/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_fields_util.F | 571 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) [all …]
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H A D | fist_intra_force.F | 165 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, & [all …]
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H A D | force_fields_all.F | 251 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 [all …]
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H A D | topology_connectivity_util.F | 84 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) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_fields_util.F | 571 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) [all …]
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H A D | fist_intra_force.F | 165 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, & [all …]
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H A D | force_fields_all.F | 251 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 [all …]
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H A D | topology_connectivity_util.F | 84 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) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | molecule_kind_types.F | 163 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | molecule_kind_types.F | 163 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | mc_moves.F | 1505 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) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | mc_moves.F | 1506 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) [all …]
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