[CP2K-user] [CP2K:19639] questions about subtroutine qmmm_added_chrg_forces

[Jürg Hutter]

Hi

yes, looks like a typo to me. The same in qmmm_added_chrg_coord.
If you can verify the obvious fix, we can update the code.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Xianyuan Zhao <sanrorc at gmail.com>
Sent: Thursday, December 7, 2023 2:23 AM
To: cp2k
Subject: [CP2K:19638] questions about subtroutine qmmm_added_chrg_forces

Hi,

I was looking at the source code of the qmmm module of cp2k and trying to understand how IMOMM link scheme is implemented. But I was confused by this subroutine in qmmm_links_methods.F:

Why are Index1 and Index2 assigned to the same index in "added_charges%add_env(i)%Index1"? Would not the last statement wash what the statement above it put in "particles(Index2)%f"?

Thanks!

Regards,

Xianyuan


! **************************************************************************************************
!> \brief correct the forces due to the  added charges in qm/mm link scheme
!> \param qmmm_env ...
!> \param particles ...
!> \par History
!>      01.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
   SUBROUTINE qmmm_added_chrg_forces(qmmm_env, particles)
      TYPE(qmmm_env_qm_type), POINTER                    :: qmmm_env
      TYPE(particle_type), DIMENSION(:), POINTER         :: particles

      INTEGER                                            :: I, Index1, Index2
      REAL(KIND=dp)                                      :: alpha
      TYPE(add_set_type), POINTER                        :: added_charges

      added_charges => qmmm_env%added_charges

      DO i = 1, added_charges%num_mm_atoms
         Index1 = added_charges%add_env(i)%Index1
         Index2 = added_charges%add_env(i)%Index1
         alpha = added_charges%add_env(i)%alpha
         particles(Index1)%f = particles(Index1)%f + alpha*added_charges%added_particles(i)%f
         particles(Index2)%f = particles(Index2)%f + (1.0_dp - alpha)*added_charges%added_particles(i)%f
      END DO

   END SUBROUTINE qmmm_added_chrg_forces



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