/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | molecule_types.F | 106 INTEGER :: last_atom ! global index of last atom in molecule component 294 first_atom, last_atom, first_shell, last_shell) argument 307 INTEGER, OPTIONAL :: first_atom, last_atom, first_shell, & local 422 SUBROUTINE set_molecule_set(molecule_set, first_atom, last_atom) argument 424 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: first_atom, last_atom local 481 INTEGER :: first_atom, iatom, imol, last_atom local 519 INTEGER :: first_atom, iatom, imol, last_atom, & local
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | molecule_types.F | 106 INTEGER :: last_atom ! global index of last atom in molecule component 294 first_atom, last_atom, first_shell, last_shell) argument 307 INTEGER, OPTIONAL :: first_atom, last_atom, first_shell, & local 422 SUBROUTINE set_molecule_set(molecule_set, first_atom, last_atom) argument 424 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: first_atom, last_atom local 481 INTEGER :: first_atom, iatom, imol, last_atom local 519 INTEGER :: first_atom, iatom, imol, last_atom, & local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_constraint_util.F | 101 k2loc, kk, last, last_atom, m, n_start_colv, natom, nbond, ncolv_glob, ncolv_mol, & local 1092 SUBROUTINE setup_lcolv(lcolv, ilist, first_atom, last_atom, cons_info, & argument 1098 INTEGER, INTENT(IN) :: first_atom, last_atom local 1191 SUBROUTINE setup_lg3x3(lg3x3, g3x3_list, first_atom, last_atom) argument 1195 INTEGER, INTENT(IN) :: first_atom, last_atom local 1244 SUBROUTINE setup_lg4x6(lg4x6, g4x6_list, first_atom, last_atom) argument 1248 INTEGER, INTENT(IN) :: first_atom, last_atom local
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H A D | qmmm_topology_util.F | 120 last_atom, natom, output_unit, & local
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H A D | input_restart_force_eval.F | 513 INTEGER :: handle, ik, imol, irk, last_atom, Nlist local 825 INTEGER :: handle, imolecule, iparticle, last_atom local
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H A D | mscfg_methods.F | 151 isize, j, k, last_atom, my_targ, nb_eigenval_stored, nmo, nmo_of_frag, nmosets_of_frag, & local
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H A D | negf_control_types.F | 474 INTEGER :: first_atom, handle, iatom, ikind, imol, iname, irep, last_atom, natoms_current, & local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_constraint_util.F | 101 k2loc, kk, last, last_atom, m, n_start_colv, natom, nbond, ncolv_glob, ncolv_mol, & local 1092 SUBROUTINE setup_lcolv(lcolv, ilist, first_atom, last_atom, cons_info, & argument 1098 INTEGER, INTENT(IN) :: first_atom, last_atom local 1191 SUBROUTINE setup_lg3x3(lg3x3, g3x3_list, first_atom, last_atom) argument 1195 INTEGER, INTENT(IN) :: first_atom, last_atom local 1244 SUBROUTINE setup_lg4x6(lg4x6, g4x6_list, first_atom, last_atom) argument 1248 INTEGER, INTENT(IN) :: first_atom, last_atom local
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H A D | qmmm_topology_util.F | 120 last_atom, natom, output_unit, & local
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H A D | input_restart_force_eval.F | 515 INTEGER :: handle, ik, imol, irk, last_atom, Nlist local 827 INTEGER :: handle, imolecule, iparticle, last_atom local
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H A D | negf_control_types.F | 474 INTEGER :: first_atom, handle, iatom, ikind, imol, iname, irep, last_atom, natoms_current, & local
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H A D | mscfg_methods.F | 151 isize, j, k, last_atom, my_targ, nb_eigenval_stored, nmo, nmo_of_frag, nmosets_of_frag, & local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | al_system_dynamics.F | 137 ipart, last_atom, nmol_local local 185 iparticle_local, last_atom, nmol_local, nparticle, nparticle_kind, nparticle_local local
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H A D | thermostat_mapping.F | 191 imol, imol_local, ipart, jj, k, kk, last_atom, last_shell, nglob_cns, nmol_local, number local 403 last_atom, natom, nc, nfixd, nkind, nmol_per_kind, nmolecule, nshell local 644 imol_local, ipart, itmp, jj, k, kk, last_atom, last_shell, nglob_cns, nmol_local local 835 imol_local, j, jatm, katom, last_atom, natom, nc, nfixd, nkind, nmol_per_kind, nmolecule, & local
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H A D | thermostat_utils.F | 254 last_atom, natom, natom_local, nkind, nmol_local, nmol_per_kind, nmolecule, nshell, & local 444 ipart, itherm, jg, last_atom, & local 724 INTEGER :: first_atom, i, ig, ikind, ilist, imol, ipart, jg, last_atom, mregions, n_rep, & local 871 last_atom, nrep, thermo1 local 1018 ipart, last_atom, nmol_local local 1087 ipart, last_atom, nmol_local local 1158 ipart, jj, last_atom, nmol_local, & local
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | al_system_dynamics.F | 139 ipart, last_atom, nmol_local local 187 iparticle_local, last_atom, nmol_local, nparticle, nparticle_kind, nparticle_local local
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H A D | thermostat_mapping.F | 191 imol, imol_local, ipart, jj, k, kk, last_atom, last_shell, nglob_cns, nmol_local, number local 403 last_atom, natom, nc, nfixd, nkind, nmol_per_kind, nmolecule, nshell local 644 imol_local, ipart, itmp, jj, k, kk, last_atom, last_shell, nglob_cns, nmol_local local 835 imol_local, j, jatm, katom, last_atom, natom, nc, nfixd, nkind, nmol_per_kind, nmolecule, & local
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H A D | thermostat_utils.F | 254 last_atom, natom, natom_local, nkind, nmol_local, nmol_per_kind, nmolecule, nshell, & local 444 ipart, itherm, jg, last_atom, & local 724 INTEGER :: first_atom, i, ig, ikind, ilist, imol, ipart, jg, last_atom, mregions, n_rep, & local 871 last_atom, nrep, thermo1 local 1018 ipart, last_atom, nmol_local local 1087 ipart, last_atom, nmol_local local 1158 ipart, jj, last_atom, nmol_local, & local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | reftraj_util.F | 168 last_atom, natom_read, nkind, nmol, & local 329 INTEGER :: atom, bo(2), first_atom, iatom, ikind, imol, imol_global, last_atom, mepos, & local
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | reftraj_util.F | 168 last_atom, natom_read, nkind, nmol, & local 329 INTEGER :: atom, bo(2), first_atom, iatom, ikind, imol, imol_global, last_atom, mepos, & local
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/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/champ/ |
H A D | champ.c | 1341 int cur_atom=0,last_atom = 0; in ChampModelToPat() local 4143 int last_atom = 0; in ChampOrientBonds() local 4748 int last_atom = 0; in ChampSmiToPat() local
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/dports/multimedia/musikcube/musikcube-0.96.7/src/plugins/m4adecoder/mp4ff/ |
H A D | mp4ffint.h | 223 uint8_t last_atom; member
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/dports/audio/deadbeef/deadbeef-0.7.2/plugins/libmp4ff/ |
H A D | mp4ffint.h | 273 uint8_t last_atom; member
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/dports/math/yices/yices-2.6.2/src/io/ |
H A D | pretty_printer.h | 698 pp_atomic_token_t *last_atom; member
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/selection/ |
H A D | indexutil.cpp | 890 int last_atom = atnr_mol + 1; in gmx_ana_index_make_block() local
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