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Searched refs:bend_list (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_util.F571 bend_list=bend_list)
575 atm_a = bend_list(ibend)%a
576 atm_b = bend_list(ibend)%b
577 atm_c = bend_list(ibend)%c
632 bend_list=bend_list)
687 bend_list=bend_list)
796 bend_list=bend_list)
800 IF (iw > 0) WRITE (iw, '(3I6)') (bend_list(ibend)%a, bend_list(ibend)%b, &
801 bend_list(ibend)%c, ibend=1, SIZE(bend_list))
809 DO i = 1, SIZE(bend_list)
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H A Dfist_intra_force.F165 bend_list=bend_list, torsion_list=torsion_list, &
281 index_a = bend_list(ibend)%a + first_atom - 1
282 index_b = bend_list(ibend)%b + first_atom - 1
283 index_c = bend_list(ibend)%c + first_atom - 1
300 bend_list(ibend)%bend_kind%k, &
301 bend_list(ibend)%bend_kind%cb, &
302 bend_list(ibend)%bend_kind%r012, &
303 bend_list(ibend)%bend_kind%r032, &
304 bend_list(ibend)%bend_kind%kbs12, &
305 bend_list(ibend)%bend_kind%kbs32, &
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H A Dforce_fields_all.F251 nbend=nbend, bend_list=bend_list)
264 atm_a = bend_list(j)%a
268 atm_b = bend_list(j)%b
272 atm_c = bend_list(j)%c
313 bend_kind_set=bend_kind_set, bend_list=bend_list)
973 nbend=nbend, bend_list=bend_list)
977 atm_a = bend_list(j)%a
981 atm_b = bend_list(j)%b
985 atm_c = bend_list(j)%c
998 itype = bend_list(j)%itype
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H A Dtopology_connectivity_util.F84 TYPE(bend_type), DIMENSION(:), POINTER :: bend_list local
563 ALLOCATE (bend_list(ibend))
574 bend_list(ibend)%id_type = do_ff_charmm
579 NULLIFY (bend_list(ibend)%bend_kind)
598 bend_list(ibend)%a = c_var_a(jind) - first + 1
599 bend_list(ibend)%b = c_var_b(jind) - first + 1
600 bend_list(ibend)%c = c_var_c(jind) - first + 1
602 bend_list(ibend)%id_type = do_ff_charmm
604 bend_list(ibend)%itype = c_var_type(jind)
607 NULLIFY (bend_list(ibend)%bend_kind)
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_util.F571 bend_list=bend_list)
575 atm_a = bend_list(ibend)%a
576 atm_b = bend_list(ibend)%b
577 atm_c = bend_list(ibend)%c
632 bend_list=bend_list)
687 bend_list=bend_list)
796 bend_list=bend_list)
800 IF (iw > 0) WRITE (iw, '(3I6)') (bend_list(ibend)%a, bend_list(ibend)%b, &
801 bend_list(ibend)%c, ibend=1, SIZE(bend_list))
809 DO i = 1, SIZE(bend_list)
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H A Dfist_intra_force.F165 bend_list=bend_list, torsion_list=torsion_list, &
281 index_a = bend_list(ibend)%a + first_atom - 1
282 index_b = bend_list(ibend)%b + first_atom - 1
283 index_c = bend_list(ibend)%c + first_atom - 1
300 bend_list(ibend)%bend_kind%k, &
301 bend_list(ibend)%bend_kind%cb, &
302 bend_list(ibend)%bend_kind%r012, &
303 bend_list(ibend)%bend_kind%r032, &
304 bend_list(ibend)%bend_kind%kbs12, &
305 bend_list(ibend)%bend_kind%kbs32, &
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H A Dforce_fields_all.F251 nbend=nbend, bend_list=bend_list)
264 atm_a = bend_list(j)%a
268 atm_b = bend_list(j)%b
272 atm_c = bend_list(j)%c
313 bend_kind_set=bend_kind_set, bend_list=bend_list)
973 nbend=nbend, bend_list=bend_list)
977 atm_a = bend_list(j)%a
981 atm_b = bend_list(j)%b
985 atm_c = bend_list(j)%c
998 itype = bend_list(j)%itype
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H A Dtopology_connectivity_util.F84 TYPE(bend_type), DIMENSION(:), POINTER :: bend_list local
563 ALLOCATE (bend_list(ibend))
574 bend_list(ibend)%id_type = do_ff_charmm
579 NULLIFY (bend_list(ibend)%bend_kind)
598 bend_list(ibend)%a = c_var_a(jind) - first + 1
599 bend_list(ibend)%b = c_var_b(jind) - first + 1
600 bend_list(ibend)%c = c_var_c(jind) - first + 1
602 bend_list(ibend)%id_type = do_ff_charmm
604 bend_list(ibend)%itype = c_var_type(jind)
607 NULLIFY (bend_list(ibend)%bend_kind)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmolecule_kind_types.F163 TYPE(bend_type), DIMENSION(:), POINTER :: bend_list component
361 NULLIFY (molecule_kind_set(imolecule_kind)%bend_list)
440 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_list)) THEN
441 DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_list)
569 SUBROUTINE get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, & argument
584 TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list local
635 IF (PRESENT(bend_list)) bend_list => molecule_kind%bend_list
862 nbend, bend_list, nub, ub_list, nimpr, impr_list, & argument
882 TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list local
947 IF (PRESENT(bend_list)) molecule_kind%bend_list => bend_list
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dmolecule_kind_types.F163 TYPE(bend_type), DIMENSION(:), POINTER :: bend_list component
361 NULLIFY (molecule_kind_set(imolecule_kind)%bend_list)
440 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_list)) THEN
441 DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_list)
569 SUBROUTINE get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, & argument
584 TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list local
635 IF (PRESENT(bend_list)) bend_list => molecule_kind%bend_list
862 nbend, bend_list, nub, ub_list, nimpr, impr_list, & argument
882 TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list local
947 IF (PRESENT(bend_list)) molecule_kind%bend_list => bend_list
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_moves.F1505 NULLIFY (bend_list, bond_list, rmangle, mc_molecule_info)
1523 bend_list=bend_list, bond_list=bond_list, nbond=nbond)
1555 atom_a(bend_list(bend_number)%a) = 1
1556 CALL depth_first_search(bend_list(bend_number)%a, bend_list(bend_number)%b, &
1559 atom_c(bend_list(bend_number)%c) = 1
1560 CALL depth_first_search(bend_list(bend_number)%c, bend_list(bend_number)%b, &
1588 bond_a(i) = r_new(i, bend_list(bend_number)%a) - &
1589 r_new(i, bend_list(bend_number)%b)
1590 bond_c(i) = r_new(i, bend_list(bend_number)%c) - &
1591 r_new(i, bend_list(bend_number)%b)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_moves.F1506 NULLIFY (bend_list, bond_list, rmangle, mc_molecule_info)
1524 bend_list=bend_list, bond_list=bond_list, nbond=nbond)
1556 atom_a(bend_list(bend_number)%a) = 1
1557 CALL depth_first_search(bend_list(bend_number)%a, bend_list(bend_number)%b, &
1560 atom_c(bend_list(bend_number)%c) = 1
1561 CALL depth_first_search(bend_list(bend_number)%c, bend_list(bend_number)%b, &
1589 bond_a(i) = r_new(i, bend_list(bend_number)%a) - &
1590 r_new(i, bend_list(bend_number)%b)
1591 bond_c(i) = r_new(i, bend_list(bend_number)%c) - &
1592 r_new(i, bend_list(bend_number)%b)
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