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Searched refs:qmmm_env_mm (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_create.F145 NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
168 CALL qmmm_env_mm_create(qmmm_env_mm)
172 qmmm_env_mm, &
180 qmmm_env_mm%qm_atom_index => qm_atom_index
181 qmmm_env_mm%mm_link_atoms => mm_link_atoms
182 qmmm_env_mm%mm_link_scale_factor => mm_link_scale_factor
183 qmmm_env_mm%fist_scale_charge_link => fist_scale_charge_link
184 qmmm_env_mm%qmmm_coupl_type = qmmm_coupl_type
185 qmmm_env_mm%qmmm_link = qmmm_link
234 CALL fist_env_set(fist_env, qmmm=.TRUE., qmmm_env=qmmm_env_mm)
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H A Dtopology_util.F129 IF (PRESENT(qmmm) .AND. PRESENT(qmmm_env_mm)) my_qmmm = qmmm
356 CPASSERT(SIZE(qmmm_env_mm%qm_atom_index) /= 0)
357 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
359 DO iatm = 1, SIZE(qmmm_env_mm%qm_atom_index)
362 qmmm_env_mm%qm_atom_index = qm_atom_index
363 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
383 IF (qmmm_env_mm%qmmm_link) THEN
385 CPASSERT(SIZE(qmmm_env_mm%mm_link_atoms) > 0)
387 DO iatm = 1, SIZE(qmmm_env_mm%mm_link_atoms)
390 qmmm_env_mm%mm_link_atoms = mm_link_atoms
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_create.F145 NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
168 CALL qmmm_env_mm_create(qmmm_env_mm)
172 qmmm_env_mm, &
180 qmmm_env_mm%qm_atom_index => qm_atom_index
181 qmmm_env_mm%mm_link_atoms => mm_link_atoms
182 qmmm_env_mm%mm_link_scale_factor => mm_link_scale_factor
183 qmmm_env_mm%fist_scale_charge_link => fist_scale_charge_link
184 qmmm_env_mm%qmmm_coupl_type = qmmm_coupl_type
185 qmmm_env_mm%qmmm_link = qmmm_link
234 CALL fist_env_set(fist_env, qmmm=.TRUE., qmmm_env=qmmm_env_mm)
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H A Dtopology_util.F129 IF (PRESENT(qmmm) .AND. PRESENT(qmmm_env_mm)) my_qmmm = qmmm
356 CPASSERT(SIZE(qmmm_env_mm%qm_atom_index) /= 0)
357 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
359 DO iatm = 1, SIZE(qmmm_env_mm%qm_atom_index)
362 qmmm_env_mm%qm_atom_index = qm_atom_index
363 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
383 IF (qmmm_env_mm%qmmm_link) THEN
385 CPASSERT(SIZE(qmmm_env_mm%mm_link_atoms) > 0)
387 DO iatm = 1, SIZE(qmmm_env_mm%mm_link_atoms)
390 qmmm_env_mm%mm_link_atoms = mm_link_atoms
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