Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Contains type used for a Simulation Cell Optimization
10 : !> \par History
11 : !> none
12 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
13 : ! **************************************************************************************************
14 : MODULE cell_opt_types
15 :
16 : USE cell_methods, ONLY: cell_create
17 : USE cell_opt_utils, ONLY: read_external_press_tensor
18 : USE cell_types, ONLY: cell_clone,&
19 : cell_release,&
20 : cell_type
21 : USE cp_log_handling, ONLY: cp_get_default_logger,&
22 : cp_logger_type
23 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
24 : cp_print_key_unit_nr
25 : USE cp_subsys_types, ONLY: cp_subsys_get,&
26 : cp_subsys_type
27 : USE cp_units, ONLY: cp_unit_from_cp2k
28 : USE force_env_types, ONLY: force_env_get,&
29 : force_env_type
30 : USE input_constants, ONLY: fix_none,&
31 : fix_x,&
32 : fix_xy,&
33 : fix_xz,&
34 : fix_y,&
35 : fix_yz,&
36 : fix_z
37 : USE input_section_types, ONLY: section_vals_type,&
38 : section_vals_val_get
39 : USE kinds, ONLY: dp
40 : USE particle_list_types, ONLY: particle_list_type
41 : #include "../base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 : PRIVATE
45 :
46 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
47 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_opt_types'
48 :
49 : PUBLIC :: cell_opt_env_type, &
50 : cell_opt_env_create, &
51 : cell_opt_env_release
52 :
53 : ! **************************************************************************************************
54 : !> \brief Type containing all informations abour the simulation cell optimization
55 : !> \par History
56 : !> none
57 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
58 : ! **************************************************************************************************
59 : TYPE cell_opt_env_type
60 : ! Simulation cell optimization parameters
61 : INTEGER :: constraint_id = fix_none
62 : LOGICAL :: keep_angles = .FALSE., &
63 : keep_symmetry = .FALSE., &
64 : keep_volume = .FALSE.
65 : REAL(KIND=dp) :: pres_ext = 0.0_dp, pres_int = 0.0_dp, pres_tol = 0.0_dp, pres_constr = 0.0_dp
66 : REAL(KIND=dp), DIMENSION(3, 3) :: mtrx = 0.0_dp
67 : REAL(KIND=dp), DIMENSION(3, 3) :: rot_matrix = 0.0_dp
68 : TYPE(cell_type), POINTER :: ref_cell => NULL()
69 : END TYPE cell_opt_env_type
70 :
71 : CONTAINS
72 :
73 : ! **************************************************************************************************
74 : !> \brief ...
75 : !> \param cell_env ...
76 : !> \param force_env ...
77 : !> \param geo_section ...
78 : !> \par History
79 : !> none
80 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
81 : ! **************************************************************************************************
82 5824 : SUBROUTINE cell_opt_env_create(cell_env, force_env, geo_section)
83 : TYPE(cell_opt_env_type), INTENT(OUT) :: cell_env
84 : TYPE(force_env_type), POINTER :: force_env
85 : TYPE(section_vals_type), POINTER :: geo_section
86 :
87 : CHARACTER(LEN=4) :: label
88 : INTEGER :: ip, output_unit
89 : REAL(KIND=dp), DIMENSION(3) :: r
90 : TYPE(cell_type), POINTER :: cell
91 : TYPE(cp_logger_type), POINTER :: logger
92 : TYPE(cp_subsys_type), POINTER :: subsys
93 : TYPE(particle_list_type), POINTER :: particles
94 :
95 224 : NULLIFY (cell_env%ref_cell, cell, subsys, particles)
96 224 : CALL force_env_get(force_env, cell=cell, subsys=subsys)
97 224 : CALL cell_create(cell_env%ref_cell)
98 224 : CALL cell_clone(cell, cell_env%ref_cell, tag="REF_CELL_OPT")
