| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | constraint_util.F | 200 SUBROUTINE pv_constraint(gci, local_molecules, molecule_set, molecule_kind_set, & subroutine
211 CHARACTER(LEN=*), PARAMETER :: routineN = 'pv_constraint', routineP = moduleN//':'//routineN argument
213 INTEGER :: first_atom, i, ikind, imol, ng3x3, &
214 ng4x6, nkind, nmol_per_kind
215 REAL(KIND=dp) :: pv(3, 3)
216 TYPE(colvar_constraint_type), POINTER :: colv_list(:)
217 TYPE(g3x3_constraint_type), POINTER :: g3x3_list(:)
218 TYPE(g4x6_constraint_type), POINTER :: g4x6_list(:)
242 CALL pv_constraint_low(ng3x3, ng4x6, g3x3_list, g4x6_list, colv_list, & argument
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | constraint_util.F | 200 SUBROUTINE pv_constraint(gci, local_molecules, molecule_set, molecule_kind_set, & subroutine
211 CHARACTER(LEN=*), PARAMETER :: routineN = 'pv_constraint', routineP = moduleN//':'//routineN argument
213 INTEGER :: first_atom, i, ikind, imol, ng3x3, &
214 ng4x6, nkind, nmol_per_kind
215 REAL(KIND=dp) :: pv(3, 3)
216 TYPE(colvar_constraint_type), POINTER :: colv_list(:)
217 TYPE(g3x3_constraint_type), POINTER :: g3x3_list(:)
218 TYPE(g4x6_constraint_type), POINTER :: g4x6_list(:)
242 CALL pv_constraint_low(ng3x3, ng4x6, g3x3_list, g4x6_list, colv_list, & argument
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | virial_types.F | 30 pv_constraint component
203 SUBROUTINE virial_set(virial, pv_total, pv_virial, pv_xc, pv_constraint, pv_kinetic, & argument
208 REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL :: pv_total, pv_virial, pv_xc, pv_constraint, & local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | virial_types.F | 30 pv_constraint component
203 SUBROUTINE virial_set(virial, pv_total, pv_virial, pv_xc, pv_constraint, pv_kinetic, & argument
208 REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL :: pv_total, pv_virial, pv_xc, pv_constraint, & local
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