helium_interactions Module Reference

Methods that handle helium-solvent and helium-helium interactions. More...

Functions/Subroutines
subroutine, public	helium_calc_energy (helium, pint_env)
	Calculate the helium energy (including helium-solute interaction)
real(kind=dp) function, public	helium_total_link_action (helium)
	Computes the total harmonic link action of the helium.
real(kind=dp) function, public	helium_total_pair_action (helium)
	Computes the total pair action of the helium.
real(kind=dp) function, public	helium_total_inter_action (pint_env, helium)
	Computes the total interaction of the helium with the solute.
subroutine, public	helium_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.
subroutine, public	helium_solute_e_f (pint_env, helium, energy)
	Calculate total helium-solute interaction energy and forces.
subroutine, public	helium_intpot_scan (pint_env, helium_env)
	Scan the helium-solute interaction energy within the periodic cell.
elemental real(kind=dp) function, public	helium_vij (r)
	Helium-helium pair interaction potential.

Detailed Description

Methods that handle helium-solvent and helium-helium interactions.

Author

Lukasz Walewski

Date

2009-06-10

Function/Subroutine Documentation

helium_calc_energy()

subroutine, public helium_interactions::helium_calc_energy	(	type(helium_solvent_type), intent(inout)	helium,
		type(pint_env_type), intent(in)	pint_env
	)

Calculate the helium energy (including helium-solute interaction)

Parameters

helium	helium environment
pint_env	path integral environment

History

2009-06 moved I/O out from here [lwalewski]

Author

hforbert

Definition at line 73 of file helium_interactions.F.

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helium_total_link_action()

real(kind=dp) function, public helium_interactions::helium_total_link_action

(

type(helium_solvent_type), intent(in)

helium

)

Computes the total harmonic link action of the helium.

Parameters

helium

...

Returns

...

Date

2016-05-03

Author

Felix Uhl

Definition at line 177 of file helium_interactions.F.

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helium_total_pair_action()

real(kind=dp) function, public helium_interactions::helium_total_pair_action

(

type(helium_solvent_type), intent(inout)

helium

)

Computes the total pair action of the helium.

Parameters

helium

...

Returns

...

Date

2016-05-03

Author

Felix Uhl

Definition at line 214 of file helium_interactions.F.

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helium_total_inter_action()

real(kind=dp) function, public helium_interactions::helium_total_inter_action	(	type(pint_env_type), intent(in)	pint_env,
		type(helium_solvent_type), intent(in)	helium
	)

Computes the total interaction of the helium with the solute.

Parameters

pint_env	...
helium	...

Returns

...

Date

2016-05-03

Author

Felix Uhl

Definition at line 295 of file helium_interactions.F.

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helium_bead_solute_e_f()

subroutine, public helium_interactions::helium_bead_solute_e_f	(	type(pint_env_type), intent(in)	pint_env,
		type(helium_solvent_type), intent(in)	helium,
		integer, intent(in)	helium_part_index,
		integer, intent(in)	helium_slice_index,
		real(kind=dp), dimension(3), intent(in), optional	helium_r_opt,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), dimension(:, :), intent(inout), optional, pointer	force
	)

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

Parameters

pint_env	path integral environment
helium	...
helium_part_index	helium particle index
helium_slice_index	helium time slice index
helium_r_opt	explicit helium bead coordinates (optional)
energy	calculated energy
force	calculated force (if requested)

History

2019-09 Added multiple-time striding in imag. time [cschran] 2023-07-23 Modified to work with NNP solute-solvent interactions [lduran]

Author

Lukasz Walewski

Definition at line 350 of file helium_interactions.F.

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helium_solute_e_f()

subroutine, public helium_interactions::helium_solute_e_f	(	type(pint_env_type), intent(in)	pint_env,
		type(helium_solvent_type), intent(inout)	helium,
		real(kind=dp), intent(out)	energy
	)

Calculate total helium-solute interaction energy and forces.

Parameters

pint_env	path integral environment
helium	...
energy	calculated interaction energy

Author

Lukasz Walewski

Definition at line 447 of file helium_interactions.F.

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helium_intpot_scan()

subroutine, public helium_interactions::helium_intpot_scan	(	type(pint_env_type), intent(in)	pint_env,
		type(helium_solvent_p_type), dimension(:), pointer	helium_env
	)

Scan the helium-solute interaction energy within the periodic cell.

Parameters

pint_env	...
helium_env	...

Date

2014-01-22

History

2016-07-14 Modified to work with independent helium_env [cschran]

Author

Lukasz Walewski

Definition at line 516 of file helium_interactions.F.

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helium_vij()

elemental real(kind=dp) function, public helium_interactions::helium_vij

(

real(kind=dp), intent(in)

r

)

Helium-helium pair interaction potential.

Parameters

r

...

Returns

...

Definition at line 833 of file helium_interactions.F.

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