Documentation for module pair_potential

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source: pair_potential.F
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public Subroutines/Functions:

Prescreening of the effective bonds evaluations. linear scaling algorithm
creates the splines for the potentials

SUBROUTINEget_nonbond_storage(spline_env, potparm, atomic_kind_set, do_zbl, shift_cutoff)

Prescreening of the effective bonds evaluations. linear scaling algorithm

Arguments:
POINTER
:: spline_env ...
POINTER
:: potparm ...
POINTER
:: atomic_kind_set(:) ...
LOGICAL,
INTENT(in)
:: do_zbl ...
LOGICAL,
INTENT(in)
:: shift_cutoff ...

SUBROUTINEspline_nonbond_control(spline_env, potparm, atomic_kind_set, eps_spline, max_energy, rlow_nb, emax_spline, npoints, iw, iw2, iw3, do_zbl, shift_cutoff, nonbonded_type)

creates the splines for the potentials

Arguments:
POINTER
:: spline_env ...
POINTER
:: potparm ...
POINTER
:: atomic_kind_set(:) ...
REAL(dp),
INTENT(in)
:: eps_spline ...
REAL(dp),
INTENT(in)
:: max_energy ...
REAL(dp),
INTENT(in)
:: rlow_nb ...
REAL(dp),
INTENT(in)
:: emax_spline ...
INTEGER,
INTENT(in)
:: npoints ...
INTEGER,
INTENT(in)
:: iw ...
INTEGER,
INTENT(in)
:: iw2 ...
INTEGER,
INTENT(in)
:: iw3 ...
LOGICAL,
INTENT(in)
:: do_zbl ...
LOGICAL,
INTENT(in)
:: shift_cutoff ...
CHARACTER(*),
INTENT(in)
:: nonbonded_type ...