ewalds Module Reference

Functions/Subroutines
subroutine, public	ewald_evaluate (ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, pv_coulomb)
	computes the potential and the force from the g-space part of the 1/r potential Ref.: J.-P. Hansen, Enrico Fermi School, 1985 Note: Only the positive G-vectors are used in the sum. More...
subroutine, public	ewald_self (ewald_env, cell, atomic_kind_set, local_particles, e_self, e_neut, charges)
	Computes the self interaction from g-space and the neutralizing background. More...
subroutine, public	ewald_self_atom (ewald_env, atomic_kind_set, local_particles, e_self, charges)
	Computes the self interaction per atom. More...
subroutine, public	ewald_print (iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded)
	... More...

Detailed Description

History

JGH (15-Mar-2001) : New routine ewald_setup (former pme_setup) JGH (23-Mar-2001) : Get rid of global variable ewald_grp

Function/Subroutine Documentation

ewald_evaluate()

subroutine, public ewalds::ewald_evaluate	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(cell_type), pointer	cell,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), dimension(:, :), intent(out)	fg_coulomb,
		real(kind=dp), intent(out)	vg_coulomb,
		real(kind=dp), dimension(:, :), intent(out)	pv_g,
		logical, intent(in)	use_virial,
		real(kind=dp), dimension(:), optional, pointer	charges,
		real(kind=dp), dimension(:), optional, pointer	e_coulomb,
		real(kind=dp), dimension(:, :, :), optional, pointer	pv_coulomb
	)

computes the potential and the force from the g-space part of the 1/r potential Ref.: J.-P. Hansen, Enrico Fermi School, 1985 Note: Only the positive G-vectors are used in the sum.

Parameters

ewald_env	...
ewald_pw	...
cell	...
atomic_kind_set	...
particle_set	...
local_particles	...
fg_coulomb	...
vg_coulomb	...
pv_g	...
use_virial	...
charges	...
e_coulomb	...
pv_coulomb	...

History

JGH (21-Feb-2001) : changed name

Author

CJM

Definition at line 76 of file ewalds.F.

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ewald_self()

subroutine, public ewalds::ewald_self	(	type(ewald_environment_type), pointer	ewald_env,
		type(cell_type), pointer	cell,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), intent(out)	e_self,
		real(kind=dp), intent(out)	e_neut,
		real(kind=dp), dimension(:), pointer	charges
	)

Computes the self interaction from g-space and the neutralizing background.

Parameters

ewald_env	...
cell	...
atomic_kind_set	...
local_particles	...
e_self	...
e_neut	...
charges	...

History

none

Author

CJM

Definition at line 303 of file ewalds.F.

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ewald_self_atom()

subroutine, public ewalds::ewald_self_atom	(	type(ewald_environment_type), pointer	ewald_env,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), dimension(:), intent(inout)	e_self,
		real(kind=dp), dimension(:), pointer	charges
	)

Computes the self interaction per atom.

Parameters

ewald_env	...
atomic_kind_set	...
local_particles	...
e_self	...
charges	...

History

none

Author

JHU from ewald_self

Definition at line 388 of file ewalds.F.

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ewald_print()

subroutine, public ewalds::ewald_print	(	integer, intent(in)	iw,
		real(kind=dp), intent(in)	pot_nonbond,
		real(kind=dp), intent(in)	e_gspace,
		real(kind=dp), intent(in)	e_self,
		real(kind=dp), intent(in)	e_neut,
		real(kind=dp), intent(in)	e_bonded
	)

...

Parameters

iw	...
pot_nonbond	...
e_gspace	...
e_self	...
e_neut	...
e_bonded	...

History

none

Author

CJM

Definition at line 449 of file ewalds.F.

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