Documentation for module cp_ddapc

Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys. Vol. 103 pp. 7422-7428)

source: cp_ddapc.F
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public Subroutines/Functions:

Routine to couple/decouple periodic images with the Bloechl scheme
Set of methods using DDAPC charges

SUBROUTINEcp_ddapc_apply_cd(qs_env, rho_tot_gspace, energy, v_hartree_gspace, calculate_forces, itype_of_density)

Routine to couple/decouple periodic images with the Bloechl scheme

Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type)
:: rho_tot_gspace ...
REAL(dp),
INTENT(inout)
:: energy ...
TYPE(pw_p_type)
:: v_hartree_gspace ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calculate_forces ...
CHARACTER(*)
:: itype_of_density ...

SUBROUTINEqs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy)

Set of methods using DDAPC charges

Arguments:
POINTER
:: qs_env ...
POINTER
:: auxbas_pw_pool ...
TYPE(pw_p_type)
:: rho_tot_gspace ...
TYPE(pw_p_type)
:: v_hartree_gspace ...
TYPE(pw_p_type)
:: v_spin_ddapc_rest_r ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: ks_matrix(:,:) ...
LOGICAL,
INTENT(in)
:: just_energy ...