/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_cp2k.F | 124 CALL reallocate(atom_info%id_atmname, 1, newsize) 143 IF (natom > SIZE(atom_info%id_atmname)) THEN 148 CALL reallocate(atom_info%id_atmname, 1, newsize) 166 atom_info%id_atmname(natom) = str2id(s2s(ptable(ian)%symbol)) 169 atom_info%id_atmname(natom) = str2id(s2s(string)) 192 … atom_info%id_molname(natom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(natom)))//TRIM(string))) 197 atom_info%id_element(natom) = atom_info%id_atmname(natom) 202 TRIM(id2str(atom_info%id_atmname(natom))), atom_info%r(1:3, natom), & 215 CALL reallocate(atom_info%id_atmname, 1, natom)
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H A D | topology_xyz.F | 96 CALL reallocate(atom_info%id_atmname, 1, natom) 103 ELSE IF (natom > SIZE(atom_info%id_atmname)) THEN 124 atom_info%id_atmname(j) = str2id(s2s(ptable(ian)%symbol)) 127 atom_info%id_atmname(j) = str2id(s2s(strtmp)) 131 …atom_info%id_molname(j) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(j)))//TRIM(my_default_index)… 134 atom_info%id_element(j) = atom_info%id_atmname(j) 139 TRIM(id2str(atom_info%id_atmname(j))), &
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H A D | topology_xtl.F | 110 CALL reallocate(atom_info%id_atmname, 1, nblock) 199 CALL reallocate(atom_info%id_atmname, 1, newsize) 209 atom_info%id_atmname(natom) = str2id(strtmp) 213 atom_info%id_element(natom) = atom_info%id_atmname(natom) 253 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 286 CALL reallocate(atom_info%id_atmname, 1, newsize) 294 atom_info%id_atmname(natom) = atom_info%id_atmname(ii) 308 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 318 CALL reallocate(atom_info%id_atmname, 1, natom)
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H A D | topology_cif.F | 123 CALL reallocate(atom_info%id_atmname, 1, nblock) 191 CALL reallocate(atom_info%id_atmname, 1, newsize) 208 atom_info%id_atmname(natom) = str2id(strtmp) 212 atom_info%id_element(natom) = atom_info%id_atmname(natom) 262 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 314 CALL reallocate(atom_info%id_atmname, 1, newsize) 322 atom_info%id_atmname(natom) = atom_info%id_atmname(ii) 337 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 347 CALL reallocate(atom_info%id_atmname, 1, natom)
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H A D | qmmm_topology_util.F | 70 … qmmm_index_in_range = (MAXVAL(qmmm_env%qm_atom_index) <= SIZE(topology%atom_info%id_atmname)) & 74 topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)) = & 75 … str2id(s2s("_QM_"//TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)))))) 87 topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm)) = & 88 …str2id(s2s(TRIM(prefix_lnk)//TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm…
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H A D | cp_subsys_methods.F | 325 CPASSERT(.NOT. ASSOCIATED(topology%atom_info%id_atmname)) 330 ALLOCATE (topology%atom_info%r(3, nat), topology%atom_info%id_atmname(nat), & 338 topology%atom_info%id_atmname(iat) = str2id(s2s(sub_atom_kind_name(iat))) 339 topology%atom_info%id_molname(iat) = topology%atom_info%id_atmname(iat) 340 topology%atom_info%id_resname(iat) = topology%atom_info%id_atmname(iat) 344 id_ = INDEX(id2str(topology%atom_info%id_atmname(iat)), "_") - 1 345 IF (id_ == -1) id_ = LEN_TRIM(id2str(topology%atom_info%id_atmname(iat))) 346 strtmp1 = id2str(topology%atom_info%id_atmname(iat))
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H A D | topology_pdb.F | 129 CALL reallocate(atom_info%id_atmname, 1, nblock) 161 IF (natom > SIZE(atom_info%id_atmname)) THEN 166 CALL reallocate(atom_info%id_atmname, 1, newsize) 179 atom_info%id_atmname(natom) = str2id(s2s(strtmp)) 216 atom_info%id_element(natom) = atom_info%id_atmname(natom) 222 TRIM(id2str(atom_info%id_atmname(natom))), & 249 CALL reallocate(atom_info%id_atmname, 1, natom) 348 my_tag1 = id2str(atom_info%id_atmname(i)); ldum = qmmm_ff_precond_only_qm(my_tag1)
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H A D | topology_multiple_unit_cell.F | 88 CALL reallocate(topology%atom_info%id_atmname, 1, natoms) 109 topology%atom_info%id_atmname(n + m) = topology%atom_info%id_atmname(m)
