Documentation for module pme

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source: pme.F
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public Subroutines/Functions:

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SUBROUTINEpme_evaluate(ewald_env, ewald_pw, box, particle_set, vg_coulomb, fg_coulomb, pv_g, shell_particle_set, core_particle_set, fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop)

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Arguments:
POINTER
:: ewald_env ...
POINTER
:: ewald_pw ...
TYPE(cell_type),
POINTER
:: box ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(out)
:: vg_coulomb ...
REAL(dp),
INTENT(out),
OPTIONAL
:: fg_coulomb(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: pv_g(:,:) ...
OPTIONAL, POINTER
:: shell_particle_set(:) ...
OPTIONAL, POINTER
:: core_particle_set(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: fgshell_coulomb(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: fgcore_coulomb(:,:) ...
LOGICAL,
INTENT(in)
:: use_virial ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...
POINTER
:: atprop ...