| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
| H A D | mc_moves.F | 213 CALL force_env_get(bias_env, subsys=subsys)
331 CALL force_env_get(bias_env, &
390 CALL force_env_get(bias_env, subsys=subsys)
505 CALL force_env_get(bias_env, subsys=subsys)
576 CALL force_env_get(bias_env, &
614 CALL force_env_get(bias_env, subsys=subsys)
737 CALL force_env_get(bias_env, subsys=subsys)
879 CALL force_env_get(bias_env, &
2196 CALL force_env_get(bias_env, subsys=subsys)
2558 CALL force_env_get(bias_env, subsys=subsys)
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| H A D | mc_ensembles.F | 184 ALLOCATE (bias_env(1:nboxes))
337 CALL mc_create_bias_force_env(bias_env(ibox)%force_env, &
344 CALL force_env_get(bias_env(ibox)%force_env, &
503 CALL force_env_release(bias_env(ibox)%force_env)
536 bias_env(ibox)%force_env, &
538 CALL force_env_get(bias_env(ibox)%force_env, &
556 CALL mc_ge_swap_move(mc_par, force_env, bias_env, moves, &
672 bias_env(box_number)%force_env, &
855 CALL mc_Quickstep_move(mc_par, force_env, bias_env, &
1074 CALL force_env_release(bias_env(ibox)%force_env)
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| H A D | mc_ge_moves.F | 98 SUBROUTINE mc_Quickstep_move(mc_par, force_env, bias_env, moves, & argument
106 TYPE(force_env_p_type), DIMENSION(:), POINTER :: force_env, bias_env local
181 CALL force_env_get(bias_env(ibox)%force_env, &
241 CALL check_for_overlap(bias_env(ibox)%force_env, &
422 SUBROUTINE mc_ge_swap_move(mc_par, force_env, bias_env, moves, & argument
429 TYPE(force_env_p_type), DIMENSION(:), POINTER :: force_env, bias_env local
613 CALL force_env_get(bias_env(insert_box)%force_env, &
615 CALL force_env_get(bias_env(remove_box)%force_env, &
960 CALL generate_cbmc_swap_config(bias_env(remove_box)%force_env, &
1076 CALL force_env_release(bias_env(insert_box)%force_env)
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| H A D | mc_control.F | 395 SUBROUTINE mc_create_bias_force_env(bias_env, r, atom_symbols, nunits_tot, & argument
398 TYPE(force_env_type), POINTER :: bias_env local
417 CALL mc_create_force_env(bias_env, input_declaration, para_env, 'bias_temp.dat')
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
| H A D | mc_moves.F | 214 CALL force_env_get(bias_env, subsys=subsys)
332 CALL force_env_get(bias_env, &
391 CALL force_env_get(bias_env, subsys=subsys)
506 CALL force_env_get(bias_env, subsys=subsys)
577 CALL force_env_get(bias_env, &
615 CALL force_env_get(bias_env, subsys=subsys)
738 CALL force_env_get(bias_env, subsys=subsys)
880 CALL force_env_get(bias_env, &
2197 CALL force_env_get(bias_env, subsys=subsys)
2559 CALL force_env_get(bias_env, subsys=subsys)
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| H A D | mc_ensembles.F | 185 ALLOCATE (bias_env(1:nboxes))
338 CALL mc_create_bias_force_env(bias_env(ibox)%force_env, &
345 CALL force_env_get(bias_env(ibox)%force_env, &
504 CALL force_env_release(bias_env(ibox)%force_env)
537 bias_env(ibox)%force_env, &
539 CALL force_env_get(bias_env(ibox)%force_env, &
557 CALL mc_ge_swap_move(mc_par, force_env, bias_env, moves, &
673 bias_env(box_number)%force_env, &
856 CALL mc_Quickstep_move(mc_par, force_env, bias_env, &
1075 CALL force_env_release(bias_env(ibox)%force_env)
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| H A D | mc_ge_moves.F | 99 SUBROUTINE mc_Quickstep_move(mc_par, force_env, bias_env, moves, & argument
107 TYPE(force_env_p_type), DIMENSION(:), POINTER :: force_env, bias_env local
182 CALL force_env_get(bias_env(ibox)%force_env, &
242 CALL check_for_overlap(bias_env(ibox)%force_env, &
423 SUBROUTINE mc_ge_swap_move(mc_par, force_env, bias_env, moves, & argument
430 TYPE(force_env_p_type), DIMENSION(:), POINTER :: force_env, bias_env local
614 CALL force_env_get(bias_env(insert_box)%force_env, &
616 CALL force_env_get(bias_env(remove_box)%force_env, &
961 CALL generate_cbmc_swap_config(bias_env(remove_box)%force_env, &
1077 CALL force_env_release(bias_env(insert_box)%force_env)
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| H A D | mc_control.F | 396 SUBROUTINE mc_create_bias_force_env(bias_env, r, atom_symbols, nunits_tot, & argument
399 TYPE(force_env_type), POINTER :: bias_env local
418 CALL mc_create_force_env(bias_env, input_declaration, para_env, 'bias_temp.dat')
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