99 224 : CALL section_vals_val_get(geo_section, "KEEP_VOLUME", l_val=cell_env%keep_volume)
100 224 : CALL section_vals_val_get(geo_section, "KEEP_ANGLES", l_val=cell_env%keep_angles)
101 224 : CALL section_vals_val_get(geo_section, "KEEP_SYMMETRY", l_val=cell_env%keep_symmetry)
102 224 : CALL section_vals_val_get(geo_section, "PRESSURE_TOLERANCE", r_val=cell_env%pres_tol)
103 224 : CALL section_vals_val_get(geo_section, "CONSTRAINT", i_val=cell_env%constraint_id)
104 :
105 : ! Compute the rotation matrix that give the cell vectors in the "canonical" orientation
106 11872 : cell_env%rot_matrix = MATMUL(cell_env%ref_cell%hmat, cell%h_inv)
107 :
108 : ! Get the external pressure
109 : CALL read_external_press_tensor(geo_section, cell, cell_env%pres_ext, cell_env%mtrx, &
110 224 : cell_env%rot_matrix)
111 :
112 : ! Rotate particles accordingly
113 224 : CALL cp_subsys_get(subsys, particles=particles)
114 18372 : DO ip = 1, particles%n_els
115 18148 : r = MATMUL(TRANSPOSE(cell_env%rot_matrix), particles%els(ip)%r)
116 72816 : particles%els(ip)%r = r
117 : END DO
118 :
119 : ! Print cell optimisation setup
120 224 : NULLIFY (logger)
121 224 : logger => cp_get_default_logger()
122 224 : output_unit = cp_print_key_unit_nr(logger, geo_section, "PRINT%CELL", extension=".Log")
123 224 : IF (output_unit > 0) THEN
124 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T61,F20.1)") &
125 112 : "CELL_OPT| Pressure tolerance [bar]: ", cp_unit_from_cp2k(cell_env%pres_tol, "bar")
126 112 : IF (cell_env%keep_volume) THEN
127 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
128 3 : "CELL_OPT| Keep volume of cell: ", "YES"
129 : ELSE
130 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
131 109 : "CELL_OPT| Keep volume of cell: ", " NO"
132 : END IF
133 112 : IF (cell_env%keep_angles) THEN
134 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
135 15 : "CELL_OPT| Keep angles between the cell vectors: ", "YES"
136 : ELSE
137 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
138 97 : "CELL_OPT| Keep angles between the cell vectors: ", " NO"
139 : END IF
140 112 : IF (cell_env%keep_symmetry) THEN
141 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
142 21 : "CELL_OPT| Keep cell symmetry: ", "YES"
143 : ELSE
144 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
145 91 : "CELL_OPT| Keep cell symmetry: ", " NO"
146 : END IF
147 112 : SELECT CASE (cell_env%constraint_id)
148 : CASE (fix_x)
149 0 : label = " X"
150 : CASE (fix_y)
151 0 : label = " Y"
152 : CASE (fix_z)
153 1 : label = " Z"
154 : CASE (fix_xy)
155 1 : label = " XY"
156 : CASE (fix_xz)
157 0 : label = " XZ"
158 : CASE (fix_yz)
159 0 : label = " YZ"
160 : CASE (fix_none)
161 112 : label = "NONE"
162 : END SELECT
163 : WRITE (UNIT=output_unit, FMT="(T2,A,T77,A4)") &
164 112 : "CELL_OPT| Constraint: ", label
165 : END IF
166 224 : CALL cp_print_key_finished_output(output_unit, logger, geo_section, "PRINT%CELL")
167 :
168 224 : END SUBROUTINE cell_opt_env_create
169 :
170 : ! **************************************************************************************************
171 : !> \brief ...
172 : !> \param cell_env ...
173 : !> \par History
174 : !> none
175 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
176 : ! **************************************************************************************************
177 224 : SUBROUTINE cell_opt_env_release(cell_env)
178 : TYPE(cell_opt_env_type), INTENT(INOUT) :: cell_env
179 :
180 224 : CALL cell_release(cell_env%ref_cell)
181 :
182 224 : END SUBROUTINE cell_opt_env_release
183 :
184 0 : END MODULE cell_opt_types
|
