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Searched defs:mc_par (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_environment_types.F23 TYPE(mc_simpar_type), POINTER :: mc_par component
79 SUBROUTINE set_mc_env(mc_env, mc_par, force_env) argument
82 TYPE(mc_simpar_type), OPTIONAL, POINTER :: mc_par local
104 SUBROUTINE get_mc_env(mc_env, mc_par, force_env) argument
107 TYPE(mc_simpar_type), OPTIONAL, POINTER :: mc_par local
H A Dmc_run.F126 DIMENSION(:), POINTER :: mc_par local
353 SUBROUTINE equilize_mc_sim_parameters(mc_par, iw) argument
355 DIMENSION(:), POINTER :: mc_par local
H A Dmc_control.F76 SUBROUTINE write_mc_restart(nnstep, mc_par, nchains, force_env) argument
79 TYPE(mc_simpar_type), POINTER :: mc_par local
168 SUBROUTINE read_mc_restart(mc_par, force_env, iw, mc_nunits_tot, rng_stream) argument
170 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_moves.F139 TYPE(mc_simpar_type), POINTER :: mc_par local
435 TYPE(mc_simpar_type), POINTER :: mc_par local
659 TYPE(mc_simpar_type), POINTER :: mc_par local
961 TYPE(mc_simpar_type), POINTER :: mc_par local
1308 TYPE(mc_simpar_type), POINTER :: mc_par local
1476 TYPE(mc_simpar_type), POINTER :: mc_par local
1736 TYPE(mc_simpar_type), POINTER :: mc_par local
1945 SUBROUTINE mc_avbmc_move(mc_par, force_env, bias_env, moves, & argument
1951 TYPE(mc_simpar_type), POINTER :: mc_par local
2349 TYPE(mc_simpar_type), POINTER :: mc_par local
[all …]
H A Dmc_types.F180 TYPE(mc_simpar_type), POINTER :: mc_par component
399 TYPE(mc_simpar_type), POINTER :: mc_par local
647 SUBROUTINE set_mc_par(mc_par, rm, cl, & argument
663 TYPE(mc_simpar_type), POINTER :: mc_par local
844 SUBROUTINE mc_sim_par_create(mc_par, nmol_types) argument
846 TYPE(mc_simpar_type), POINTER :: mc_par local
884 SUBROUTINE mc_sim_par_destroy(mc_par) argument
886 TYPE(mc_simpar_type), POINTER :: mc_par local
1212 TYPE(mc_simpar_type), POINTER :: mc_par local
1730 SUBROUTINE find_mc_rcut(mc_par, force_env, lterminate) argument
[all …]
H A Dmc_move_control.F429 SUBROUTINE mc_move_update(mc_par, move_updates, molecule_type, flag, & argument
432 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_ge_moves.F98 SUBROUTINE mc_Quickstep_move(mc_par, force_env, bias_env, moves, & argument
105 DIMENSION(:), POINTER :: mc_par local
422 SUBROUTINE mc_ge_swap_move(mc_par, force_env, bias_env, moves, & argument
428 DIMENSION(:), POINTER :: mc_par local
1130 SUBROUTINE mc_ge_volume_move(mc_par, force_env, moves, move_updates, & argument
1134 DIMENSION(:), POINTER :: mc_par local
H A Dtamc_run.F184 TYPE(mc_simpar_type), POINTER :: mc_par local
899 TYPE(mc_simpar_type), POINTER :: mc_par local
995 …SUBROUTINE HMCsampler(globenv, force_env, averages, r, mc_par, moves, gmoves, rng_stream_mc, outpu… argument
1001 TYPE(mc_simpar_type), POINTER :: mc_par local
1129 SUBROUTINE mc_hmc_move(mc_par, force_env, globenv, moves, gmoves, old_epx, old_epz, & argument
1132 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_misc.F113 SUBROUTINE final_mc_write(mc_par, all_moves, iw, energy_check, initial_energy, & argument
116 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_ensembles.F172 DIMENSION(:), POINTER :: mc_par local
1198 DIMENSION(:), POINTER :: mc_par local
H A Dmc_coordinates.F1016 SUBROUTINE cluster_search(mc_par, force_env, cluster, nchains, nunits, mol_type, total_clus) argument
