| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
| H A D | mc_run.F | 123 TYPE(mc_input_file_type), POINTER :: mc_bias_file, mc_input_file local
235 CALL get_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
236 CALL mc_input_file_create(mc_bias_file, &
238 CALL set_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
325 CALL get_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
326 CALL mc_input_file_destroy(mc_bias_file)
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| H A D | mc_ge_moves.F | 469 TYPE(mc_input_file_type), POINTER :: mc_bias_file, mc_input_file local
482 NULLIFY (particles_old, mol_type, mol_type_test, mc_input_file, mc_bias_file)
711 CALL get_mc_par(mc_par(insert_box)%mc_par, mc_bias_file=mc_bias_file)
714 mc_bias_file)
738 CALL get_mc_par(mc_par(remove_box)%mc_par, mc_bias_file=mc_bias_file)
741 mc_bias_file)
770 CALL get_mc_par(mc_par(remove_box)%mc_par, mc_bias_file=mc_bias_file)
773 mc_bias_file)
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| H A D | mc_types.F | 137 mc_input_file, mc_bias_file component
390 … pmtraion_mol, mc_input_file, mc_bias_file, pmvol_box, pmclus_box, virial_temps, & argument
424 TYPE(mc_input_file_type), OPTIONAL, POINTER :: mc_input_file, mc_bias_file local
517 IF (PRESENT(mc_bias_file)) mc_bias_file => mc_par%mc_bias_file
654 mc_input_file, mc_bias_file, exp_max_val, exp_min_val, min_val, max_val, & argument
689 TYPE(mc_input_file_type), OPTIONAL, POINTER :: mc_input_file, mc_bias_file local
745 IF (PRESENT(mc_bias_file)) mc_par%mc_bias_file => mc_bias_file
875 ALLOCATE (mc_par%mc_bias_file)
892 DEALLOCATE (mc_par%mc_bias_file)
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| H A D | mc_ensembles.F | 167 TYPE(mc_input_file_type), POINTER :: mc_bias_file local
335 CALL get_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
339 … para_env, abc(:, ibox), nchains_box, input_declaration, mc_bias_file, &
526 mc_bias_file=mc_bias_file)
532 mc_bias_file, ionode)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
| H A D | mc_run.F | 125 TYPE(mc_input_file_type), POINTER :: mc_bias_file, mc_input_file local
237 CALL get_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
238 CALL mc_input_file_create(mc_bias_file, &
240 CALL set_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
327 CALL get_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
328 CALL mc_input_file_destroy(mc_bias_file)
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| H A D | mc_ge_moves.F | 470 TYPE(mc_input_file_type), POINTER :: mc_bias_file, mc_input_file local
483 NULLIFY (particles_old, mol_type, mol_type_test, mc_input_file, mc_bias_file)
712 CALL get_mc_par(mc_par(insert_box)%mc_par, mc_bias_file=mc_bias_file)
715 mc_bias_file)
739 CALL get_mc_par(mc_par(remove_box)%mc_par, mc_bias_file=mc_bias_file)
742 mc_bias_file)
771 CALL get_mc_par(mc_par(remove_box)%mc_par, mc_bias_file=mc_bias_file)
774 mc_bias_file)
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| H A D | mc_types.F | 137 mc_input_file, mc_bias_file component
390 … pmtraion_mol, mc_input_file, mc_bias_file, pmvol_box, pmclus_box, virial_temps, & argument
424 TYPE(mc_input_file_type), OPTIONAL, POINTER :: mc_input_file, mc_bias_file local
517 IF (PRESENT(mc_bias_file)) mc_bias_file => mc_par%mc_bias_file
654 mc_input_file, mc_bias_file, exp_max_val, exp_min_val, min_val, max_val, & argument
689 TYPE(mc_input_file_type), OPTIONAL, POINTER :: mc_input_file, mc_bias_file local
745 IF (PRESENT(mc_bias_file)) mc_par%mc_bias_file => mc_bias_file
875 ALLOCATE (mc_par%mc_bias_file)
892 DEALLOCATE (mc_par%mc_bias_file)
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| H A D | mc_ensembles.F | 168 TYPE(mc_input_file_type), POINTER :: mc_bias_file local
336 CALL get_mc_par(mc_par(ibox)%mc_par, mc_bias_file=mc_bias_file)
340 … para_env, abc(:, ibox), nchains_box, input_declaration, mc_bias_file, &
527 mc_bias_file=mc_bias_file)
533 mc_bias_file, ionode)
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