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Fix segfault when using QM/MM added charges

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Added-charge only periodic potential data should be used instead of whole MM-part data
in corresponding parts of QM/MM code. Fixes #985.
This commit is contained in:
Vladimir Mironov 2020-07-10 13:41:10 +03:00 • committed by GitHub
parent 658a154aac
commit 5eedb3c18e
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2 changed files with 2 additions and 2 deletions
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2
src/qmmm_gpw_energy.F
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@ -294,7 +294,7 @@ CONTAINS
cube_info, para_env, eps_mm_rspace, qmmm_env%added_charges%pgfs, auxbas_grid, &
coarser_grid, qmmm_env%added_charges%potentials, &
mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
per_potentials=qmmm_env%per_potentials, par_scheme=qmmm_env%par_scheme, &
per_potentials=qmmm_env%added_charges%per_potentials, par_scheme=qmmm_env%par_scheme, &
qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells)
END IF
IF (qmmm_env%added_shells%num_mm_atoms .GT. 0) THEN

2
src/qmmm_gpw_forces.F
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@ -540,7 +540,7 @@ CONTAINS
qmmm_env%added_charges%mm_atom_index, qmmm_env%added_charges%num_mm_atoms, &
cube_info, para_env, eps_mm_rspace, auxbas_grid, coarser_grid, qmmm_env%added_charges%pgfs, &
qmmm_env%added_charges%potentials, Forces_added_charges, aug_pools, mm_cell, &
qmmm_env%dOmmOqm, qmmm_env%periodic, qmmm_env%per_potentials, iw, qmmm_env%par_scheme, &
qmmm_env%dOmmOqm, qmmm_env%periodic, qmmm_env%added_charges%per_potentials, iw, qmmm_env%par_scheme, &
qmmm_env%spherical_cutoff, shells)
END IF