| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_kind_types.F | 189 ng3x3, ng3x3_restraint, & component
395 molecule_kind_set(imolecule_kind)%ng3x3_restraint = 0
574 nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, & argument
608 INTEGER, INTENT(OUT), OPTIONAL :: ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, & local
665 … 3*(molecule_kind%ng3x3 - molecule_kind%ng3x3_restraint) + &
691 IF (PRESENT(ng3x3_restraint)) ng3x3_restraint = molecule_kind%ng3x3_restraint
696 molecule_kind%ng3x3_restraint + &
866 vsite_list, ng3x3_restraint, ng4x6_restraint, & argument
906 INTEGER, INTENT(IN), OPTIONAL :: ng3x3_restraint, ng4x6_restraint, & local
964 IF (PRESENT(ng3x3_restraint)) molecule_kind%ng3x3_restraint = ng3x3_restraint
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| H A D | molecule_types.F | 87 INTEGER :: ng3x3, ng3x3_restraint component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_kind_types.F | 189 ng3x3, ng3x3_restraint, & component
395 molecule_kind_set(imolecule_kind)%ng3x3_restraint = 0
574 nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, & argument
608 INTEGER, INTENT(OUT), OPTIONAL :: ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, & local
665 … 3*(molecule_kind%ng3x3 - molecule_kind%ng3x3_restraint) + &
691 IF (PRESENT(ng3x3_restraint)) ng3x3_restraint = molecule_kind%ng3x3_restraint
696 molecule_kind%ng3x3_restraint + &
866 vsite_list, ng3x3_restraint, ng4x6_restraint, & argument
906 INTEGER, INTENT(IN), OPTIONAL :: ng3x3_restraint, ng4x6_restraint, & local
964 IF (PRESENT(ng3x3_restraint)) molecule_kind%ng3x3_restraint = ng3x3_restraint
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| H A D | molecule_types.F | 87 INTEGER :: ng3x3, ng3x3_restraint component
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | topology_constraint_util.F | 102 nfixd_list_gci, nfixd_restart, nfixd_restraint, nfixed_atoms, ng3x3, ng3x3_restraint, & local
186 gci%ng3x3_restraint = 0
190 gci%nrestraint = gci%ng3x3_restraint + &
476 …CALL set_molecule_kind(molecule_kind, ng3x3=ng3x3, ng3x3_restraint=ng3x3_restraint, g3x3_list=g3x3…
493 CALL setup_g3x3_list(g3x3_list, constr_x_glob, cons_info, ng3x3_restraint)
499 gci%ng3x3_restraint = ng3x3_restraint
865 gci%nrestraint = gci%ng3x3_restraint + &
969 SUBROUTINE setup_g3x3_list(g3x3_list, ilist, cons_info, ng3x3_restraint) argument
973 INTEGER, INTENT(OUT) :: ng3x3_restraint local
980 ng3x3_restraint = 0
[all …]
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| H A D | restraint.F | 170 ng3x3_restraint=n3x3con_restraint, &
203 IF (gci%ng3x3_restraint /= 0) THEN
204 n_restraint = n_restraint + gci%ng3x3_restraint
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | topology_constraint_util.F | 102 nfixd_list_gci, nfixd_restart, nfixd_restraint, nfixed_atoms, ng3x3, ng3x3_restraint, & local
186 gci%ng3x3_restraint = 0
190 gci%nrestraint = gci%ng3x3_restraint + &
476 …CALL set_molecule_kind(molecule_kind, ng3x3=ng3x3, ng3x3_restraint=ng3x3_restraint, g3x3_list=g3x3…
493 CALL setup_g3x3_list(g3x3_list, constr_x_glob, cons_info, ng3x3_restraint)
499 gci%ng3x3_restraint = ng3x3_restraint
865 gci%nrestraint = gci%ng3x3_restraint + &
969 SUBROUTINE setup_g3x3_list(g3x3_list, ilist, cons_info, ng3x3_restraint) argument
973 INTEGER, INTENT(OUT) :: ng3x3_restraint local
980 ng3x3_restraint = 0
[all …]
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| H A D | restraint.F | 170 ng3x3_restraint=n3x3con_restraint, &
203 IF (gci%ng3x3_restraint /= 0) THEN
204 n_restraint = n_restraint + gci%ng3x3_restraint
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