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Searched refs:qm_index (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_util.F170 particles_mm(qm_index)%v(1) = ABS(particles_mm(qm_index)%v(1))
172 particles_mm(qm_index)%v(1) = -ABS(particles_mm(qm_index)%v(1))
178 particles_mm(qm_index)%v(2) = ABS(particles_mm(qm_index)%v(2))
180 particles_mm(qm_index)%v(2) = -ABS(particles_mm(qm_index)%v(2))
186 particles_mm(qm_index)%v(3) = ABS(particles_mm(qm_index)%v(3))
263 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
269 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
276 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
282 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
289 particles_mm(qm_index)%f(3) = particles_mm(qm_index)%f(3) + &
[all …]
H A Dqmmm_links_methods.F53 n_imomm, qm_index local
61 qm_index = my_link%qm_index
65 IF (qm_atom_index(ip) == qm_index) EXIT
69 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
103 n_imomm, qm_index local
111 qm_index = my_link%qm_index
115 IF (qm_atom_index(ip) == qm_index) EXIT
119 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
H A Dqmmm_init.F317 INTEGER :: i, iw, mm_index, qm_index local
331 qm_index = qmmm_links%imomm(I)%link%qm_index
335 "QM INDEX:", qm_index, "MM INDEX:", mm_index, "ALPHA:", alpha
341 qm_index = qmmm_links%pseudo(I)%link%qm_index
344 "QM INDEX:", qm_index, "MM INDEX:", mm_index
1158 nlinks, qm_index local
1194 … CALL section_vals_val_get(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
1198 qmmm_links%imomm(n_imomm)%link%qm_index = qm_index
1238 … CALL section_vals_val_get(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
1240 qmmm_links%pseudo(n_pseudo)%link%qm_index = qm_index
H A Dtopology_util.F102 old_mol, output_unit, qm_index, unique_mol local
398 … CALL section_vals_val_get(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
401 qm_index = wrk(qm_index)
403 … CALL section_vals_val_set(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
H A Dqmmm_types_low.F108 INTEGER :: qm_index, mm_index component
120 INTEGER :: qm_index, mm_index component
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_util.F170 particles_mm(qm_index)%v(1) = ABS(particles_mm(qm_index)%v(1))
172 particles_mm(qm_index)%v(1) = -ABS(particles_mm(qm_index)%v(1))
178 particles_mm(qm_index)%v(2) = ABS(particles_mm(qm_index)%v(2))
180 particles_mm(qm_index)%v(2) = -ABS(particles_mm(qm_index)%v(2))
186 particles_mm(qm_index)%v(3) = ABS(particles_mm(qm_index)%v(3))
263 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
269 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
276 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
282 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
289 particles_mm(qm_index)%f(3) = particles_mm(qm_index)%f(3) + &
[all …]
H A Dqmmm_links_methods.F53 n_imomm, qm_index local
61 qm_index = my_link%qm_index
65 IF (qm_atom_index(ip) == qm_index) EXIT
69 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
103 n_imomm, qm_index local
111 qm_index = my_link%qm_index
115 IF (qm_atom_index(ip) == qm_index) EXIT
119 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
H A Dqmmm_init.F317 INTEGER :: i, iw, mm_index, qm_index local
331 qm_index = qmmm_links%imomm(I)%link%qm_index
335 "QM INDEX:", qm_index, "MM INDEX:", mm_index, "ALPHA:", alpha
341 qm_index = qmmm_links%pseudo(I)%link%qm_index
344 "QM INDEX:", qm_index, "MM INDEX:", mm_index
1158 nlinks, qm_index local
1194 … CALL section_vals_val_get(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
1198 qmmm_links%imomm(n_imomm)%link%qm_index = qm_index
1238 … CALL section_vals_val_get(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
1240 qmmm_links%pseudo(n_pseudo)%link%qm_index = qm_index
H A Dtopology_util.F102 old_mol, output_unit, qm_index, unique_mol local
398 … CALL section_vals_val_get(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
401 qm_index = wrk(qm_index)
403 … CALL section_vals_val_set(qmmm_link_section, "QM_INDEX", i_rep_section=ikind, i_val=qm_index)
H A Dqmmm_types_low.F108 INTEGER :: qm_index, mm_index component
120 INTEGER :: qm_index, mm_index component