real time propagation under DDAPC charge constraint

Hanning Chen chenh... at gmail.com
Sat Oct 2 19:29:18 CEST 2010


Dear CP2K developers,

  I am trying to run a real-time propagation under DDAPC charge constraint.
It seems to me that the following lines of codes in "qs_ks_methods.F" are
still executed, and thus update the ks_env%v_hartree_rspace to apply the
constraint. Am I right ?

  Thanks.

Hanning


"qs_ks_methods.F"

      ! In case decouple periodic images and/or apply restraints to charges
       IF (do_ddapc) THEN
          CALL qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace,
v_hartree_gspace,&
               v_spin_ddapc_rest_r, energy, calculate_forces, ks_env,
ks_matrix,    &
               just_energy, ddapc_restraint_is_spin, explicit_potential,
error)
       ELSE
          explicit_potential      = .FALSE.
          ddapc_restraint_is_spin = .FALSE.
          IF (.NOT. just_energy) THEN
             CALL pw_transfer(v_hartree_gspace%pw,
ks_env%v_hartree_rspace%pw, error=error)
             CALL pw_scale(ks_env%v_hartree_rspace%pw,
ks_env%v_hartree_rspace%pw%pw_grid%dvol,&
                  error=error)
          END IF
       END IF
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