Documentation for module ps_implicit_types

Types containing essential information for running implicit (iterative) Poisson solver

source: ps_implicit_types.F
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public Types:

ps_implicit_type
...
ps_implicit_parameters
...

public Subroutines/Functions:

Deallocates ps_implicit

Parameters:

INTEGER
:: mixed_bc = 1
INTEGER
:: mixed_periodic_bc = 2
INTEGER
:: neumann_bc = 3
INTEGER
:: periodic_bc = 0

public Types:

TYPE :: ps_implicit_parameters

...


INTEGER
:: boundary_condition ...
LOGICAL
:: zero_initial_guess ...
INTEGER
:: max_iter ...
REAL(dp)
:: tol ...
REAL(dp)
:: omega ...
INTEGER
:: neumann_directions ...

TYPE :: ps_implicit_type

...


LOGICAL
:: do_dbc_cube ...
POINTER :: dielectric ...
TYPE(dct_type)
:: dct_env ...
TYPE(pw_type),
POINTER :: initial_guess ...
TYPE(pw_type),
POINTER :: v_eps ...
TYPE(pw_type),
POINTER :: cstr_charge ...
REAL(dp),
DIMENSION(:), POINTER :: initial_lambda => NULL() ...
REAL(dp)
:: ehartree ...
REAL(dp)
:: electric_enthalpy ...
INTEGER
:: times_called ...
DIMENSION(:), POINTER :: contacts => NULL() ...
REAL(dp),
DIMENSION(:,:), POINTER :: qs => NULL() ...
REAL(dp),
DIMENSION(:,:), POINTER :: rinv => NULL() ...
REAL(dp),
DIMENSION(:,:), POINTER :: b => NULL() ...
REAL(dp),
DIMENSION(:,:), POINTER :: bt => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: v_d => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: osc_frac => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: frequency => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: phase => NULL() ...
INTEGER,
DIMENSION(:), POINTER :: idx_1dto3d => NULL() ...

SUBROUTINEps_implicit_release(ps_implicit_env, ps_implicit_params, pw_pool)

Deallocates ps_implicit

Arguments:
POINTER
:: ps_implicit_env the implicit_env to be deallocated
INTENT(inout)
:: ps_implicit_params implicit env parameters
INTENT(in),
OPTIONAL, POINTER
:: pw_pool pool of plane-wave grid