Public Member Functions
subroutine	dielectric_compute_periodic_r3d_rs (dielectric, diel_rs_grid, pw_pool, rho, rho_core)
	evaluates the dielectric constant

subroutine	dielectric_compute_neumann_r3d_rs (dielectric, diel_rs_grid, pw_pool_orig, dct_pw_grid, neumann_directions, recv_msgs_bnds, dests_expand, srcs_expand, flipg_stat, bounds_shftd, rho, rho_core)
	evaluates the dielectric constant for non-periodic (Neumann-type) boundaries

subroutine	dielectric_compute_periodic_c1d_gs (dielectric, diel_rs_grid, pw_pool, rho, rho_core)
	evaluates the dielectric constant

subroutine	dielectric_compute_neumann_c1d_gs (dielectric, diel_rs_grid, pw_pool_orig, dct_pw_grid, neumann_directions, recv_msgs_bnds, dests_expand, srcs_expand, flipg_stat, bounds_shftd, rho, rho_core)
	evaluates the dielectric constant for non-periodic (Neumann-type) boundaries

Detailed Description

Definition at line 49 of file dielectric_methods.F.

Member Function/Subroutine Documentation

subroutine dielectric_methods::dielectric_compute::dielectric_compute_periodic_r3d_rs	(	type(dielectric_type), intent(inout), pointer	dielectric,
		type(realspace_grid_type), pointer	diel_rs_grid,
		type(pw_pool_type), intent(in), pointer	pw_pool,
		type(pw_r3d_rs_type), intent(in)	rho,
		type(pw_c1d_gs_type), intent(in), optional	rho_core
	)

evaluates the dielectric constant

Parameters

dielectric	the dielectric data type to be initialized
diel_rs_grid	real space grid for finite difference derivative
pw_pool	pool of plane wave grid
rho	electronic density
rho_core	core density

History: 06.2014 created [Hossein Bani-Hashemian] 12.2014 added finite difference derivatives [Hossein Bani-Hashemian] 07.2015 density-independent dielectric regions [Hossein Bani-Hashemian]

Definition at line 474 of file dielectric_methods.F.

Here is the call graph for this function:

subroutine dielectric_methods::dielectric_compute::dielectric_compute_neumann_r3d_rs	(	type(dielectric_type), intent(inout), pointer	dielectric,
		type(realspace_grid_type), pointer	diel_rs_grid,
		type(pw_pool_type), intent(in), pointer	pw_pool_orig,
		type(pw_grid_type), intent(in), pointer	dct_pw_grid,
		integer, intent(in)	neumann_directions,
		integer, dimension(:, :, :), intent(in), pointer	recv_msgs_bnds,
		integer, dimension(:), intent(in), pointer	dests_expand,
		integer, dimension(:), intent(in), pointer	srcs_expand,
		integer, dimension(:), intent(in), pointer	flipg_stat,
		integer, dimension(2, 3), intent(in)	bounds_shftd,
		type(pw_r3d_rs_type), intent(in)	rho,
		type(pw_c1d_gs_type), intent(in), optional	rho_core
	)

evaluates the dielectric constant for non-periodic (Neumann-type) boundaries

Parameters

dielectric	the dielectric data type to be initialized
diel_rs_grid	real space grid for finite difference derivative
pw_pool_orig	pool of plane wave grid
dct_pw_grid	...
neumann_directions	...
recv_msgs_bnds	bounds of the messages to be received (pw_expand)
dests_expand	list of the destination processes (pw_expand)
srcs_expand	list of the source processes (pw_expand)
flipg_stat	flipping status for the received data chunks (pw_expand)
bounds_shftd	bounds of the original grid shifted to have g0 in the middle of the cell (pw_expand)
rho	electronic density
rho_core	core density

Definition at line 649 of file dielectric_methods.F.

Here is the call graph for this function:

subroutine dielectric_methods::dielectric_compute::dielectric_compute_periodic_c1d_gs	(	type(dielectric_type), intent(inout), pointer	dielectric,
		type(realspace_grid_type), pointer	diel_rs_grid,
		type(pw_pool_type), intent(in), pointer	pw_pool,
		type(pw_c1d_gs_type), intent(in)	rho,
		type(pw_c1d_gs_type), intent(in), optional	rho_core
	)

evaluates the dielectric constant

Parameters

dielectric	the dielectric data type to be initialized
diel_rs_grid	real space grid for finite difference derivative
pw_pool	pool of plane wave grid
rho	electronic density
rho_core	core density

History: 06.2014 created [Hossein Bani-Hashemian] 12.2014 added finite difference derivatives [Hossein Bani-Hashemian] 07.2015 density-independent dielectric regions [Hossein Bani-Hashemian]

Definition at line 112 of file dielectric_methods.F.

Here is the call graph for this function:

subroutine dielectric_methods::dielectric_compute::dielectric_compute_neumann_c1d_gs	(	type(dielectric_type), intent(inout), pointer	dielectric,
		type(realspace_grid_type), pointer	diel_rs_grid,
		type(pw_pool_type), intent(in), pointer	pw_pool_orig,
		type(pw_grid_type), intent(in), pointer	dct_pw_grid,
		integer, intent(in)	neumann_directions,
		integer, dimension(:, :, :), intent(in), pointer	recv_msgs_bnds,
		integer, dimension(:), intent(in), pointer	dests_expand,
		integer, dimension(:), intent(in), pointer	srcs_expand,
		integer, dimension(:), intent(in), pointer	flipg_stat,
		integer, dimension(2, 3), intent(in)	bounds_shftd,
		type(pw_c1d_gs_type), intent(in)	rho,
		type(pw_c1d_gs_type), intent(in), optional	rho_core
	)

evaluates the dielectric constant for non-periodic (Neumann-type) boundaries

Parameters

dielectric	the dielectric data type to be initialized
diel_rs_grid	real space grid for finite difference derivative
pw_pool_orig	pool of plane wave grid
dct_pw_grid	...
neumann_directions	...
recv_msgs_bnds	bounds of the messages to be received (pw_expand)
dests_expand	list of the destination processes (pw_expand)
srcs_expand	list of the source processes (pw_expand)
flipg_stat	flipping status for the received data chunks (pw_expand)
bounds_shftd	bounds of the original grid shifted to have g0 in the middle of the cell (pw_expand)
rho	electronic density
rho_core	core density

Definition at line 287 of file dielectric_methods.F.

Here is the call graph for this function:

The documentation for this interface was generated from the following file: