/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | molecule_types.F | 212 molecule_set(imolecule)%last_atom = 0 315 IF (PRESENT(last_atom)) last_atom = molecule%last_atom 422 SUBROUTINE set_molecule_set(molecule_set, first_atom, last_atom) argument 447 IF (PRESENT(last_atom)) THEN 449 IF (SIZE(last_atom) /= SIZE(molecule_set)) THEN 456 molecule_set(imolecule)%last_atom = last_atom(imolecule) 486 CALL get_molecule(molecule=molecule, first_atom=first_atom, last_atom=last_atom) 487 DO iatom = first_atom, last_atom 529 first_atom=first_atom, last_atom=last_atom) 569 mol_to_last_atom(imol) = last_atom [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | molecule_types.F | 212 molecule_set(imolecule)%last_atom = 0 315 IF (PRESENT(last_atom)) last_atom = molecule%last_atom 422 SUBROUTINE set_molecule_set(molecule_set, first_atom, last_atom) argument 447 IF (PRESENT(last_atom)) THEN 449 IF (SIZE(last_atom) /= SIZE(molecule_set)) THEN 456 molecule_set(imolecule)%last_atom = last_atom(imolecule) 486 CALL get_molecule(molecule=molecule, first_atom=first_atom, last_atom=last_atom) 487 DO iatom = first_atom, last_atom 529 first_atom=first_atom, last_atom=last_atom) 569 mol_to_last_atom(imol) = last_atom [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/ |
H A D | uncontract | 21 $last_atom = "ZZ"; 49 $last_atom = "ZZ"; # End of spec, therefore no real last_atom 63 if ( $atom ne $last_atom ) { 64 do output($last_atom, *s, *p, *d, *f, *g, *h, *i); 65 $last_atom = $atom; 75 if ( $atom ne $last_atom ) { 76 do output($last_atom, *s, *p, *d, *f, *g, *h, *i); 77 $last_atom = $atom;
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/ |
H A D | uncontract | 21 $last_atom = "ZZ"; 49 $last_atom = "ZZ"; # End of spec, therefore no real last_atom 63 if ( $atom ne $last_atom ) { 64 do output($last_atom, *s, *p, *d, *f, *g, *h, *i); 65 $last_atom = $atom; 75 if ( $atom ne $last_atom ) { 76 do output($last_atom, *s, *p, *d, *f, *g, *h, *i); 77 $last_atom = $atom;
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_topology_util.F | 120 last_atom, natom, output_unit, & local 141 first_atom=first_atom, last_atom=last_atom) 142 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) & 152 first_atom=first_atom, last_atom=last_atom) 153 natom = last_atom - first_atom + 1 154 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) THEN 161 DO i = first_atom, last_atom
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H A D | topology_constraint_util.F | 262 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 263 natom = last_atom - first_atom + 1 317 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 318 natom = last_atom - first_atom + 1 420 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 479 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 532 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 1167 IF (ANY(lcolv(kk)%colvar%i_atom > last_atom) .OR. & 1191 SUBROUTINE setup_lg3x3(lg3x3, g3x3_list, first_atom, last_atom) argument 1220 (g3x3_list(kk)%c + first_atom - 1 > last_atom)) THEN [all …]
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H A D | input_restart_force_eval.F | 515 INTEGER :: handle, ik, imol, irk, last_atom, Nlist local 547 last_atom = 0 583 IF (last_atom < irk) THEN 586 CALL get_molecule(molecule_now, last_atom=last_atom) 827 INTEGER :: handle, imolecule, iparticle, last_atom local 845 last_atom = 0 849 IF (iparticle > last_atom) THEN 852 CALL get_molecule(molecule, last_atom=last_atom)
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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 536 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 537 natoms_current = last_atom - first_atom + 1 581 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 583 DO natoms_current = first_atom, last_atom
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_topology_util.F | 120 last_atom, natom, output_unit, & local 141 first_atom=first_atom, last_atom=last_atom) 142 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) & 152 first_atom=first_atom, last_atom=last_atom) 153 natom = last_atom - first_atom + 1 154 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) THEN 161 DO i = first_atom, last_atom
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H A D | topology_constraint_util.F | 262 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 263 natom = last_atom - first_atom + 1 317 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 318 natom = last_atom - first_atom + 1 420 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 479 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 532 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 1167 IF (ANY(lcolv(kk)%colvar%i_atom > last_atom) .OR. & 1191 SUBROUTINE setup_lg3x3(lg3x3, g3x3_list, first_atom, last_atom) argument 1220 (g3x3_list(kk)%c + first_atom - 1 > last_atom)) THEN [all …]
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H A D | input_restart_force_eval.F | 513 INTEGER :: handle, ik, imol, irk, last_atom, Nlist local 545 last_atom = 0 581 IF (last_atom < irk) THEN 584 CALL get_molecule(molecule_now, last_atom=last_atom) 825 INTEGER :: handle, imolecule, iparticle, last_atom local 843 last_atom = 0 847 IF (iparticle > last_atom) THEN 850 CALL get_molecule(molecule, last_atom=last_atom)
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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 536 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 537 natoms_current = last_atom - first_atom + 1 581 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 583 DO natoms_current = first_atom, last_atom
