Documentation for module qs_dispersion_pairpot

Calculation of dispersion using pair potentials

source: qs_dispersion_pairpot.F
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public Subroutines/Functions:

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SUBROUTINEcalculate_dispersion_pairpot(qs_env, dispersion_env, energy, calculate_forces)

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Arguments:
POINTER
:: qs_env ...
POINTER
:: dispersion_env ...
REAL(dp),
INTENT(out)
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...

SUBROUTINEqs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)

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Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: dispersion_env ...
OPTIONAL, POINTER
:: pp_section ...
POINTER
:: para_env ...

SUBROUTINEqs_scaling_dftd3(s6, sr6, s8, vdw_section)

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Arguments:
REAL(dp),
INTENT(inout)
:: s6 ...
REAL(dp),
INTENT(inout)
:: sr6 ...
REAL(dp),
INTENT(inout)
:: s8 ...
POINTER
:: vdw_section ...

SUBROUTINEqs_scaling_dftd3bj(s6, a1, s8, a2, vdw_section)

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Arguments:
REAL(dp),
INTENT(inout)
:: s6 ...
REAL(dp),
INTENT(inout)
:: a1 ...
REAL(dp),
INTENT(inout)
:: s8 ...
REAL(dp),
INTENT(inout)
:: a2 ...
POINTER
:: vdw_section ...

SUBROUTINEqs_scaling_init(scaling, vdw_section)

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Arguments:
REAL(dp),
INTENT(inout)
:: scaling ...
POINTER
:: vdw_section ...