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H A D | atoms_input.F | 148 atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1))) 162 CALL reallocate(atom_info%id_atmname, 1, natom) 177 atom_info%id_atmname(iatom) = default_id 204 atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1))) 229 …atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_defaul… 232 atom_info%id_element(iatom) = atom_info%id_atmname(iatom)
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H A D | topology_gromos.F | 196 CALL reallocate(atom_info%id_atmname, 1, natom_prev + natom) 210 atom_info%id_atmname(index_now) = str2id(s2s(namearray1(itemp))) 544 CALL reallocate(atom_info%id_atmname, 1, offset + nsolvent*natom) 552 atom_info%id_atmname(index_now) = str2id(s2s(namearray1(na(iatom)))) 669 CALL reallocate(atom_info%id_atmname, 1, nblock) 707 CALL reallocate(atom_info%id_atmname, 1, newsize) 719 atom_info%id_atmname(natom) = str2id(s2s(strtmp2)) 721 atom_info%id_element(natom) = atom_info%id_atmname(natom) 749 atom_info%id_atmname(natom) = str2id(strtmp2) 751 atom_info%id_element(natom) = atom_info%id_atmname(natom) [all …]
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H A D | topology_types.F | 36 INTEGER, DIMENSION(:), POINTER :: id_atmname component 253 NULLIFY (topology%atom_info%id_atmname) 411 IF (ASSOCIATED(topology%atom_info%id_atmname)) THEN 412 DEALLOCATE (topology%atom_info%id_atmname) 790 IF (ASSOCIATED(atom_info%id_atmname)) THEN 791 DEALLOCATE (atom_info%id_atmname)
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H A D | topology_util.F | 163 map_atom_type(I) = atom_info%id_atmname(i) 319 tlabel_atmname(iatm) = id2str(atom_info%id_atmname(location)) 337 atom_info%id_atmname(iatm) = str2id(tlabel_atmname(iatm)) 986 atmname_upper = id2str(atom_info%id_atmname(iatom)) 1089 IF (atom_info%id_atmname(iatom) /= & 1090 atom_info%id_atmname(first + loc_counter - 1)) THEN 1096 … " expected atom name="//TRIM(id2str(atom_info%id_atmname(first + loc_counter - 1)))// & 1097 " found="//TRIM(id2str(atom_info%id_atmname(iatom))))
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H A D | topology.F | 205 topology%atom_info%id_atmname(:) = topology%atom_info%id_element(:) 333 check = SIZE(topology%atom_info%id_element) == SIZE(topology%atom_info%id_atmname) 335 topology%atom_info%id_element = topology%atom_info%id_atmname 373 CALL check_subsys_element(element0, id2str(topology%atom_info%id_atmname(i)), my_element, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_cp2k.F | 124 CALL reallocate(atom_info%id_atmname, 1, newsize) 143 IF (natom > SIZE(atom_info%id_atmname)) THEN 148 CALL reallocate(atom_info%id_atmname, 1, newsize) 166 atom_info%id_atmname(natom) = str2id(s2s(ptable(ian)%symbol)) 169 atom_info%id_atmname(natom) = str2id(s2s(string)) 192 … atom_info%id_molname(natom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(natom)))//TRIM(string))) 197 atom_info%id_element(natom) = atom_info%id_atmname(natom) 202 TRIM(id2str(atom_info%id_atmname(natom))), atom_info%r(1:3, natom), & 215 CALL reallocate(atom_info%id_atmname, 1, natom)
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H A D | topology_xyz.F | 96 CALL reallocate(atom_info%id_atmname, 1, natom) 103 ELSE IF (natom > SIZE(atom_info%id_atmname)) THEN 124 atom_info%id_atmname(j) = str2id(s2s(ptable(ian)%symbol)) 127 atom_info%id_atmname(j) = str2id(s2s(strtmp)) 131 …atom_info%id_molname(j) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(j)))//TRIM(my_default_index)… 134 atom_info%id_element(j) = atom_info%id_atmname(j) 139 TRIM(id2str(atom_info%id_atmname(j))), &
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H A D | topology_xtl.F | 110 CALL reallocate(atom_info%id_atmname, 1, nblock) 199 CALL reallocate(atom_info%id_atmname, 1, newsize) 209 atom_info%id_atmname(natom) = str2id(strtmp) 213 atom_info%id_element(natom) = atom_info%id_atmname(natom) 253 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 286 CALL reallocate(atom_info%id_atmname, 1, newsize) 294 atom_info%id_atmname(natom) = atom_info%id_atmname(ii) 308 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 318 CALL reallocate(atom_info%id_atmname, 1, natom)
