ewald_environment_types Module Reference

Data Types
type	ewald_environment_type
	to build arrays of pointers More...

Functions/Subroutines
subroutine, public	ewald_env_get (ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
	Purpose: Get the EWALD environment.
subroutine, public	ewald_env_set (ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
	Purpose: Set the EWALD environment.
subroutine, public	ewald_env_create (ewald_env, para_env)
	allocates and intitializes a ewald_env
subroutine, public	ewald_env_release (ewald_env)
	releases the given ewald_env (see doc/ReferenceCounting.html)
subroutine, public	read_ewald_section (ewald_env, ewald_section)
	Purpose: read the EWALD section.
subroutine, public	read_ewald_section_tb (ewald_env, ewald_section, hmat, silent, pset)
	Purpose: read the EWALD section for TB methods.

Detailed Description

History

JGH FEB-13-2007 : Distributed/replicated realspace grids Teodoro Laino [tlaino] - University of Zurich - 12.2007

Author

CJM NOV-30-2003

Function/Subroutine Documentation

ewald_env_get()

subroutine, public ewald_environment_types::ewald_env_get	(	type(ewald_environment_type), intent(in)	ewald_env,
		integer, optional	ewald_type,
		real(kind=dp), optional	alpha,
		real(kind=dp), optional	eps_pol,
		real(kind=dp), optional	epsilon,
		integer, dimension(3), optional	gmax,
		integer, optional	ns_max,
		integer, optional	o_spline,
		type(mp_comm_type), intent(out), optional	group,
		type(mp_para_env_type), optional, pointer	para_env,
		type(section_vals_type), optional, pointer	poisson_section,
		real(kind=dp), optional	precs,
		real(kind=dp), optional	rcut,
		logical, intent(out), optional	do_multipoles,
		integer, intent(out), optional	max_multipole,
		integer, intent(out), optional	do_ipol,
		integer, intent(out), optional	max_ipol_iter,
		real(kind=dp), dimension(:, :, :), optional, pointer	interaction_cutoffs,
		real(kind=dp), dimension(3, 3), optional	cell_hmat
	)

Purpose: Get the EWALD environment.

Parameters

ewald_env	the pointer to the ewald_env
ewald_type	...
alpha	...
eps_pol	...
epsilon	...
gmax	...
ns_max	...
o_spline	...
group	...
para_env	...
poisson_section	...
precs	...
rcut	...
do_multipoles	...
max_multipole	...
do_ipol	...
max_ipol_iter	...
interaction_cutoffs	...
cell_hmat	...

History

11/03

Author

CJM

Definition at line 120 of file ewald_environment_types.F.

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ewald_env_set()

subroutine, public ewald_environment_types::ewald_env_set	(	type(ewald_environment_type), intent(inout)	ewald_env,
		integer, optional	ewald_type,
		real(kind=dp), optional	alpha,
		real(kind=dp), optional	epsilon,
		real(kind=dp), optional	eps_pol,
		integer, dimension(3), optional	gmax,
		integer, optional	ns_max,
		real(kind=dp), optional	precs,
		integer, optional	o_spline,
		type(mp_para_env_type), optional, pointer	para_env,
		type(section_vals_type), optional, pointer	poisson_section,
		real(kind=dp), dimension(:, :, :), optional, pointer	interaction_cutoffs,
		real(kind=dp), dimension(3, 3), optional	cell_hmat
	)

Purpose: Set the EWALD environment.

Parameters

ewald_env	the pointer to the ewald_env
ewald_type	...
alpha	...
epsilon	...
eps_pol	...
gmax	...
ns_max	...
precs	...
o_spline	...
para_env	...
poisson_section	...
interaction_cutoffs	...
cell_hmat	...

History

11/03

Author

CJM

Definition at line 178 of file ewald_environment_types.F.

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ewald_env_create()

subroutine, public ewald_environment_types::ewald_env_create	(	type(ewald_environment_type), intent(out)	ewald_env,
		type(mp_para_env_type), pointer	para_env
	)

allocates and intitializes a ewald_env

Parameters

ewald_env	the object to create
para_env	...

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 221 of file ewald_environment_types.F.

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ewald_env_release()

subroutine, public ewald_environment_types::ewald_env_release

(

type(ewald_environment_type), intent(inout)

ewald_env

)

releases the given ewald_env (see doc/ReferenceCounting.html)

Parameters

ewald_env

the object to release

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 238 of file ewald_environment_types.F.

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read_ewald_section()

subroutine, public ewald_environment_types::read_ewald_section	(	type(ewald_environment_type), intent(inout)	ewald_env,
		type(section_vals_type), pointer	ewald_section
	)

Purpose: read the EWALD section.

Parameters

ewald_env	the pointer to the ewald_env
ewald_section	...

Author

Teodoro Laino [tlaino] -University of Zurich - 2005

Definition at line 255 of file ewald_environment_types.F.

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read_ewald_section_tb()

subroutine, public ewald_environment_types::read_ewald_section_tb	(	type(ewald_environment_type), intent(inout)	ewald_env,
		type(section_vals_type), pointer	ewald_section,
		real(kind=dp), dimension(3, 3), intent(in)	hmat,
		logical, intent(in), optional	silent,
		character(len=*), optional	pset
	)

Purpose: read the EWALD section for TB methods.

Parameters

ewald_env	the pointer to the ewald_env
ewald_section	...
hmat	...
silent	...
pset	...

Author

JGH

Definition at line 388 of file ewald_environment_types.F.

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