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subroutine, public | pair_potential_types::compare_pot (pot1, pot2, compare) |
| compare two different potentials More...
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subroutine, public | pair_potential_types::pair_potential_single_clean (potparm) |
| Cleans the potential parameter type. More...
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subroutine, public | pair_potential_types::pair_potential_single_copy (potparm_source, potparm_dest) |
| Copy two potential parameter type. More...
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subroutine, public | pair_potential_types::pair_potential_single_add (potparm_source, potparm_dest) |
| Add potential parameter type to an existing potential parameter type Used in case of multiple_potential definition. More...
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subroutine, public | pair_potential_types::pair_potential_pp_create (potparm, nkinds) |
| Data-structure that constains potential parameters. More...
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subroutine, public | pair_potential_types::pair_potential_pp_release (potparm) |
| Release Data-structure that constains potential parameters. More...
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subroutine, public | pair_potential_types::pair_potential_p_release (potparm) |
| Release Data-structure that constains potential parameters. More...
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subroutine, public | pair_potential_types::pair_potential_reallocate (p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd) |
| Cleans the potential parameter type. More...
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subroutine, public | pair_potential_types::pair_potential_lj_create (lj) |
| Cleans the LJ potential type. More...
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integer, parameter, public | pair_potential_types::multi_type = -1 |
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integer, parameter, public | pair_potential_types::nn_type = 0 |
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integer, parameter, public | pair_potential_types::lj_type = 1 |
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integer, parameter, public | pair_potential_types::lj_charmm_type = 2 |
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integer, parameter, public | pair_potential_types::ft_type = 3 |
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integer, parameter, public | pair_potential_types::wl_type = 4 |
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integer, parameter, public | pair_potential_types::gw_type = 5 |
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integer, parameter, public | pair_potential_types::ip_type = 6 |
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integer, parameter, public | pair_potential_types::ea_type = 7 |
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integer, parameter, public | pair_potential_types::b4_type = 8 |
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integer, parameter, public | pair_potential_types::bm_type = 9 |
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integer, parameter, public | pair_potential_types::gp_type = 10 |
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integer, parameter, public | pair_potential_types::tersoff_type = 11 |
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integer, parameter, public | pair_potential_types::ftd_type = 12 |
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integer, parameter, public | pair_potential_types::siepmann_type = 13 |
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integer, parameter, public | pair_potential_types::gal_type = 14 |
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integer, parameter, public | pair_potential_types::quip_type = 15 |
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integer, parameter, public | pair_potential_types::nequip_type = 16 |
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integer, parameter, public | pair_potential_types::allegro_type = 17 |
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integer, parameter, public | pair_potential_types::gal21_type = 18 |
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integer, parameter, public | pair_potential_types::tab_type = 19 |
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integer, parameter, public | pair_potential_types::deepmd_type = 20 |
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integer, dimension(21), parameter, public | pair_potential_types::list_pot = (/nn_type, lj_type, lj_charmm_type, ft_type, wl_type, gw_type, ip_type, ea_type, b4_type, bm_type, gp_type, tersoff_type, ftd_type, siepmann_type, gal_type, quip_type, nequip_type, allegro_type, gal21_type, tab_type, deepmd_type/) |
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integer, parameter, public | pair_potential_types::nosh_nosh = 0 |
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integer, parameter, public | pair_potential_types::nosh_sh = 1 |
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integer, parameter, public | pair_potential_types::sh_sh = 2 |
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integer, dimension(3), parameter, public | pair_potential_types::list_sh_type = (/nosh_nosh, nosh_sh, sh_sh/) |
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real(kind=dp), parameter, public | pair_potential_types::not_initialized = -HUGE(0.0_dp) |
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integer, dimension(2), parameter, public | pair_potential_types::do_potential_single_allocation = (/lj_type, lj_charmm_type/) |
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integer, dimension(2), parameter, public | pair_potential_types::no_potential_single_allocation = (/-HUGE(0), -HUGE(0)/) |
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integer, dimension(2), public | pair_potential_types::potential_single_allocation |
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