(git:f7c1873)
pair_potential_types.F File Reference

Go to the source code of this file.

Modules

module  pair_potential_types
 

Functions/Subroutines

subroutine, public pair_potential_types::compare_pot (pot1, pot2, compare)
 compare two different potentials More...
 
subroutine, public pair_potential_types::pair_potential_single_clean (potparm)
 Cleans the potential parameter type. More...
 
subroutine, public pair_potential_types::pair_potential_single_copy (potparm_source, potparm_dest)
 Copy two potential parameter type. More...
 
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...
 
subroutine, public pair_potential_types::pair_potential_pp_create (potparm, nkinds)
 Data-structure that constains potential parameters. More...
 
subroutine, public pair_potential_types::pair_potential_pp_release (potparm)
 Release Data-structure that constains potential parameters. More...
 
subroutine, public pair_potential_types::pair_potential_p_release (potparm)
 Release Data-structure that constains potential parameters. More...
 
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...
 
subroutine, public pair_potential_types::pair_potential_lj_create (lj)
 Cleans the LJ potential type. More...
 

Variables

integer, parameter, public pair_potential_types::multi_type = -1
 
integer, parameter, public pair_potential_types::nn_type = 0
 
integer, parameter, public pair_potential_types::lj_type = 1
 
integer, parameter, public pair_potential_types::lj_charmm_type = 2
 
integer, parameter, public pair_potential_types::ft_type = 3
 
integer, parameter, public pair_potential_types::wl_type = 4
 
integer, parameter, public pair_potential_types::gw_type = 5
 
integer, parameter, public pair_potential_types::ip_type = 6
 
integer, parameter, public pair_potential_types::ea_type = 7
 
integer, parameter, public pair_potential_types::b4_type = 8
 
integer, parameter, public pair_potential_types::bm_type = 9
 
integer, parameter, public pair_potential_types::gp_type = 10
 
integer, parameter, public pair_potential_types::tersoff_type = 11
 
integer, parameter, public pair_potential_types::ftd_type = 12
 
integer, parameter, public pair_potential_types::siepmann_type = 13
 
integer, parameter, public pair_potential_types::gal_type = 14
 
integer, parameter, public pair_potential_types::quip_type = 15
 
integer, parameter, public pair_potential_types::nequip_type = 16
 
integer, parameter, public pair_potential_types::allegro_type = 17
 
integer, parameter, public pair_potential_types::gal21_type = 18
 
integer, parameter, public pair_potential_types::tab_type = 19
 
integer, parameter, public pair_potential_types::deepmd_type = 20
 
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/)
 
integer, parameter, public pair_potential_types::nosh_nosh = 0
 
integer, parameter, public pair_potential_types::nosh_sh = 1
 
integer, parameter, public pair_potential_types::sh_sh = 2
 
integer, dimension(3), parameter, public pair_potential_types::list_sh_type = (/nosh_nosh, nosh_sh, sh_sh/)
 
real(kind=dp), parameter, public pair_potential_types::not_initialized = -HUGE(0.0_dp)
 
integer, dimension(2), parameter, public pair_potential_types::do_potential_single_allocation = (/lj_type, lj_charmm_type/)
 
integer, dimension(2), parameter, public pair_potential_types::no_potential_single_allocation = (/-HUGE(0), -HUGE(0)/)
 
integer, dimension(2), public pair_potential_types::potential_single_allocation