Searched defs:bonded_correct_gaussian (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | fist_nonbond_force.F | 660 CHARACTER(LEN=*), PARAMETER :: routineN = 'bonded_correct_gaussian', & argument
661 routineP = moduleN//':'//routineN
663 INTEGER :: atom_a, atom_b, group, handle, iatom, iend, igrp, ilist, ipair, istart, kind_a, &
664 kind_b, natoms_per_kind, nkind, npairs, shell_a, shell_b
666 LOGICAL :: a_is_shell, b_is_shell, do_multipoles, &
667 full_nl, shell_adiabatic
668 … REAL(KIND=dp) :: alpha, const, fac_cor, fac_ei, qcore_a, &
669 qcore_b, qeff_a, qeff_b, qshell_a, &
671 REAL(KIND=dp), DIMENSION(3) :: rca, rcb, rsa, rsb
676 TYPE(pair_potential_pp_type), POINTER :: potparm, potparm14
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | fist_nonbond_force.F | 660 CHARACTER(LEN=*), PARAMETER :: routineN = 'bonded_correct_gaussian', & argument
661 routineP = moduleN//':'//routineN
663 INTEGER :: atom_a, atom_b, group, handle, iatom, iend, igrp, ilist, ipair, istart, kind_a, &
664 kind_b, natoms_per_kind, nkind, npairs, shell_a, shell_b
666 LOGICAL :: a_is_shell, b_is_shell, do_multipoles, &
667 full_nl, shell_adiabatic
668 … REAL(KIND=dp) :: alpha, const, fac_cor, fac_ei, qcore_a, &
669 qcore_b, qeff_a, qeff_b, qshell_a, &
671 REAL(KIND=dp), DIMENSION(3) :: rca, rcb, rsa, rsb
676 TYPE(pair_potential_pp_type), POINTER :: potparm, potparm14
[all …]
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