Documentation for module helium_interactions

Methods that handle helium-solvent and helium-helium interactions

source: helium_interactions.F
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public Subroutines/Functions:

Calculate general helium-solute interaction energy (and forces) between one helium bead and the corresponding solute time slice.
Calculate the helium energy (including helium-solute interaction)
Scan the helium-solute interaction energy within the periodic cell
Calculate total helium-solute interaction energy and forces.
Computes the total interaction of the helium with the solute
Computes the total harmonic link action of the helium
Computes the total pair action of the helium

SUBROUTINEhelium_bead_solute_e_f(pint_env, helium, helium_part_index, helium_slice_index, helium_r_opt, energy, force)

Calculate general helium-solute interaction energy (and forces) between one helium bead and the corresponding solute time slice.

Arguments:
POINTER
:: pint_env path integral environment
POINTER
:: helium ...
INTEGER,
INTENT(in)
:: helium_part_index helium particle index
INTEGER,
INTENT(in)
:: helium_slice_index helium time slice index
REAL(dp),
INTENT(in),
OPTIONAL
:: helium_r_opt(3) explicit helium bead coordinates (optional)
REAL(dp),
INTENT(out)
:: energy calculated energy
REAL(dp),
INTENT(out),
OPTIONAL, POINTER
:: force(:,:) calculated force (if requested)

SUBROUTINEhelium_calc_energy(helium, pint_env)

Calculate the helium energy (including helium-solute interaction)

Arguments:
POINTER
:: helium helium environment
POINTER
:: pint_env path integral environment

SUBROUTINEhelium_intpot_scan(pint_env, helium_env)

Scan the helium-solute interaction energy within the periodic cell

Arguments:
POINTER
:: pint_env ...
POINTER
:: helium_env(:) ...

SUBROUTINEhelium_solute_e_f(pint_env, helium, energy)

Calculate total helium-solute interaction energy and forces.

Arguments:
POINTER
:: pint_env path integral environment
POINTER
:: helium ...
REAL(dp),
INTENT(out)
:: energy calculated interaction energy

FUNCTIONhelium_total_inter_action(pint_env, helium)

Computes the total interaction of the helium with the solute

Return Value ::
REAL(dp)
Arguments:
POINTER
:: pint_env ...
POINTER
:: helium ...

FUNCTIONhelium_total_pair_action(helium)

Computes the total pair action of the helium

Return Value ::
REAL(dp)
Arguments:
POINTER
:: helium ...