Documentation for module qmmm_util

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source: qmmm_util.F
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public Subroutines/Functions:

Apply translation to the full system in order to center the QM system into the QM box
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Apply QM quadratic walls in order to avoid QM atoms escaping from the QM Box
Apply reflective QM walls in order to avoid QM atoms escaping from the QM Box
wrap positions (with mm periodicity)
Computes a spherical cutoff factor for the QMMM interactions

SUBROUTINEapply_qmmm_translate(qmmm_env)

Apply translation to the full system in order to center the QM system into the QM box

Arguments:
POINTER
:: qmmm_env ...

SUBROUTINEapply_qmmm_unwrap(subsys_mm, subsys_qm, qm_atom_index, saved_pos)

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Arguments:
POINTER
:: subsys_mm ...
OPTIONAL, POINTER
:: subsys_qm ...
INTEGER,
OPTIONAL, POINTER
:: qm_atom_index(:) ...
REAL(dp),
ALLOCATABLE
:: saved_pos(:,:) ...

SUBROUTINEapply_qmmm_walls(qmmm_env)

Apply QM quadratic walls in order to avoid QM atoms escaping from the QM Box

Arguments:
POINTER
:: qmmm_env ...

SUBROUTINEapply_qmmm_walls_reflective(force_env)

Apply reflective QM walls in order to avoid QM atoms escaping from the QM Box

Arguments:
POINTER
:: force_env ...

SUBROUTINEapply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)

wrap positions (with mm periodicity)

Arguments:
POINTER
:: subsys_mm ...
TYPE(cell_type),
POINTER
:: mm_cell ...
OPTIONAL, POINTER
:: subsys_qm ...
INTEGER,
OPTIONAL, POINTER
:: qm_atom_index(:) ...
REAL(dp),
ALLOCATABLE
:: saved_pos(:,:) ...

SUBROUTINEspherical_cutoff_factor(spherical_cutoff, rij, factor)

Computes a spherical cutoff factor for the QMMM interactions

Arguments:
REAL(dp),
INTENT(in)
:: spherical_cutoff(2) ...
REAL(dp),
INTENT(in)
:: rij(3) ...
REAL(dp),
INTENT(out)
:: factor ...