Documentation for module cp_ddapc_types

contains information regarding the decoupling/recoupling method of Bloechl

source: cp_ddapc_types.F
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public Types:

cp_ddapc_type
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cp_ddapc_ewald_type
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public Subroutines/Functions:

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public Types:

TYPE :: cp_ddapc_ewald_type

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LOGICAL
:: do_decoupling ...
LOGICAL
:: do_qmmm_periodic_decpl ...
LOGICAL
:: do_solvation ...
LOGICAL
:: do_property ...
LOGICAL
:: do_restraint ...
POINTER :: ewald_section ...
POINTER :: pw_pool_qm ...
POINTER :: pw_pool_mm ...
POINTER :: pw_grid_qm ...
POINTER :: pw_grid_mm ...
TYPE(pw_type),
POINTER :: coeff_qm ...
TYPE(pw_type),
POINTER :: coeff_mm ...

TYPE :: cp_ddapc_type

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INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
REAL(dp)
:: c0 ...
REAL(dp),
DIMENSION(:,:), POINTER :: ami ...
REAL(dp),
DIMENSION(:,:), POINTER :: md ...
REAL(dp),
DIMENSION(:,:), POINTER :: mr ...
REAL(dp),
DIMENSION(:,:), POINTER :: mt ...
REAL(dp),
DIMENSION(:,:), POINTER :: ms ...
REAL(dp),
POINTER, DIMENSION(:,:) :: gfunc ...
REAL(dp),
POINTER, DIMENSION(:) :: w ...

SUBROUTINEcp_ddapc_create(cp_para_env, cp_ddapc_env, cp_ddapc_ewald, particle_set, radii, cell, super_cell, rho_tot_g, gcut, iw2, vol, force_env_section)

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Arguments:
POINTER
:: cp_para_env ...
POINTER
:: cp_ddapc_env ...
POINTER
:: cp_ddapc_ewald ...
POINTER
:: particle_set(:) ...
REAL(dp),
POINTER
:: radii(:) ...
TYPE(cell_type),
POINTER
:: cell ...
TYPE(cell_type),
POINTER
:: super_cell ...
TYPE(pw_type),
POINTER
:: rho_tot_g ...
REAL(dp),
INTENT(in)
:: gcut ...
INTEGER,
INTENT(in)
:: iw2 ...
REAL(dp),
INTENT(in)
:: vol ...
POINTER
:: force_env_section ...

SUBROUTINEcp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)

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Arguments:
POINTER
:: cp_ddapc_ewald ...
LOGICAL,
INTENT(in)
:: qmmm_decoupl ...
TYPE(cell_type),
POINTER
:: qm_cell ...
POINTER
:: force_env_section ...
POINTER
:: subsys_section ...
POINTER
:: para_env ...

SUBROUTINEcp_ddapc_ewald_release(cp_ddapc_ewald)

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Arguments:
POINTER
:: cp_ddapc_ewald ...

SUBROUTINEcp_ddapc_release(cp_ddapc_env)

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Arguments:
POINTER
:: cp_ddapc_env ...

SUBROUTINEcp_ddapc_retain(cp_ddapc_env)

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Arguments:
POINTER
:: cp_ddapc_env ...