methods of pw_env that have dependence on qs_env More...

Functions
subroutine, public	pw_env_create (pw_env, qs_env, external_para_env, error)
	creates a pw_env, if qs_env is given calls pw_env_rebuild
subroutine, public	pw_env_rebuild (pw_env, qs_env, external_para_env, error)
	rebuilds the pw_env data (necessary if cell or cutoffs change)
subroutine	compute_max_radius (radius, pw_env, qs_env, error)
	computes the maximum radius
subroutine	setup_super_ref_grid (super_ref_pw_grid, mt_super_ref_pw_grid, xc_super_ref_pw_grid, cutilev, grid_span, spherical, cell_ref, para_env, input, my_ncommensurate, uf_grid, print_section, error)
	Initialize the super-reference grid for Tuckerman or xc.
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'pw_env_methods'

Detailed Description

methods of pw_env that have dependence on qs_env

History: 10.2002 created [fawzi] JGH (22-Feb-03) PW grid options added 04.2003 added rs grid pools [fawzi] 02.2004 added commensurate grids

Function Documentation

subroutine pw_env_methods::compute_max_radius	(	REAL(KIND=dp),dimension(:),intent(out)	radius,
		TYPE(pw_env_type),pointer	pw_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

computes the maximum radius

Definition at line 604 of file pw_env_methods.f90.

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subroutine,public pw_env_methods::pw_env_create	(	TYPE(pw_env_type),pointer	pw_env,
		TYPE(qs_environment_type),optional,pointer	qs_env,
		TYPE(cp_para_env_type),optional,pointer	external_para_env,
		TYPE(cp_error_type),intent(inout)	error
	)

creates a pw_env, if qs_env is given calls pw_env_rebuild

Parameters:

pw_env	the pw_env that gets created
qs_env	if given it is used to initialize the pw_env
external_para_env	if present, use this one instead of the qs_env one so that e.g. a serial pw_env can be made.
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 104 of file pw_env_methods.f90.

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subroutine,public pw_env_methods::pw_env_rebuild	(	TYPE(pw_env_type),pointer	pw_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),optional,pointer	external_para_env,
		TYPE(cp_error_type),intent(inout)	error
	)

rebuilds the pw_env data (necessary if cell or cutoffs change)

Parameters:

pw_env	the environment to rebuild
qs_env	the qs_env where to get the cell, cutoffs,...
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 150 of file pw_env_methods.f90.

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subroutine pw_env_methods::setup_super_ref_grid	(	TYPE(pw_grid_type),pointer	super_ref_pw_grid,
		TYPE(pw_grid_type),pointer	mt_super_ref_pw_grid,
		TYPE(pw_grid_type),pointer	xc_super_ref_pw_grid,
		REAL(KIND=dp),intent(in)	cutilev,
		INTEGER,intent(in)	grid_span,
		LOGICAL,intent(in)	spherical,
		TYPE(cell_type),pointer	cell_ref,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(section_vals_type),pointer	input,
		INTEGER,intent(in)	my_ncommensurate,
		LOGICAL,intent(in)	uf_grid,
		TYPE(section_vals_type),pointer	print_section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`