Documentation for module ps_implicit_methods

The implicit (generalized) Poisson solver

source: ps_implicit_methods.F
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public Subroutines/Functions:

implicit Poisson solver for mixed boundary conditions (Neumann + Dirichlet)
implicit Poisson solver for mixed-periodic boundary conditions (periodic + Dirichlet)
implicit Poisson solver: zero-average solution of the Poisson equation subject to homogeneous Neumann boundary conditions
implicit Poisson solver for periodic boundary conditions
Creates implicit Poisson solver environment

SUBROUTINEimplicit_poisson_solver_mixed(poisson_env, density, v_new, electric_enthalpy)

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

Arguments:
POINTER
:: poisson_env poisson environment
TYPE(pw_type),
INTENT(in),
POINTER
:: density electron density
TYPE(pw_type),
INTENT(inout),
POINTER
:: v_new electrostatic potential
REAL(dp),
INTENT(out),
OPTIONAL
:: electric_enthalpy electric enthalpy

SUBROUTINEimplicit_poisson_solver_mixed_periodic(poisson_env, density, v_new, electric_enthalpy)

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

Arguments:
POINTER
:: poisson_env poisson environment
TYPE(pw_type),
INTENT(in),
POINTER
:: density electron density
TYPE(pw_type),
INTENT(inout),
POINTER
:: v_new electrostatic potential
REAL(dp),
INTENT(out),
OPTIONAL
:: electric_enthalpy electric enthalpy

SUBROUTINEimplicit_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

Arguments:
POINTER
:: poisson_env poisson environment
TYPE(pw_type),
INTENT(in),
POINTER
:: density electron density
TYPE(pw_type),
INTENT(inout),
POINTER
:: v_new electrostatic potential
REAL(dp),
INTENT(out),
OPTIONAL
:: ehartree Hartree energy

SUBROUTINEimplicit_poisson_solver_periodic(poisson_env, density, v_new, ehartree)

implicit Poisson solver for periodic boundary conditions

Arguments:
POINTER
:: poisson_env poisson environment
TYPE(pw_type),
INTENT(in),
POINTER
:: density electron density
TYPE(pw_type),
INTENT(inout),
POINTER
:: v_new electrostatic potential
REAL(dp),
INTENT(out),
OPTIONAL
:: ehartree Hartree energy

SUBROUTINEps_implicit_create(pw_pool, poisson_params, dct_pw_grid, green, ps_implicit_env)

Creates implicit Poisson solver environment

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