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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_cp2k.F124 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)
H A Dtopology_xyz.F96 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))), &
H A Dtopology_xtl.F110 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)
H A Dtopology_cif.F123 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)
H A Dqmmm_topology_util.F70 … 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…
H A Dcp_subsys_methods.F325 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))
H A Dtopology_pdb.F129 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)
H A Dtopology_multiple_unit_cell.F88 CALL reallocate(topology%atom_info%id_atmname, 1, natoms)
109 topology%atom_info%id_atmname(n + m) = topology%atom_info%id_atmname(m)
H A Datoms_input.F148 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)
H A Dtopology_gromos.F196 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 …]
H A Dtopology_types.F36 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)
H A Dtopology_util.F163 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))))
H A Dtopology.F205 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_cp2k.F124 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)
H A Dtopology_xyz.F96 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))), &
H A Dtopology_xtl.F110 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)
H A Dtopology_cif.F123 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)
H A Dqmmm_topology_util.F70 … 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…
H A Dcp_subsys_methods.F325 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))
H A Dtopology_pdb.F129 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)
H A Dtopology_multiple_unit_cell.F88 CALL reallocate(topology%atom_info%id_atmname, 1, natoms)
109 topology%atom_info%id_atmname(n + m) = topology%atom_info%id_atmname(m)
H A Datoms_input.F148 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)
H A Dtopology_gromos.F196 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 …]
H A Dtopology_types.F36 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)
H A Dtopology_util.F163 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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