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Searched refs:glbopt_section (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/swarm/
H A Dglbopt_input.F50 NULLIFY (glbopt_section, keyword, printkey)
63 CALL section_add_keyword(glbopt_section, keyword)
69 CALL section_add_keyword(glbopt_section, keyword)
75 CALL section_add_keyword(glbopt_section, keyword)
111 CALL history_declare_input(glbopt_section)
112 CALL minhop_declare_input(glbopt_section)
113 CALL mincrawl_declare_input(glbopt_section)
116 CALL section_release(glbopt_section)
124 SUBROUTINE history_declare_input(glbopt_section) argument
160 SUBROUTINE minhop_declare_input(glbopt_section) argument
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H A Dglbopt_master.F80 TYPE(section_vals_type), POINTER :: glbopt_section => Null() component
109 this%glbopt_section => section_vals_get_subs_vals(root_section, "SWARM%GLOBAL_OPT")
110 CALL section_vals_retain(this%glbopt_section)
112 CALL section_vals_val_get(this%glbopt_section, "E_TARGET", r_val=this%E_target)
113 CALL section_vals_val_get(this%glbopt_section, "METHOD", i_val=this%method)
119 this%glbopt_section, "PROGRESS_TRAJECTORY", &
126 CALL minhop_init(this%minhop, this%glbopt_section, n_walkers, iw)
129 CALL mincrawl_init(this%mincrawl, this%glbopt_section, n_walkers, iw, this%particle_set)
294 CALL section_vals_val_get(this%glbopt_section, "PROGRESS_TRAJECTORY%UNIT", &
335 this%glbopt_section, "PROGRESS_TRAJECTORY")
[all …]
H A Dglbopt_worker.F97 TYPE(section_vals_type), POINTER :: glbopt_section local
125 glbopt_section => section_vals_get_subs_vals(root_section, "SWARM%GLOBAL_OPT")
127 … CALL section_vals_val_get(glbopt_section, "BUMP_STEPS_UPWARDS", i_val=worker%bump_steps_upwards)
128 …CALL section_vals_val_get(glbopt_section, "BUMP_STEPS_DOWNWARDS", i_val=worker%bump_steps_downward…
129 CALL section_vals_val_get(glbopt_section, "MD_BUMPS_MAX", i_val=worker%md_bumps_max)
130 CALL section_vals_val_get(glbopt_section, "FRAGMENTATION_THRESHOLD", r_val=dist_in_angstrom)
H A Dglbopt_minhop.F97 SUBROUTINE minhop_init(this, glbopt_section, n_workers, iw) argument
99 TYPE(section_vals_type), POINTER :: glbopt_section local
109 minhop_section => section_vals_get_subs_vals(glbopt_section, "MINIMA_HOPPING")
121 history_section => section_vals_get_subs_vals(glbopt_section, "HISTORY")
H A Dglbopt_mincrawl.F103 SUBROUTINE mincrawl_init(this, glbopt_section, n_workers, iw, particle_set) argument
105 TYPE(section_vals_type), POINTER :: glbopt_section local
117 this%mincrawl_section => section_vals_get_subs_vals(glbopt_section, "MINIMA_CRAWLING")
136 history_section => section_vals_get_subs_vals(glbopt_section, "HISTORY")
/dports/science/cp2k-data/cp2k-7.1.0/src/swarm/
H A Dglbopt_input.F50 NULLIFY (glbopt_section, keyword, printkey)
63 CALL section_add_keyword(glbopt_section, keyword)
69 CALL section_add_keyword(glbopt_section, keyword)
75 CALL section_add_keyword(glbopt_section, keyword)
111 CALL history_declare_input(glbopt_section)
112 CALL minhop_declare_input(glbopt_section)
113 CALL mincrawl_declare_input(glbopt_section)
116 CALL section_release(glbopt_section)
124 SUBROUTINE history_declare_input(glbopt_section) argument
160 SUBROUTINE minhop_declare_input(glbopt_section) argument
[all …]
H A Dglbopt_master.F80 TYPE(section_vals_type), POINTER :: glbopt_section => Null() component
109 this%glbopt_section => section_vals_get_subs_vals(root_section, "SWARM%GLOBAL_OPT")
110 CALL section_vals_retain(this%glbopt_section)
112 CALL section_vals_val_get(this%glbopt_section, "E_TARGET", r_val=this%E_target)
113 CALL section_vals_val_get(this%glbopt_section, "METHOD", i_val=this%method)
119 this%glbopt_section, "PROGRESS_TRAJECTORY", &
126 CALL minhop_init(this%minhop, this%glbopt_section, n_walkers, iw)
129 CALL mincrawl_init(this%mincrawl, this%glbopt_section, n_walkers, iw, this%particle_set)
294 CALL section_vals_val_get(this%glbopt_section, "PROGRESS_TRAJECTORY%UNIT", &
335 this%glbopt_section, "PROGRESS_TRAJECTORY")
[all …]
H A Dglbopt_worker.F98 TYPE(section_vals_type), POINTER :: glbopt_section local
126 glbopt_section => section_vals_get_subs_vals(root_section, "SWARM%GLOBAL_OPT")
128 … CALL section_vals_val_get(glbopt_section, "BUMP_STEPS_UPWARDS", i_val=worker%bump_steps_upwards)
129 …CALL section_vals_val_get(glbopt_section, "BUMP_STEPS_DOWNWARDS", i_val=worker%bump_steps_downward…
130 CALL section_vals_val_get(glbopt_section, "MD_BUMPS_MAX", i_val=worker%md_bumps_max)
131 CALL section_vals_val_get(glbopt_section, "FRAGMENTATION_THRESHOLD", r_val=dist_in_angstrom)
H A Dglbopt_minhop.F97 SUBROUTINE minhop_init(this, glbopt_section, n_workers, iw) argument
99 TYPE(section_vals_type), POINTER :: glbopt_section local
109 minhop_section => section_vals_get_subs_vals(glbopt_section, "MINIMA_HOPPING")
121 history_section => section_vals_get_subs_vals(glbopt_section, "HISTORY")
H A Dglbopt_mincrawl.F106 SUBROUTINE mincrawl_init(this, glbopt_section, n_workers, iw, particle_set) argument
108 TYPE(section_vals_type), POINTER :: glbopt_section local
120 this%mincrawl_section => section_vals_get_subs_vals(glbopt_section, "MINIMA_CRAWLING")
139 history_section => section_vals_get_subs_vals(glbopt_section, "HISTORY")