Documentation for module qs_interactions

Calculate the interaction radii for the operator matrix calculation.

source: qs_interactions.F
Loading...

public Subroutines/Functions:

Initialize all the atomic kind radii for a given threshold value.
...
...
Write the radii of the core charge distributions to the output unit.
Write the radii of the one center projector
Write the orbital basis function radii to the output unit.
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH, local part) to the logical unit number "output_unit".
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to the logical unit number "output_unit".

SUBROUTINEinit_interaction_radii(qs_control, atomic_kind_set, qs_kind_set)

Initialize all the atomic kind radii for a given threshold value.

Arguments:
INTENT(in)
:: qs_control ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...

SUBROUTINEinit_interaction_radii_orb_basis(orb_basis_set, eps_pgf_orb, eps_pgf_short)

...

Arguments:
POINTER
:: orb_basis_set ...
REAL(dp),
INTENT(in)
:: eps_pgf_orb ...
REAL(dp),
INTENT(in),
OPTIONAL
:: eps_pgf_short ...

SUBROUTINEinit_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)

...

Arguments:
POINTER
:: se_control ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...

SUBROUTINEwrite_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)

Write the radii of the core charge distributions to the output unit.

Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...

SUBROUTINEwrite_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)

Write the radii of the one center projector

Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...

SUBROUTINEwrite_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)

Write the orbital basis function radii to the output unit.

Arguments:
CHARACTER(*)
:: basis ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...

SUBROUTINEwrite_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)

Write the radii of the exponential functions of the Goedecker pseudopotential (GTH, local part) to the logical unit number "output_unit".

Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...

SUBROUTINEwrite_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)

Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to the logical unit number "output_unit".

Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...