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Searched refs:cp_to_string (Results 1 – 25 of 278) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/tmc/
H A Dtmc_tree_references.F21 USE cp_log_handling, ONLY: cp_to_string
151 cp_to_string(tmp_gt_list_ptr%gt_elem%nr)// &
153 cp_to_string(ptr%sub_tree_nr)//cp_to_string(ptr%nr))
169 cp_to_string(ptr%sub_tree_nr)// &
170 "element "//cp_to_string(ptr%nr)// &
171 "global tree element"//cp_to_string(tmp_gt_list_ptr%gt_elem%nr)// &
172 "swaped"//cp_to_string(tmp_gt_list_ptr%gt_elem%swaped)// &
173 "moved elem"//cp_to_string(tmp_gt_list_ptr%gt_elem%mv_conf)// &
179 "for subtree "//cp_to_string(ptr%sub_tree_nr)// &
180 "element "//cp_to_string(ptr%nr)// &
[all …]
H A Dtmc_master.F24 USE cp_log_handling, ONLY: cp_to_string
141 "TMC|master: cancel group "//cp_to_string(wg)
294 cp_to_string(stat))
400 "TMC|master: recv stat "//cp_to_string(stat)// &
410 cp_to_string(stat)//"of group"//cp_to_string(wg))
414 "TMC|master: received stat "//cp_to_string(stat)// &
416 " elem"//cp_to_string(worker_info(wg)%elem%nr)// &
621 " with stat"//cp_to_string(tmc_env%m_env%gt_act%stat)
726 " to group "//cp_to_string(wg)
779 cp_to_string(gt_elem_tmp%nr)// &
[all …]
H A Dtmc_tree_search.F14 USE cp_log_handling, ONLY: cp_to_string
143 cp_to_string(st_elem%stat))
350 "unexpected status "//cp_to_string(ptr%stat)// &
351 "of global tree elem "//cp_to_string(ptr%nr))
450 "the global tree element "//cp_to_string(tree_ptr%nr)// &
451 " stat "//cp_to_string(tree_ptr%stat)//" is UNknown")
558 cp_to_string(pt_elem%conf(pt_elem%mv_conf)%elem%stat))
660 "stat "//cp_to_string(tree_ptr%stat)// &
661 "of elem "//cp_to_string(tree_ptr%nr)// &
H A Dtmc_file_io.F21 USE cp_log_handling, ONLY: cp_to_string
669 cp_to_string(REAL(tmc_ana%lc_traj, KIND=dp))//", last element "// &
670 cp_to_string(tmc_ana%last_elem%nr))
690 cp_to_string(REAL(tmc_ana%lc_dip, KIND=dp)))
720 cp_to_string(REAL(tmc_ana%lc_cell, KIND=dp)))
750 cp_to_string(tmc_ana%lc_traj)//"|"// &
751 cp_to_string(tmc_ana%lc_cell)//"|"// &
752 cp_to_string(tmc_ana%lc_dip))
797 cp_to_string(tmc_ana%lc_traj)//": "//c_tmp)
807 cp_to_string(tmc_ana%lc_traj))
[all …]
H A Dtmc_worker.F33 USE cp_log_handling, ONLY: cp_to_string
291 "cancelation, work_stat="//cp_to_string(work_stat))
298 cp_to_string(calc_stat))
347 cp_to_string(work_stat))
354 cp_to_string(work_stat))
400 "elem "//cp_to_string(ana_restart_conf(itmp))// &
409 "TMC "//cp_to_string(ana_restart_conf(itmp))// &
410 " ana "//cp_to_string(ana_list(itmp)%temp%last_elem%nr)// &
435 cp_to_string(work_stat))
514 cp_to_string(work_stat))
[all …]
H A Dtmc_setup.F22 cp_rm_default_logger, cp_to_string
242 CPABORT("creating force env result in error "//cp_to_string(ierr))
1032 cp_to_string(tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1)
1034 cp_to_string(tmc_env%tmc_comp_set%group_ener_nr)//" | "// &
1035 cp_to_string(tmc_env%tmc_comp_set%group_cc_nr)
1037 cp_to_string(tmc_env%tmc_comp_set%group_ener_size)//" | "// &
1038 cp_to_string(tmc_env%tmc_comp_set%group_cc_size)
1041 cp_to_string(tmc_env%tmc_comp_set%para_env_m_ana%num_pe - 1)
1052 cp_to_string(tmc_env%m_env%num_MC_elem)
