ewald_methods_tb Module Reference

Calculation of Ewald contributions in DFTB. More...

Functions/Subroutines
subroutine, public	tb_spme_evaluate (ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge, calculate_forces, virial, use_virial)
	...
subroutine, public	tb_ewald_overlap (gmcharge, mcharge, alpha, n_list, virial, use_virial)
	...
subroutine, public	tb_spme_zforce (ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge)
	...

Detailed Description

Calculation of Ewald contributions in DFTB.

Author

JGH

Function/Subroutine Documentation

tb_spme_evaluate()

subroutine, public ewald_methods_tb::tb_spme_evaluate	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(cell_type), pointer	box,
		real(kind=dp), dimension(:, :), intent(inout)	gmcharge,
		real(kind=dp), dimension(:), intent(in)	mcharge,
		logical, intent(in)	calculate_forces,
		type(virial_type), pointer	virial,
		logical, intent(in)	use_virial
	)

...

Parameters

ewald_env	...
ewald_pw	...
particle_set	...
box	...
gmcharge	...
mcharge	...
calculate_forces	...
virial	...
use_virial	...

Definition at line 82 of file ewald_methods_tb.F.

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tb_ewald_overlap()

subroutine, public ewald_methods_tb::tb_ewald_overlap	(	real(kind=dp), dimension(:, :), intent(inout)	gmcharge,
		real(kind=dp), dimension(:), intent(in)	mcharge,
		real(kind=dp), intent(in)	alpha,
		type(neighbor_list_set_p_type), dimension(:), pointer	n_list,
		type(virial_type), pointer	virial,
		logical, intent(in)	use_virial
	)

...

Parameters

gmcharge	...
mcharge	...
alpha	...
n_list	...
virial	...
use_virial	...

Definition at line 290 of file ewald_methods_tb.F.

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tb_spme_zforce()

subroutine, public ewald_methods_tb::tb_spme_zforce	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(cell_type), pointer	box,
		real(kind=dp), dimension(:, :), intent(inout)	gmcharge,
		real(kind=dp), dimension(:), intent(in)	mcharge
	)

...

Parameters

ewald_env	...
ewald_pw	...
particle_set	...
box	...
gmcharge	...
mcharge	...

Definition at line 354 of file ewald_methods_tb.F.

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