Documentation for module ewald_environment_types

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source: ewald_environment_types.F
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public Types:

ewald_environment_type
to build arrays of pointers

public Subroutines/Functions:

allocates and intitializes a ewald_env
Purpose: Get the EWALD environment.
releases the given ewald_env (see doc/ReferenceCounting.html)
retains the given ewald_env (see doc/ReferenceCounting.html)
Purpose: Set the EWALD environment.
Purpose: read the EWALD section

public Types:

TYPE :: ewald_environment_type

to build arrays of pointers


INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
LOGICAL
:: do_multipoles ...
INTEGER
:: do_ipol ...
INTEGER
:: max_multipole ...
INTEGER
:: max_ipol_iter ...
INTEGER
:: ewald_type ...
INTEGER
:: gmax ...
INTEGER
:: ns_max ...
INTEGER
:: o_spline ...
REAL(dp)
:: precs ...
REAL(dp)
:: alpha ...
REAL(dp)
:: rcut ...
REAL(dp)
:: epsilon ...
REAL(dp)
:: eps_pol ...
POINTER :: para_env ...
POINTER :: poisson_section ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: interaction_cutoffs ...
REAL(dp),
DIMENSION(3,3) :: cell_hmat = -1.0_DP ...

SUBROUTINEewald_env_create(ewald_env, para_env)

allocates and intitializes a ewald_env

Arguments:
POINTER
:: ewald_env the object to create
POINTER
:: para_env ...

SUBROUTINEewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, id_nr, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)

Purpose: Get the EWALD environment.

Arguments:
POINTER
:: ewald_env the pointer to the ewald_env
INTEGER,
OPTIONAL
:: ewald_type ...
REAL(dp),
OPTIONAL
:: alpha ...
REAL(dp),
OPTIONAL
:: eps_pol ...
REAL(dp),
OPTIONAL
:: epsilon ...
INTEGER,
OPTIONAL
:: gmax(3) ...
INTEGER,
OPTIONAL
:: ns_max ...
INTEGER,
OPTIONAL
:: o_spline ...
INTEGER,
OPTIONAL
:: group ...
OPTIONAL, POINTER
:: para_env ...
INTEGER,
INTENT(out),
OPTIONAL
:: id_nr ...
OPTIONAL, POINTER
:: poisson_section ...
REAL(dp),
OPTIONAL
:: precs ...
REAL(dp),
OPTIONAL
:: rcut ...
LOGICAL,
INTENT(out),
OPTIONAL
:: do_multipoles ...
INTEGER,
INTENT(out),
OPTIONAL
:: max_multipole ...
INTEGER,
INTENT(out),
OPTIONAL
:: do_ipol ...
INTEGER,
INTENT(out),
OPTIONAL
:: max_ipol_iter ...
REAL(dp),
OPTIONAL, POINTER
:: interaction_cutoffs(:,:,:) ...
REAL(dp),
OPTIONAL
:: cell_hmat(3,3) ...

SUBROUTINEewald_env_release(ewald_env)

releases the given ewald_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: ewald_env the object to release

SUBROUTINEewald_env_retain(ewald_env)

retains the given ewald_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: ewald_env the object to retain

SUBROUTINEewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, id_nr, poisson_section, interaction_cutoffs, cell_hmat)

Purpose: Set the EWALD environment.

Arguments:
POINTER
:: ewald_env the pointer to the ewald_env
INTEGER,
OPTIONAL
:: ewald_type ...
REAL(dp),
OPTIONAL
:: alpha ...
REAL(dp),
OPTIONAL
:: epsilon ...
REAL(dp),
OPTIONAL
:: eps_pol ...
INTEGER,
OPTIONAL
:: gmax(3) ...
INTEGER,
OPTIONAL
:: ns_max ...
REAL(dp),
OPTIONAL
:: precs ...
INTEGER,
OPTIONAL
:: o_spline ...
OPTIONAL, POINTER
:: para_env ...
INTEGER,
INTENT(in),
OPTIONAL
:: id_nr ...
OPTIONAL, POINTER
:: poisson_section ...
REAL(dp),
OPTIONAL, POINTER
:: interaction_cutoffs(:,:,:) ...
REAL(dp),
OPTIONAL
:: cell_hmat(3,3) ...

SUBROUTINEread_ewald_section(ewald_env, ewald_section)

Purpose: read the EWALD section

Arguments:
POINTER
:: ewald_env the pointer to the ewald_env
POINTER
:: ewald_section ...