1066 cp_to_string(tmc_env%params%pressure*au2bar)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/tmc/
H A Dtmc_tree_references.F21 USE cp_log_handling, ONLY: cp_to_string
151 cp_to_string(tmp_gt_list_ptr%gt_elem%nr)// &
153 cp_to_string(ptr%sub_tree_nr)//cp_to_string(ptr%nr))
169 cp_to_string(ptr%sub_tree_nr)// &
170 "element "//cp_to_string(ptr%nr)// &
171 "global tree element"//cp_to_string(tmp_gt_list_ptr%gt_elem%nr)// &
172 "swaped"//cp_to_string(tmp_gt_list_ptr%gt_elem%swaped)// &
173 "moved elem"//cp_to_string(tmp_gt_list_ptr%gt_elem%mv_conf)// &
179 "for subtree "//cp_to_string(ptr%sub_tree_nr)// &
180 "element "//cp_to_string(ptr%nr)// &
[all …]
H A Dtmc_master.F24 USE cp_log_handling, ONLY: cp_to_string
141 "TMC|master: cancel group "//cp_to_string(wg)
294 cp_to_string(stat))
400 "TMC|master: recv stat "//cp_to_string(stat)// &
410 cp_to_string(stat)//"of group"//cp_to_string(wg))
414 "TMC|master: received stat "//cp_to_string(stat)// &
416 " elem"//cp_to_string(worker_info(wg)%elem%nr)// &
621 " with stat"//cp_to_string(tmc_env%m_env%gt_act%stat)
726 " to group "//cp_to_string(wg)
779 cp_to_string(gt_elem_tmp%nr)// &
[all …]
H A Dtmc_tree_search.F14 USE cp_log_handling, ONLY: cp_to_string
143 cp_to_string(st_elem%stat))
350 "unexpected status "//cp_to_string(ptr%stat)// &
351 "of global tree elem "//cp_to_string(ptr%nr))
450 "the global tree element "//cp_to_string(tree_ptr%nr)// &
451 " stat "//cp_to_string(tree_ptr%stat)//" is UNknown")
558 cp_to_string(pt_elem%conf(pt_elem%mv_conf)%elem%stat))
660 "stat "//cp_to_string(tree_ptr%stat)// &
661 "of elem "//cp_to_string(tree_ptr%nr)// &
H A Dtmc_file_io.F21 USE cp_log_handling, ONLY: cp_to_string
669 cp_to_string(REAL(tmc_ana%lc_traj, KIND=dp))//", last element "// &
670 cp_to_string(tmc_ana%last_elem%nr))
690 cp_to_string(REAL(tmc_ana%lc_dip, KIND=dp)))
720 cp_to_string(REAL(tmc_ana%lc_cell, KIND=dp)))
750 cp_to_string(tmc_ana%lc_traj)//"|"// &
751 cp_to_string(tmc_ana%lc_cell)//"|"// &
752 cp_to_string(tmc_ana%lc_dip))
797 cp_to_string(tmc_ana%lc_traj)//": "//c_tmp)
807 cp_to_string(tmc_ana%lc_traj))
[all …]
H A Dtmc_worker.F33 USE cp_log_handling, ONLY: cp_to_string
294 "cancelation, work_stat="//cp_to_string(work_stat))
301 cp_to_string(calc_stat))
350 cp_to_string(work_stat))
357 cp_to_string(work_stat))
403 "elem "//cp_to_string(ana_restart_conf(itmp))// &
412 "TMC "//cp_to_string(ana_restart_conf(itmp))// &
413 " ana "//cp_to_string(ana_list(itmp)%temp%last_elem%nr)// &
438 cp_to_string(work_stat))
517 cp_to_string(work_stat))
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dinput_cp2k_binary_restarts.F20 cp_to_string
129 "(IOSTAT = "//TRIM(ADJUSTL(cp_to_string(istat)))//")", &
156 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
191 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
206 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
229 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
358 TRIM(ADJUSTL(cp_to_string(nbuf)))// &
423 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
440 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
561 TRIM(ADJUSTL(cp_to_string(nbuf)))// &
[all …]
H A Dqmmm_links_methods.F14 USE cp_log_handling, ONLY: cp_to_string
69 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
