
:: radius optional radius parameter to use for all atomic kinds
REAL(dp),
OPTIONAL, POINTER
:: radii_list(:) optional list of radii to use for different atomic kinds

SUBROUTINEwrite_hirshfeld_charges(charges, hirshfeld_env, particle_set, qs_kind_set, unit_nr)

...

Arguments:
REAL(dp),
INTENT(inout)
:: charges(:,:) ...
POINTER
:: hirshfeld_env ...
POINTER
:: particle_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(in)
:: unit_nr ...