Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Callback used by global geometry optimization schemes
10 : !> \author Ole Schuett
11 : ! **************************************************************************************************
12 : MODULE glbopt_callback
13 : USE cp_subsys_types, ONLY: cp_subsys_get,&
14 : cp_subsys_type,&
15 : pack_subsys_particles
16 : USE force_env_types, ONLY: force_env_get,&
17 : force_env_type
18 : USE kinds, ONLY: dp
19 : USE md_ener_types, ONLY: md_ener_type
20 : USE md_environment_types, ONLY: get_md_env,&
21 : md_environment_type
22 : USE mdctrl_types, ONLY: glbopt_mdctrl_data_type
23 : #include "../base/base_uses.f90"
24 :
25 : IMPLICIT NONE
26 : PRIVATE
27 :
28 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'glbopt_callback'
29 :
30 : PUBLIC :: glbopt_md_callback
31 :
32 : CONTAINS
33 :
34 : ! **************************************************************************************************
35 : !> \brief Callback used to hook into the main MD-loop.
36 : !> It recognizes and counts bumps in the potential energy.
37 : !> When MD_BUMPS_MAX is reached, the MD simulations is stoped.
38 : !> \param mdctrl_data ...
39 : !> \param md_env ...
40 : !> \param should_stop ...
41 : !> \author Ole Schuett
42 : ! **************************************************************************************************
43 2689 : SUBROUTINE glbopt_md_callback(mdctrl_data, md_env, should_stop)
44 : TYPE(glbopt_mdctrl_data_type), POINTER :: mdctrl_data
45 : TYPE(md_environment_type), POINTER :: md_env
46 : LOGICAL, INTENT(inout) :: should_stop
47 :
48 : INTEGER :: i, iw, n_atoms
49 : INTEGER, POINTER :: itimes
50 : LOGICAL :: passed_minimum
51 2689 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: positions
52 : TYPE(cp_subsys_type), POINTER :: subsys
53 : TYPE(force_env_type), POINTER :: force_env
54 : TYPE(md_ener_type), POINTER :: md_ener
55 :
56 2689 : CPASSERT(ASSOCIATED(mdctrl_data))
57 2689 : CPASSERT(ASSOCIATED(md_env))
58 :
59 2689 : iw = mdctrl_data%output_unit
60 :
61 : ! add new potential energy value to history
62 2689 : NULLIFY (md_ener, itimes)
63 2689 : CALL get_md_env(md_env=md_env, md_ener=md_ener, itimes=itimes, force_env=force_env)
64 2689 : mdctrl_data%itimes = itimes
65 :
66 16134 : mdctrl_data%epot_history(:) = EOSHIFT(mdctrl_data%epot_history, shift=-1)
67 2689 : mdctrl_data%epot_history(1) = md_ener%epot
68 :
69 : ! check if we passed a minimum
70 2689 : passed_minimum = .TRUE.
71 8067 : DO i = 1, mdctrl_data%bump_steps_upwards
72 5378 : IF (mdctrl_data%epot_history(i) <= mdctrl_data%epot_history(i + 1)) &
73 4832 : passed_minimum = .FALSE.
74 : END DO
75 :
76 8067 : DO i = mdctrl_data%bump_steps_upwards + 1, mdctrl_data%bump_steps_upwards + mdctrl_data%bump_steps_downwards
77 5378 : IF (mdctrl_data%epot_history(i) >= mdctrl_data%epot_history(i + 1)) &
78 5974 : passed_minimum = .FALSE.
79 : END DO
80 :
81 : ! count the passed bumps and stop md_run when md_bumps_max is reached.
82 2689 : IF (passed_minimum) &
83 75 : mdctrl_data%md_bump_counter = mdctrl_data%md_bump_counter + 1
84 :
85 2689 : IF (mdctrl_data%md_bump_counter >= mdctrl_data%md_bumps_max) THEN
86 25 : should_stop = .TRUE.
87 25 : IF (iw > 0) WRITE (iw, "(A)") " GLBOPT| Stopping MD because of MD_BUMPS_MAX."
88 : END IF
89 :
90 2689 : CALL force_env_get(force_env, subsys=subsys)
91 2689 : CALL cp_subsys_get(subsys, natom=n_atoms)
92 8067 : ALLOCATE (positions(3*n_atoms))
93 2689 : CALL pack_subsys_particles(subsys, r=positions)
94 :
95 5378 : END SUBROUTINE glbopt_md_callback
96 :
97 : END MODULE glbopt_callback
98 :
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