70 … cp_to_string(ilink)//") is not defined as a QM atom! Please inspect your QM_KIND sections. ")
77 "Error in setting up the MM atom index ("//cp_to_string(mm_index)// &
78 … ") specified in the LINK section nr.("//cp_to_string(ilink)//"). Please report this bug! ")
119 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
120 … cp_to_string(ilink)//") is not defined as a QM atom! Please inspect your QM_KIND sections. ")
127 "Error in setting up the MM atom index ("//cp_to_string(mm_index)// &
128 … ") specified in the LINK section nr.("//cp_to_string(ilink)//"). Please report this bug! ")
H A Det_coupling.F28 cp_to_string
117 name="ET_TMP"//TRIM(ADJUSTL(cp_to_string(2)))//"MATRIX")
120 name="INVERSE"//TRIM(ADJUSTL(cp_to_string(2)))//"MATRIX")
123 name="T_INVERSE"//TRIM(ADJUSTL(cp_to_string(2)))//"MATRIX")
126 name="ET_SMO"//TRIM(ADJUSTL(cp_to_string(1)))//"MATRIX")
131 name="ET_rest_MO"//TRIM(ADJUSTL(cp_to_string(j)))//"MATRIX")
H A Dtopology_util.F15 cp_to_string
236 mol_id = TRIM(ADJUSTL(cp_to_string(unique_mol)))
274 mol_id = TRIM(ADJUSTL(cp_to_string(unique_mol)))
1070 " molecule type = "//cp_to_string(mol_typ)// &
1071 " molecule number= "//cp_to_string(mol_num)// &
1073 cp_to_string(loc_counter))
1093 " atom number = "//cp_to_string(iatom)// &
1094 " molecule type = "//cp_to_string(mol_typ)// &
1095 " molecule number= "//cp_to_string(mol_num)// &
1106 " molecule type = "//cp_to_string(mol_typ)// &
[all …]
H A Dqs_scf_initialization.F34 cp_to_string
473 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
474 "WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
483 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
502 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
509 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
539 "WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
601 name="qs_env"//TRIM(ADJUSTL(cp_to_string(qs_env%id_nr)))// &
602 "%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
644 "%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dinput_cp2k_binary_restarts.F20 cp_to_string
129 "(IOSTAT = "//TRIM(ADJUSTL(cp_to_string(istat)))//")", &
156 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
191 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
206 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
229 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
358 TRIM(ADJUSTL(cp_to_string(nbuf)))// &
423 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
440 TRIM(ADJUSTL(cp_to_string(istat)))//")", &
561 TRIM(ADJUSTL(cp_to_string(nbuf)))// &
[all …]
H A Dqmmm_links_methods.F14 USE cp_log_handling, ONLY: cp_to_string
69 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
70 … cp_to_string(ilink)//") is not defined as a QM atom! Please inspect your QM_KIND sections. ")
77 "Error in setting up the MM atom index ("//cp_to_string(mm_index)// &
78 … ") specified in the LINK section nr.("//cp_to_string(ilink)//"). Please report this bug! ")
119 … "QM atom index ("//cp_to_string(qm_index)//") specified in the LINK section nr.("// &
120 … cp_to_string(ilink)//") is not defined as a QM atom! Please inspect your QM_KIND sections. ")
127 "Error in setting up the MM atom index ("//cp_to_string(mm_index)// &
