Documentation for module pw_poisson_methods

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source: pw_poisson_methods.F
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public Subroutines/Functions:

rebuilds all the internal values needed to use the poisson solver
sets cell, grids and parameters used by the poisson solver You should call this at least once (and set everything) before using the poisson solver. Smart, doesn't set the thing twice to the same value Keeps track of the need to rebuild the poisson_env
Solve Poisson equation in a plane wave basis set Obtains electrostatic potential and its derivatives with respect to r from the density

SUBROUTINEpw_poisson_rebuild(poisson_env, density)

rebuilds all the internal values needed to use the poisson solver

Arguments:
POINTER
:: poisson_env the environment to rebuild
TYPE(pw_type),
OPTIONAL, POINTER
:: density ...

SUBROUTINEpw_poisson_set(poisson_env, cell_hmat, parameters, pw_pools, use_level, mt_super_ref_pw_grid, dct_pw_grid, force_rebuild)

sets cell, grids and parameters used by the poisson solver You should call this at least once (and set everything) before using the poisson solver. Smart, doesn't set the thing twice to the same value Keeps track of the need to rebuild the poisson_env

Arguments:
POINTER
:: poisson_env ...
REAL(dp),
INTENT(in),
OPTIONAL
:: cell_hmat(3,3) ...
INTENT(in),
OPTIONAL
:: parameters ...
OPTIONAL, POINTER
:: pw_pools(:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: use_level ...
OPTIONAL, POINTER
:: mt_super_ref_pw_grid ...
OPTIONAL, POINTER
:: dct_pw_grid ...
LOGICAL,
INTENT(in),
OPTIONAL
:: force_rebuild ...

SUBROUTINEpw_poisson_solve(poisson_env, density, ehartree, vhartree, dvhartree, h_stress, rho_core)

Solve Poisson equation in a plane wave basis set Obtains electrostatic potential and its derivatives with respect to r from the density

Arguments:
POINTER
:: poisson_env ...
TYPE(pw_type),
POINTER
:: density ...
REAL(dp),
INTENT(out),
OPTIONAL
:: ehartree ...
TYPE(pw_type),
OPTIONAL, POINTER
:: vhartree ...
TYPE(pw_p_type),
OPTIONAL
:: dvhartree(3) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: h_stress(3,3) ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho_core ...