[CP2K:2868] real time propagation under DDAPC charge constraint

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Oct 4 16:18:44 CEST 2010


Hi

the DDAPC code was not indended/tested to work with RT-TDDFT.
However, we think the DDAPC restraint might work as is, for the
DDAPC constraint we have serious doubts that it is correct.

regards

Juerg

-----cp... at googlegroups.com wrote: -----

To: cp... at googlegroups.com
From: Hanning Chen <chenh... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 10/02/2010 07:29PM
Subject: [CP2K:2868] real time propagation under DDAPC charge constraint

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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