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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 260 last_atom = last_atom_of_frag(ifrag) 261 isize = last_atom - first_atom + 1 263 atom_index(1:isize) = (/(i, i=first_atom, last_atom)/)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | thermostat_utils.F | 301 last_atom=last_atom) 343 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 360 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 487 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 765 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 815 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 833 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 911 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 1033 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 1102 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) [all …]
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H A D | al_system_dynamics.F | 137 ipart, last_atom, nmol_local local 145 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 146 DO ipart = first_atom, last_atom 185 iparticle_local, last_atom, nmol_local, nparticle, nparticle_kind, nparticle_local local 236 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 237 DO ipart = first_atom, last_atom
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H A D | thermostat_mapping.F | 316 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom, & 320 last_atom = last_shell 359 IF (first_atom + k - 1 /= last_atom) THEN 457 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 459 DO katom = first_atom, last_atom 759 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom, & 763 last_atom = last_shell 782 IF (first_atom + k - 1 /= last_atom) THEN 894 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 896 DO katom = first_atom, last_atom [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | thermostat_utils.F | 301 last_atom=last_atom) 343 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 360 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 487 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 765 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 815 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 833 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 911 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 1033 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 1102 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) [all …]
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H A D | al_system_dynamics.F | 139 ipart, last_atom, nmol_local local 147 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 148 DO ipart = first_atom, last_atom 187 iparticle_local, last_atom, nmol_local, nparticle, nparticle_kind, nparticle_local local 240 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 241 DO ipart = first_atom, last_atom
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H A D | thermostat_mapping.F | 316 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom, & 320 last_atom = last_shell 359 IF (first_atom + k - 1 /= last_atom) THEN 457 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 459 DO katom = first_atom, last_atom 759 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom, & 763 last_atom = last_shell 782 IF (first_atom + k - 1 /= last_atom) THEN 894 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 896 DO katom = first_atom, last_atom [all …]
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/dports/science/p5-Chemistry-File-SLN/Chemistry-File-SLN-0.11/lib/Chemistry/File/ |
H A D | SLN.pm | 179 my $last_atom; 184 push @stack, $last_atom; 186 $last_atom = pop @stack; 187 } elsif($last_atom) { # bond 191 $self->compile_bond($mol, $node, $last_atom, $atom); 194 $self->compile_bond($mol, $node, $last_atom, $atom); 195 $last_atom = $atom; 198 $last_atom = $self->compile_atom($mol, $node, \%closures);
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-File-SLN-0.11/lib/Chemistry/File/ |
H A D | SLN.pm | 179 my $last_atom; 184 push @stack, $last_atom; 186 $last_atom = pop @stack; 187 } elsif($last_atom) { # bond 191 $self->compile_bond($mol, $node, $last_atom, $atom); 194 $self->compile_bond($mol, $node, $last_atom, $atom); 195 $last_atom = $atom; 198 $last_atom = $self->compile_atom($mol, $node, \%closures);
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/dports/science/p5-Chemistry-Canonicalize/Chemistry-Canonicalize-0.11/ |
H A D | Canonicalize.pm | 176 my $last_atom; 181 $last_atom->attr("canon/class", $class - 1); 185 $last_atom = $atom;
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Canonicalize-0.10/ |
H A D | Canonicalize.pm | 152 my $last_atom; 157 $last_atom->attr("canon/class", $class - 1); 161 $last_atom = $atom;
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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 282 CALL get_molecule(molecule=molecule, first_atom=first_atom, last_atom=last_atom) 285 DO iatom = first_atom, last_atom 329 INTEGER :: atom, bo(2), first_atom, iatom, ikind, imol, imol_global, last_atom, mepos, & local 443 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 447 DO iatom = first_atom, last_atom
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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 282 CALL get_molecule(molecule=molecule, first_atom=first_atom, last_atom=last_atom) 285 DO iatom = first_atom, last_atom 329 INTEGER :: atom, bo(2), first_atom, iatom, ikind, imol, imol_global, last_atom, mepos, & local 443 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom) 447 DO iatom = first_atom, last_atom
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