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H A D | topology_cif.F | 123 CALL reallocate(atom_info%id_atmname, 1, nblock) 191 CALL reallocate(atom_info%id_atmname, 1, newsize) 208 atom_info%id_atmname(natom) = str2id(strtmp) 212 atom_info%id_element(natom) = atom_info%id_atmname(natom) 262 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 314 CALL reallocate(atom_info%id_atmname, 1, newsize) 322 atom_info%id_atmname(natom) = atom_info%id_atmname(ii) 337 …IF (iw > 0) WRITE (iw, '(A10,1X,3F12.6)') (TRIM(id2str(atom_info%id_atmname(ii))), atom_info%r(1:3… 347 CALL reallocate(atom_info%id_atmname, 1, natom)
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H A D | qmmm_topology_util.F | 70 … qmmm_index_in_range = (MAXVAL(qmmm_env%qm_atom_index) <= SIZE(topology%atom_info%id_atmname)) & 74 topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)) = & 75 … str2id(s2s("_QM_"//TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)))))) 87 topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm)) = & 88 …str2id(s2s(TRIM(prefix_lnk)//TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm…
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H A D | cp_subsys_methods.F | 325 CPASSERT(.NOT. ASSOCIATED(topology%atom_info%id_atmname)) 330 ALLOCATE (topology%atom_info%r(3, nat), topology%atom_info%id_atmname(nat), & 338 topology%atom_info%id_atmname(iat) = str2id(s2s(sub_atom_kind_name(iat))) 339 topology%atom_info%id_molname(iat) = topology%atom_info%id_atmname(iat) 340 topology%atom_info%id_resname(iat) = topology%atom_info%id_atmname(iat) 344 id_ = INDEX(id2str(topology%atom_info%id_atmname(iat)), "_") - 1 345 IF (id_ == -1) id_ = LEN_TRIM(id2str(topology%atom_info%id_atmname(iat))) 346 strtmp1 = id2str(topology%atom_info%id_atmname(iat))
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H A D | topology_pdb.F | 129 CALL reallocate(atom_info%id_atmname, 1, nblock) 161 IF (natom > SIZE(atom_info%id_atmname)) THEN 166 CALL reallocate(atom_info%id_atmname, 1, newsize) 179 atom_info%id_atmname(natom) = str2id(s2s(strtmp)) 216 atom_info%id_element(natom) = atom_info%id_atmname(natom) 222 TRIM(id2str(atom_info%id_atmname(natom))), & 249 CALL reallocate(atom_info%id_atmname, 1, natom) 348 my_tag1 = id2str(atom_info%id_atmname(i)); ldum = qmmm_ff_precond_only_qm(my_tag1)
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H A D | topology_multiple_unit_cell.F | 88 CALL reallocate(topology%atom_info%id_atmname, 1, natoms) 109 topology%atom_info%id_atmname(n + m) = topology%atom_info%id_atmname(m)
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H A D | atoms_input.F | 148 atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1))) 162 CALL reallocate(atom_info%id_atmname, 1, natom) 177 atom_info%id_atmname(iatom) = default_id 204 atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1))) 229 …atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_defaul… 232 atom_info%id_element(iatom) = atom_info%id_atmname(iatom)
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H A D | topology_gromos.F | 196 CALL reallocate(atom_info%id_atmname, 1, natom_prev + natom) 210 atom_info%id_atmname(index_now) = str2id(s2s(namearray1(itemp))) 544 CALL reallocate(atom_info%id_atmname, 1, offset + nsolvent*natom) 552 atom_info%id_atmname(index_now) = str2id(s2s(namearray1(na(iatom)))) 669 CALL reallocate(atom_info%id_atmname, 1, nblock) 707 CALL reallocate(atom_info%id_atmname, 1, newsize) 719 atom_info%id_atmname(natom) = str2id(s2s(strtmp2)) 721 atom_info%id_element(natom) = atom_info%id_atmname(natom) 749 atom_info%id_atmname(natom) = str2id(strtmp2) 751 atom_info%id_element(natom) = atom_info%id_atmname(natom) [all …]
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H A D | topology_types.F | 36 INTEGER, DIMENSION(:), POINTER :: id_atmname component 253 NULLIFY (topology%atom_info%id_atmname) 411 IF (ASSOCIATED(topology%atom_info%id_atmname)) THEN 412 DEALLOCATE (topology%atom_info%id_atmname) 790 IF (ASSOCIATED(atom_info%id_atmname)) THEN 791 DEALLOCATE (atom_info%id_atmname)
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H A D | topology_util.F | 163 map_atom_type(I) = atom_info%id_atmname(i) 319 tlabel_atmname(iatm) = id2str(atom_info%id_atmname(location)) 337 atom_info%id_atmname(iatm) = str2id(tlabel_atmname(iatm)) 986 atmname_upper = id2str(atom_info%id_atmname(iatom)) 1089 IF (atom_info%id_atmname(iatom) /= & 1090 atom_info%id_atmname(first + loc_counter - 1)) THEN 1096 … " expected atom name="//TRIM(id2str(atom_info%id_atmname(first + loc_counter - 1)))// & 1097 " found="//TRIM(id2str(atom_info%id_atmname(iatom))))
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