Searched refs:se_kind_mm (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_se_forces.F | 110 NULLIFY (se_kind_a, se_kind_mm, particles_qm)
138 CALL semi_empirical_create(se_kind_mm)
139 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
140 itype = get_se_type(se_kind_mm%typ)
167 se_kind_mm, &
187 se_kind_mm, &
228 CALL semi_empirical_release(se_kind_mm)
257 SUBROUTINE deriv_se_qmmm_matrix_low(p_block_a, se_kind_a, se_kind_mm, & argument
302 se_kind_mm%zeff = mm_charges(Imm)
306 se_kind_mm%zeff = se_kind_mm%zeff*sph_chrg_factor
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| H A D | qmmm_se_energy.F | 116 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
123 NULLIFY (se_kind_a, se_kind_mm, se_taper, particles_qm, ks_env, sab_orb)
172 CALL semi_empirical_create(se_kind_mm)
173 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
174 itype = get_se_type(se_kind_mm%typ)
196 se_kind_mm, &
214 se_kind_mm, &
234 CALL semi_empirical_release(se_kind_mm)
318 se_kind_mm%zeff = mm_charges(Imm)
322 se_kind_mm%zeff = se_kind_mm%zeff*sph_chrg_factor
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_se_forces.F | 110 NULLIFY (se_kind_a, se_kind_mm, particles_qm)
138 CALL semi_empirical_create(se_kind_mm)
139 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
140 itype = get_se_type(se_kind_mm%typ)
167 se_kind_mm, &
187 se_kind_mm, &
228 CALL semi_empirical_release(se_kind_mm)
257 SUBROUTINE deriv_se_qmmm_matrix_low(p_block_a, se_kind_a, se_kind_mm, & argument
302 se_kind_mm%zeff = mm_charges(Imm)
306 se_kind_mm%zeff = se_kind_mm%zeff*sph_chrg_factor
[all …]
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| H A D | qmmm_se_energy.F | 116 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
123 NULLIFY (se_kind_a, se_kind_mm, se_taper, particles_qm, ks_env, sab_orb)
172 CALL semi_empirical_create(se_kind_mm)
173 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
174 itype = get_se_type(se_kind_mm%typ)
196 se_kind_mm, &
214 se_kind_mm, &
234 CALL semi_empirical_release(se_kind_mm)
318 se_kind_mm%zeff = mm_charges(Imm)
322 se_kind_mm%zeff = se_kind_mm%zeff*sph_chrg_factor
[all …]
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