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Searched refs:particles_all (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_image_charge.F418 ra(:) = pbc(qmmm_env%image_charge_pot%particles_all(atom_a)%r, cell) &
419 - pbc(qmmm_env%image_charge_pot%particles_all(atom_b)%r, cell) &
420 + pbc(qmmm_env%image_charge_pot%particles_all(atom_ref)%r, cell)
423 ra(:) = pbc(qmmm_env%image_charge_pot%particles_all(atom_a)%r, cell)
547 ra(:) = pbc(qmmm_env%image_charge_pot%particles_all(atom_a)%r, cell)
817 ra(:, iatom) = qmmm_env%image_charge_pot%particles_all(atom_a)%r(:)
H A Dqmmm_types_low.F184 TYPE(particle_type), DIMENSION(:), POINTER :: particles_all component
812 image_charge_pot%particles_all, &
H A Dqs_collocate_density.F1038 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)
1144 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)
H A Dqmmm_init.F820 qmmm_env%image_charge_pot%particles_all => subsys_mm%particles%els
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_image_charge.F418 ra(:) = pbc(qmmm_env%image_charge_pot%particles_all(atom_a)%r, cell) &
419 - pbc(qmmm_env%image_charge_pot%particles_all(atom_b)%r, cell) &
420 + pbc(qmmm_env%image_charge_pot%particles_all(atom_ref)%r, cell)
423 ra(:) = pbc(qmmm_env%image_charge_pot%particles_all(atom_a)%r, cell)
542 ra(:) = pbc(qmmm_env%image_charge_pot%particles_all(atom_a)%r, cell)
806 ra(:, iatom) = qmmm_env%image_charge_pot%particles_all(atom_a)%r(:)
H A Dqmmm_types_low.F184 TYPE(particle_type), DIMENSION(:), POINTER :: particles_all component
812 image_charge_pot%particles_all, &
H A Dqmmm_init.F820 qmmm_env%image_charge_pot%particles_all => subsys_mm%particles%els
H A Dqs_collocate_density.F1074 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)
1174 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)