qs_dispersion_pairpot Module Reference

Calculation of dispersion using pair potentials. More...

Functions/Subroutines
subroutine, public	qs_dispersion_pairpot_init (atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
	...
subroutine, public	calculate_dispersion_pairpot (qs_env, dispersion_env, energy, calculate_forces, atevdw)
	...

Detailed Description

Calculation of dispersion using pair potentials.

Author

JGH

Function/Subroutine Documentation

qs_dispersion_pairpot_init()

subroutine, public qs_dispersion_pairpot::qs_dispersion_pairpot_init	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_dispersion_type), pointer	dispersion_env,
		type(section_vals_type), optional, pointer	pp_section,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

atomic_kind_set	...
qs_kind_set	...
dispersion_env	...
pp_section	...
para_env	...

Definition at line 97 of file qs_dispersion_pairpot.F.

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calculate_dispersion_pairpot()

subroutine, public qs_dispersion_pairpot::calculate_dispersion_pairpot	(	type(qs_environment_type), pointer	qs_env,
		type(qs_dispersion_type), pointer	dispersion_env,
		real(kind=dp), intent(inout)	energy,
		logical, intent(in)	calculate_forces,
		real(kind=dp), dimension(:), optional	atevdw
	)

...

Parameters

qs_env	...
dispersion_env	...
energy	...
calculate_forces	...
atevdw	...

Definition at line 371 of file qs_dispersion_pairpot.F.

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