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 Utilities for Molecular Dynamics
10 : !> \author Teodoro Laino [tlaino] - University of Zurich - 09.2007
11 : ! **************************************************************************************************
12 : MODULE md_util
13 :
14 : USE cp_files, ONLY: close_file,&
15 : open_file
16 : USE cp_log_handling, ONLY: cp_get_default_logger,&
17 : cp_logger_type
18 : USE cp_output_handling, ONLY: cp_print_key_generate_filename
19 : USE input_cp2k_restarts, ONLY: write_restart
20 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
21 : section_vals_type,&
22 : section_vals_val_get
23 : USE kinds, ONLY: default_path_length,&
24 : dp
25 : USE md_energies, ONLY: md_write_output
26 : USE md_environment_types, ONLY: md_environment_type
27 : USE message_passing, ONLY: mp_para_env_type
28 : #include "../base/base_uses.f90"
29 :
30 : IMPLICIT NONE
31 :
32 : PRIVATE
33 :
34 : ! *** Global parameters ***
35 :
36 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'md_util'
37 :
38 : PUBLIC :: md_output, &
39 : read_vib_eigs_unformatted
40 :
41 : CONTAINS
42 :
43 : ! **************************************************************************************************
44 : !> \brief collects the part of the MD that, basically, does the output
45 : !> \param md_env ...
46 : !> \param md_section ...
47 : !> \param root_section ...
48 : !> \param forced_io ...
49 : !> \par History
50 : !> 03.2006 created [Joost VandeVondele]
51 : ! **************************************************************************************************
52 40631 : SUBROUTINE md_output(md_env, md_section, root_section, forced_io)
53 : TYPE(md_environment_type), POINTER :: md_env
54 : TYPE(section_vals_type), POINTER :: md_section, root_section
55 : LOGICAL, INTENT(IN) :: forced_io
56 :
57 : CHARACTER(LEN=*), PARAMETER :: routineN = 'md_output'
58 :
59 : INTEGER :: handle
60 : LOGICAL :: do_print
61 : TYPE(section_vals_type), POINTER :: print_section
62 :
63 40631 : CALL timeset(routineN, handle)
64 40631 : do_print = .TRUE.
65 40631 : IF (forced_io) THEN
66 29 : print_section => section_vals_get_subs_vals(md_section, "PRINT")
67 29 : CALL section_vals_val_get(print_section, "FORCE_LAST", l_val=do_print)
68 : END IF
69 40631 : IF (do_print) THEN
70 : ! Dumps all files related to the MD run
71 40627 : CALL md_write_output(md_env)
72 40627 : CALL write_restart(md_env=md_env, root_section=root_section)
73 : END IF
74 40631 : CALL timestop(handle)
75 :
76 40631 : END SUBROUTINE md_output
77 :
78 : ! **************************************************************************************************
79 : !> \brief read eigenvalues and eigenvectors of Hessian from vibrational analysis results, for use
80 : !> of initialising MD simulations. Expects to read an unformatted binary file
81 : !> \param md_section : input section object containing MD subsections and keywords. This should
82 : !> provide the filename to read vib analysis eigenvalues and eigenvectors.
83 : !> If the filename is not explicitly specified by the user in the input, then
84 : !> it will use the default CARTESIAN_EIGS print key filename defined in the
85 : !> vibrational analysis input section as the filename.
86 : !> \param vib_section : input section object containing vibrational analysis subsections
87 : !> and keywords
88 : !> \param para_env : cp2k mpi environment object, needed for IO in parallel computations
89 : !> \param dof : outputs the total number of eigenvalues (no. degrees of freedom) read from the file
90 : !> \param eigenvalues : outputs the eigenvalues (Cartesian frequencies) read from the file
91 : !> \param eigenvectors : outputs the corresponding eigenvectors read from the file
92 : !> \author Lianheng Tong, lianheng.tong@kcl.ac.uk
93 : ! **************************************************************************************************
94 4 : SUBROUTINE read_vib_eigs_unformatted(md_section, &
95 : vib_section, &
96 : para_env, &
97 : dof, &
98 2 : eigenvalues, &
99 2 : eigenvectors)
100 : TYPE(section_vals_type), POINTER :: md_section, vib_section
101 : TYPE(mp_para_env_type), POINTER :: para_env
102 : INTEGER, INTENT(OUT) :: dof
103 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
104 : REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: eigenvectors
105 :
106 : CHARACTER(LEN=default_path_length) :: filename
107 : INTEGER :: jj, n_rep_val, unit_nr
108 : LOGICAL :: exist
109 : TYPE(cp_logger_type), POINTER :: logger
110 : TYPE(section_vals_type), POINTER :: print_key
111 :
112 2 : logger => cp_get_default_logger()
113 2 : dof = 0
114 20 : eigenvalues = 0.0_dp
115 182 : eigenvectors = 0.0_dp
116 : ! obtain file name
117 : CALL section_vals_val_get(md_section, "INITIAL_VIBRATION%VIB_EIGS_FILE_NAME", &
118 2 : n_rep_val=n_rep_val)
119 2 : IF (n_rep_val > 0) THEN
120 2 : CALL section_vals_val_get(md_section, "INITIAL_VIBRATION%VIB_EIGS_FILE_NAME", c_val=filename)
121 : ELSE
122 0 : print_key => section_vals_get_subs_vals(vib_section, "PRINT%CARTESIAN_EIGS")
123 : filename = cp_print_key_generate_filename(logger, print_key, extension="eig", &
124 0 : my_local=.FALSE.)
125 : END IF
126 : ! read file
127 2 : IF (para_env%is_source()) THEN
128 1 : INQUIRE (FILE=filename, exist=exist)
129 1 : IF (.NOT. exist) THEN
130 0 : CPABORT("File "//filename//" is not found.")
131 : END IF
132 : CALL open_file(file_name=filename, &
133 : file_action="READ", &
134 : file_form="UNFORMATTED", &
135 : file_status="OLD", &
136 1 : unit_number=unit_nr)
137 : ! the first record contains one integer giving degrees of freedom
138 1 : READ (unit_nr) dof
139 1 : IF (dof > SIZE(eigenvalues)) THEN
140 0 : CPABORT("Too many DoFs found in "//filename)
141 : END IF
142 : ! the second record contains the eigenvalues
143 1 : READ (unit_nr) eigenvalues(1:dof)
144 : ! the rest of the records contain the eigenvectors
145 10 : DO jj = 1, dof
146 10 : READ (unit_nr) eigenvectors(1:dof, jj)
147 : END DO
148 : END IF
149 : ! broadcast to all compulational nodes. note that it is assumed
150 : ! that source is the ionode
151 2 : CALL para_env%bcast(dof)
152 38 : CALL para_env%bcast(eigenvalues)
153 362 : CALL para_env%bcast(eigenvectors)
154 : ! close file
155 2 : IF (para_env%is_source()) THEN
156 1 : CALL close_file(unit_number=unit_nr)
157 : END IF
158 2 : END SUBROUTINE read_vib_eigs_unformatted
159 :
160 : END MODULE md_util
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