ps_implicit_methods Module Reference

The implicit (generalized) Poisson solver. More...

Functions/Subroutines
subroutine, public	ps_implicit_create (pw_pool, poisson_params, dct_pw_grid, green, ps_implicit_env)
	Creates implicit Poisson solver environment. More...
subroutine, public	implicit_poisson_solver_periodic (poisson_env, density, v_new, ehartree)
	implicit Poisson solver for periodic boundary conditions More...
subroutine, public	implicit_poisson_solver_neumann (poisson_env, density, v_new, ehartree)
	implicit Poisson solver: zero-average solution of the Poisson equation subject to homogeneous Neumann boundary conditions More...
subroutine, public	implicit_poisson_solver_mixed_periodic (poisson_env, density, v_new, electric_enthalpy)
	implicit Poisson solver for mixed-periodic boundary conditions (periodic + Dirichlet) More...
subroutine, public	implicit_poisson_solver_mixed (poisson_env, density, v_new, electric_enthalpy)
	implicit Poisson solver for mixed boundary conditions (Neumann + Dirichlet) More...

Detailed Description

The implicit (generalized) Poisson solver.

History

06.2014 created [Hossein Bani-Hashemian] 11.2015 - dealt with missing grid points of periodic grids while performing dct;

• revised solver for Neumann and mixed boundary setups.

Author

Hossein Bani-Hashemian

Function/Subroutine Documentation

ps_implicit_create()

subroutine, public ps_implicit_methods::ps_implicit_create	(	type(pw_pool_type), intent(in), pointer	pw_pool,
		type(pw_poisson_parameter_type), intent(inout)	poisson_params,
		type(pw_grid_type), intent(in), pointer	dct_pw_grid,
		type(greens_fn_type), intent(in), pointer	green,
		type(ps_implicit_type), intent(inout), pointer	ps_implicit_env
	)

Creates implicit Poisson solver environment.

Parameters

pw_pool	pool of pw grid
poisson_params	poisson_env parameters
dct_pw_grid	discrete cosine transform (extended) grid
green	green function for FFT based inverse Laplacian
ps_implicit_env	implicit env to be created

History

06.2014 created [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 87 of file ps_implicit_methods.F.

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implicit_poisson_solver_periodic()

subroutine, public ps_implicit_methods::implicit_poisson_solver_periodic	(	type(pw_poisson_type), intent(in)	poisson_env,
		type(pw_r3d_rs_type), intent(in)	density,
		type(pw_r3d_rs_type), intent(inout)	v_new,
		real(dp), intent(out), optional	ehartree
	)

implicit Poisson solver for periodic boundary conditions

Parameters

poisson_env	poisson environment
density	electron density
v_new	electrostatic potential
ehartree	Hartree energy

History

07.2014 created [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 186 of file ps_implicit_methods.F.

implicit_poisson_solver_neumann()

subroutine, public ps_implicit_methods::implicit_poisson_solver_neumann	(	type(pw_poisson_type), intent(in)	poisson_env,
		type(pw_r3d_rs_type), intent(in)	density,
		type(pw_r3d_rs_type), intent(inout)	v_new,
		real(dp), intent(out), optional	ehartree
	)

implicit Poisson solver: zero-average solution of the Poisson equation subject to homogeneous Neumann boundary conditions

Parameters

poisson_env	poisson environment
density	electron density
v_new	electrostatic potential
ehartree	Hartree energy

History

02.2015 created [Hossein Bani-Hashemian] 11.2015 revised [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 324 of file ps_implicit_methods.F.

implicit_poisson_solver_mixed_periodic()

subroutine, public ps_implicit_methods::implicit_poisson_solver_mixed_periodic	(	type(pw_poisson_type), intent(in)	poisson_env,
		type(pw_r3d_rs_type), intent(in)	density,
		type(pw_r3d_rs_type), intent(inout)	v_new,
		real(dp), intent(out), optional	electric_enthalpy
	)

implicit Poisson solver for mixed-periodic boundary conditions (periodic + Dirichlet)

Parameters

poisson_env	poisson environment
density	electron density
v_new	electrostatic potential
electric_enthalpy	electric enthalpy

History

07.2014 created [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 497 of file ps_implicit_methods.F.

implicit_poisson_solver_mixed()

subroutine, public ps_implicit_methods::implicit_poisson_solver_mixed	(	type(pw_poisson_type), intent(in)	poisson_env,
		type(pw_r3d_rs_type), intent(in)	density,
		type(pw_r3d_rs_type), intent(inout)	v_new,
		real(dp), intent(out), optional	electric_enthalpy
	)

implicit Poisson solver for mixed boundary conditions (Neumann + Dirichlet)

Parameters

poisson_env	poisson environment
density	electron density
v_new	electrostatic potential
electric_enthalpy	electric enthalpy

History

10.2014 created [Hossein Bani-Hashemian] 11.2015 revised [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 759 of file ps_implicit_methods.F.

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