/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_util.F | 170 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 D | qmmm_links_methods.F | 53 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 D | qmmm_init.F | 317 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 D | topology_util.F | 102 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 D | qmmm_types_low.F | 108 INTEGER :: qm_index, mm_index component 120 INTEGER :: qm_index, mm_index component
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_util.F | 170 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 D | qmmm_links_methods.F | 53 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 D | qmmm_init.F | 317 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 D | topology_util.F | 102 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 D | qmmm_types_low.F | 108 INTEGER :: qm_index, mm_index component 120 INTEGER :: qm_index, mm_index component
|