1018 TYPE(mc_simpar_type), POINTER :: mc_par local
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_environment_types.F23 TYPE(mc_simpar_type), POINTER :: mc_par component
79 SUBROUTINE set_mc_env(mc_env, mc_par, force_env) argument
82 TYPE(mc_simpar_type), OPTIONAL, POINTER :: mc_par local
104 SUBROUTINE get_mc_env(mc_env, mc_par, force_env) argument
107 TYPE(mc_simpar_type), OPTIONAL, POINTER :: mc_par local
H A Dmc_run.F128 DIMENSION(:), POINTER :: mc_par local
358 SUBROUTINE equilize_mc_sim_parameters(mc_par, iw) argument
360 DIMENSION(:), POINTER :: mc_par local
H A Dmc_control.F77 SUBROUTINE write_mc_restart(nnstep, mc_par, nchains, force_env) argument
80 TYPE(mc_simpar_type), POINTER :: mc_par local
169 SUBROUTINE read_mc_restart(mc_par, force_env, iw, mc_nunits_tot, rng_stream) argument
171 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_moves.F140 TYPE(mc_simpar_type), POINTER :: mc_par local
436 TYPE(mc_simpar_type), POINTER :: mc_par local
660 TYPE(mc_simpar_type), POINTER :: mc_par local
962 TYPE(mc_simpar_type), POINTER :: mc_par local
1309 TYPE(mc_simpar_type), POINTER :: mc_par local
1477 TYPE(mc_simpar_type), POINTER :: mc_par local
1737 TYPE(mc_simpar_type), POINTER :: mc_par local
1946 SUBROUTINE mc_avbmc_move(mc_par, force_env, bias_env, moves, & argument
1952 TYPE(mc_simpar_type), POINTER :: mc_par local
2350 TYPE(mc_simpar_type), POINTER :: mc_par local
[all …]
H A Dmc_types.F180 TYPE(mc_simpar_type), POINTER :: mc_par component
399 TYPE(mc_simpar_type), POINTER :: mc_par local
647 SUBROUTINE set_mc_par(mc_par, rm, cl, & argument
663 TYPE(mc_simpar_type), POINTER :: mc_par local
844 SUBROUTINE mc_sim_par_create(mc_par, nmol_types) argument
846 TYPE(mc_simpar_type), POINTER :: mc_par local
884 SUBROUTINE mc_sim_par_destroy(mc_par) argument
886 TYPE(mc_simpar_type), POINTER :: mc_par local
1212 TYPE(mc_simpar_type), POINTER :: mc_par local
1730 SUBROUTINE find_mc_rcut(mc_par, force_env, lterminate) argument
[all …]
H A Dmc_move_control.F429 SUBROUTINE mc_move_update(mc_par, move_updates, molecule_type, flag, & argument
432 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_ge_moves.F99 SUBROUTINE mc_Quickstep_move(mc_par, force_env, bias_env, moves, & argument
106 DIMENSION(:), POINTER :: mc_par local
423 SUBROUTINE mc_ge_swap_move(mc_par, force_env, bias_env, moves, & argument
429 DIMENSION(:), POINTER :: mc_par local
1131 SUBROUTINE mc_ge_volume_move(mc_par, force_env, moves, move_updates, & argument
1135 DIMENSION(:), POINTER :: mc_par local
H A Dtamc_run.F187 TYPE(mc_simpar_type), POINTER :: mc_par local
906 TYPE(mc_simpar_type), POINTER :: mc_par local
1005 …SUBROUTINE HMCsampler(globenv, force_env, averages, r, mc_par, moves, gmoves, rng_stream_mc, outpu… argument
1011 TYPE(mc_simpar_type), POINTER :: mc_par local
1139 SUBROUTINE mc_hmc_move(mc_par, force_env, globenv, moves, gmoves, old_epx, old_epz, & argument
1142 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_misc.F113 SUBROUTINE final_mc_write(mc_par, all_moves, iw, energy_check, initial_energy, & argument
116 TYPE(mc_simpar_type), POINTER :: mc_par local
H A Dmc_ensembles.F173 DIMENSION(:), POINTER :: mc_par local
1199 DIMENSION(:), POINTER :: mc_par local
H A Dmc_coordinates.F1017 SUBROUTINE cluster_search(mc_par, force_env, cluster, nchains, nunits, mol_type, total_clus) argument
1019 TYPE(mc_simpar_type), POINTER :: mc_par local