Home
last modified time | relevance | path

Searched refs:last_atom (Results 1 – 25 of 87) sorted by relevance

1234

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmolecule_types.F212 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dmolecule_types.F212 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/
H A Duncontract21 $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;
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/
H A Duncontract21 $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;
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_topology_util.F120 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
H A Dtopology_constraint_util.F262 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 …]
H A Dinput_restart_force_eval.F515 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)
H A Dnegf_control_types.F474 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_topology_util.F120 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
H A Dtopology_constraint_util.F262 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 …]
H A Dinput_restart_force_eval.F513 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)
H A Dnegf_control_types.F474 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
H A Dmscfg_methods.F151 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)/)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dthermostat_utils.F301 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 …]
H A Dal_system_dynamics.F137 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
H A Dthermostat_mapping.F316 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dthermostat_utils.F301 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 …]
H A Dal_system_dynamics.F139 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
H A Dthermostat_mapping.F316 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 …]
/dports/science/p5-Chemistry-File-SLN/Chemistry-File-SLN-0.11/lib/Chemistry/File/
H A DSLN.pm179 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);
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-File-SLN-0.11/lib/Chemistry/File/
H A DSLN.pm179 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);
/dports/science/p5-Chemistry-Canonicalize/Chemistry-Canonicalize-0.11/
H A DCanonicalize.pm176 my $last_atom;
181 $last_atom->attr("canon/class", $class - 1);
185 $last_atom = $atom;
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Canonicalize-0.10/
H A DCanonicalize.pm152 my $last_atom;
157 $last_atom->attr("canon/class", $class - 1);
161 $last_atom = $atom;
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dreftraj_util.F168 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
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dreftraj_util.F168 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

1234