128 … ") specified in the LINK section nr.("//cp_to_string(ilink)//"). Please report this bug! ")
H A Det_coupling.F28 cp_to_string
117 name="ET_TMP"//TRIM(ADJUSTL(cp_to_string(2)))//"MATRIX")
120 name="INVERSE"//TRIM(ADJUSTL(cp_to_string(2)))//"MATRIX")
123 name="T_INVERSE"//TRIM(ADJUSTL(cp_to_string(2)))//"MATRIX")
126 name="ET_SMO"//TRIM(ADJUSTL(cp_to_string(1)))//"MATRIX")
131 name="ET_rest_MO"//TRIM(ADJUSTL(cp_to_string(j)))//"MATRIX")
H A Dtopology_util.F15 cp_to_string
236 mol_id = TRIM(ADJUSTL(cp_to_string(unique_mol)))
274 mol_id = TRIM(ADJUSTL(cp_to_string(unique_mol)))
1070 " molecule type = "//cp_to_string(mol_typ)// &
1071 " molecule number= "//cp_to_string(mol_num)// &
1073 cp_to_string(loc_counter))
1093 " atom number = "//cp_to_string(iatom)// &
1094 " molecule type = "//cp_to_string(mol_typ)// &
1095 " molecule number= "//cp_to_string(mol_num)// &
1106 " molecule type = "//cp_to_string(mol_typ)// &
[all …]
H A Dqs_scf_initialization.F34 cp_to_string
473 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
474 "WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
483 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
509 name="SCF"//TRIM(ADJUSTL(cp_to_string(scf_env%id_nr)))// &
539 "WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
605 name="qs_env"//TRIM(ADJUSTL(cp_to_string(qs_env%id_nr)))// &
606 "%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
647 "%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
682 "%mos_last_converged"//TRIM(ADJUSTL(cp_to_string(ispin))))
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Dcp_units.F30 USE cp_log_handling, ONLY: cp_to_string
404 formatstr = "(i"//cp_to_string(i_high - i_low + 1)//")"
644 CPABORT("unknown time unit:"//TRIM(cp_to_string(basic_unit)))
650 CPABORT("unknown mass unit:"//TRIM(cp_to_string(basic_unit)))
668 //TRIM(cp_to_string(basic_unit)))
670 CPABORT("unknown kind of unit:"//TRIM(cp_to_string(basic_kind)))
700 TRIM(cp_to_string(basic_unit)))
836 //TRIM(cp_to_string(basic_unit)))
872 TRIM(cp_to_string(basic_kind)))
1059 //TRIM(cp_to_string(basic_unit)))
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/common/
H A Dcp_units.F30 USE cp_log_handling, ONLY: cp_to_string
404 formatstr = "(i"//cp_to_string(i_high - i_low + 1)//")"
644 CPABORT("unknown time unit:"//TRIM(cp_to_string(basic_unit)))
650 CPABORT("unknown mass unit:"//TRIM(cp_to_string(basic_unit)))
668 //TRIM(cp_to_string(basic_unit)))
670 CPABORT("unknown kind of unit:"//TRIM(cp_to_string(basic_kind)))
700 TRIM(cp_to_string(basic_unit)))
836 //TRIM(cp_to_string(basic_unit)))
872 TRIM(cp_to_string(basic_kind)))
1059 //TRIM(cp_to_string(basic_unit)))
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/input/
H A Dcp_parser_ilist_methods.F16 USE cp_log_handling, ONLY: cp_to_string
50 TRIM(ADJUSTL(cp_to_string(ilist%istart)))//".."// &
51 TRIM(ADJUSTL(cp_to_string(ilist%iend))))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/input/
H A Dcp_parser_ilist_methods.F16 USE cp_log_handling, ONLY: cp_to_string
50 TRIM(ADJUSTL(cp_to_string(ilist%istart)))//".."// &
51 TRIM(ADJUSTL(cp_to_string(ilist%iend))))

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