Searched defs:add_mm_charges (Results 1 – 7 of 7) sorted by relevance
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/qmmm/ |
| H A D | itrf.py | 35 def add_mm_charges(scf_method, atoms_or_coords, charges, unit=None): function
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_create.F | 117 LOGICAL :: add_mm_charges, explicit, & local
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| H A D | qmmm_types_low.F | 204 LOGICAL :: add_mm_charges component
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| H A D | qmmm_init.F | 1267 SUBROUTINE move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, & argument
1271 LOGICAL, INTENT(OUT) :: move_mm_charges, add_mm_charges local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_create.F | 117 LOGICAL :: add_mm_charges, explicit, & local
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| H A D | qmmm_types_low.F | 204 LOGICAL :: add_mm_charges component
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| H A D | qmmm_init.F | 1267 SUBROUTINE move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, & argument
1271 LOGICAL, INTENT(OUT) :: move_mm_charges, add_mm_charges local
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