| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_kind_types.F | 191 nvsite, nvsite_restraint, & component
397 molecule_kind_set(imolecule_kind)%nvsite_restraint = 0
575 nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, & argument
609 ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion local
667 … 3*(molecule_kind%nvsite - molecule_kind%nvsite_restraint)
693 IF (PRESENT(nvsite_restraint)) nvsite_restraint = molecule_kind%nvsite_restraint
698 molecule_kind%nvsite_restraint
868 nvsite_restraint, bond_kind_set, bend_kind_set, & argument
909 INTEGER, INTENT(IN), OPTIONAL :: nvsite_restraint local
966 IF (PRESENT(nvsite_restraint)) molecule_kind%nvsite_restraint = nvsite_restraint
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| H A D | molecule_types.F | 89 INTEGER :: nvsite, nvsite_restraint component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_kind_types.F | 191 nvsite, nvsite_restraint, & component
397 molecule_kind_set(imolecule_kind)%nvsite_restraint = 0
575 nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, & argument
609 ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion local
667 … 3*(molecule_kind%nvsite - molecule_kind%nvsite_restraint)
693 IF (PRESENT(nvsite_restraint)) nvsite_restraint = molecule_kind%nvsite_restraint
698 molecule_kind%nvsite_restraint
868 nvsite_restraint, bond_kind_set, bend_kind_set, & argument
909 INTEGER, INTENT(IN), OPTIONAL :: nvsite_restraint local
966 IF (PRESENT(nvsite_restraint)) molecule_kind%nvsite_restraint = nvsite_restraint
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| H A D | molecule_types.F | 89 INTEGER :: nvsite, nvsite_restraint component
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | topology_constraint_util.F | 103 ng4x6, ng4x6_restraint, nhdist, nmolecule, nrep, nvsite, nvsite_restraint, offset local
188 gci%nvsite_restraint = 0
192 gci%nvsite_restraint + &
582 … CALL set_molecule_kind(molecule_kind, nvsite=nvsite, nvsite_restraint=nvsite_restraint, &
593 CALL setup_vsite_list(vsite_list, constr_x_glob, cons_info, nvsite_restraint)
596 gci%nvsite_restraint = nvsite_restraint
867 gci%nvsite_restraint + &
1049 SUBROUTINE setup_vsite_list(vsite_list, ilist, cons_info, nvsite_restraint) argument
1053 INTEGER, INTENT(OUT) :: nvsite_restraint local
1061 nvsite_restraint = 0
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | topology_constraint_util.F | 103 ng4x6, ng4x6_restraint, nhdist, nmolecule, nrep, nvsite, nvsite_restraint, offset local
188 gci%nvsite_restraint = 0
192 gci%nvsite_restraint + &
582 … CALL set_molecule_kind(molecule_kind, nvsite=nvsite, nvsite_restraint=nvsite_restraint, &
593 CALL setup_vsite_list(vsite_list, constr_x_glob, cons_info, nvsite_restraint)
596 gci%nvsite_restraint = nvsite_restraint
867 gci%nvsite_restraint + &
1049 SUBROUTINE setup_vsite_list(vsite_list, ilist, cons_info, nvsite_restraint) argument
1053 INTEGER, INTENT(OUT) :: nvsite_restraint local
1061 nvsite_restraint = 0
[all …]
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