/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | mc_environment_types.F | 23 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
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H A D | mc_run.F | 126 DIMENSION(:), POINTER :: mc_par local 353 SUBROUTINE equilize_mc_sim_parameters(mc_par, iw) argument 355 DIMENSION(:), POINTER :: mc_par local
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H A D | mc_control.F | 76 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
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H A D | mc_moves.F | 139 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 …]
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H A D | mc_types.F | 180 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 …]
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H A D | mc_move_control.F | 429 SUBROUTINE mc_move_update(mc_par, move_updates, molecule_type, flag, & argument 432 TYPE(mc_simpar_type), POINTER :: mc_par local
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H A D | mc_ge_moves.F | 98 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
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H A D | tamc_run.F | 184 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
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H A D | mc_misc.F | 113 SUBROUTINE final_mc_write(mc_par, all_moves, iw, energy_check, initial_energy, & argument 116 TYPE(mc_simpar_type), POINTER :: mc_par local
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H A D | mc_ensembles.F | 172 DIMENSION(:), POINTER :: mc_par local 1198 DIMENSION(:), POINTER :: mc_par local
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H A D | mc_coordinates.F | 1016 SUBROUTINE cluster_search(mc_par, force_env, cluster, nchains, nunits, mol_type, total_clus) argument 1018 TYPE(mc_simpar_type), POINTER :: mc_par local
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | mc_environment_types.F | 23 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
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H A D | mc_run.F | 128 DIMENSION(:), POINTER :: mc_par local 358 SUBROUTINE equilize_mc_sim_parameters(mc_par, iw) argument 360 DIMENSION(:), POINTER :: mc_par local
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H A D | mc_control.F | 77 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
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H A D | mc_moves.F | 140 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 …]
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H A D | mc_types.F | 180 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 …]
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H A D | mc_move_control.F | 429 SUBROUTINE mc_move_update(mc_par, move_updates, molecule_type, flag, & argument 432 TYPE(mc_simpar_type), POINTER :: mc_par local
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H A D | mc_ge_moves.F | 99 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
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H A D | tamc_run.F | 187 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
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H A D | mc_misc.F | 113 SUBROUTINE final_mc_write(mc_par, all_moves, iw, energy_check, initial_energy, & argument 116 TYPE(mc_simpar_type), POINTER :: mc_par local
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H A D | mc_ensembles.F | 173 DIMENSION(:), POINTER :: mc_par local 1199 DIMENSION(:), POINTER :: mc_par local
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H A D | mc_coordinates.F | 1017 SUBROUTINE cluster_search(mc_par, force_env, cluster, nchains, nunits, mol_type, total_clus) argument 1019 TYPE(mc_simpar_type), POINTER :: mc_par local
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