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: canonicalize_cell_matrix,&
17 : cell_create
18 : USE cell_opt_utils, ONLY: read_external_press_tensor
19 : USE cell_types, ONLY: cell_clone,&
20 : cell_release,&
21 : cell_type
22 : USE cp_log_handling, ONLY: cp_get_default_logger,&
23 : cp_logger_type
24 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
25 : cp_print_key_unit_nr
26 : USE cp_units, ONLY: cp_unit_from_cp2k
27 : USE force_env_types, ONLY: force_env_get,&
28 : force_env_type
29 : USE input_constants, ONLY: fix_none,&
30 : fix_x,&
31 : fix_xy,&
32 : fix_xz,&
33 : fix_y,&
34 : fix_yz,&
35 : fix_z
36 : USE input_section_types, ONLY: section_vals_type,&
37 : section_vals_val_get
38 : USE kinds, ONLY: dp
39 : #include "../base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 : PRIVATE
43 :
44 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
45 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_opt_types'
46 :
47 : PUBLIC :: cell_opt_env_type, &
48 : cell_opt_env_create, &
49 : cell_opt_env_release
50 :
51 : ! **************************************************************************************************
52 : !> \brief Type containing all informations abour the simulation cell optimization
53 : !> \par History
54 : !> none
55 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
56 : ! **************************************************************************************************
57 : TYPE cell_opt_env_type
58 : ! Simulation cell optimization parameters
59 : INTEGER :: constraint_id = fix_none
60 : LOGICAL :: keep_angles = .FALSE., &
61 : keep_symmetry = .FALSE., &
62 : keep_volume = .FALSE.
63 : REAL(KIND=dp) :: pres_ext = 0.0_dp, pres_int = 0.0_dp, pres_tol = 0.0_dp, pres_constr = 0.0_dp
64 : REAL(KIND=dp), DIMENSION(3, 3) :: mtrx = 0.0_dp
65 : ! Fixed rotations between the user's Cartesian frame and the canonical
66 : ! frame used for the six independent cell optimization variables.
67 : REAL(KIND=dp), DIMENSION(3, 3) :: input_to_opt = 0.0_dp, &
68 : opt_to_input = 0.0_dp
69 : TYPE(cell_type), POINTER :: opt_cell => NULL()
70 : END TYPE cell_opt_env_type
71 :
72 : CONTAINS
73 :
74 : ! **************************************************************************************************
75 : !> \brief ...
76 : !> \param cell_env ...
77 : !> \param force_env ...
78 : !> \param geo_section ...
79 : !> \par History
80 : !> none
81 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
82 : ! **************************************************************************************************
83 8190 : SUBROUTINE cell_opt_env_create(cell_env, force_env, geo_section)
84 : TYPE(cell_opt_env_type), INTENT(OUT) :: cell_env
85 : TYPE(force_env_type), POINTER :: force_env
86 : TYPE(section_vals_type), POINTER :: geo_section
87 :
88 : CHARACTER(LEN=4) :: label
89 : INTEGER :: output_unit, required_constraint_id
90 : LOGICAL :: constraint_explicit, valid_constraint
91 : TYPE(cell_type), POINTER :: cell
92 : TYPE(cp_logger_type), POINTER :: logger
93 :
94 210 : NULLIFY (cell_env%opt_cell, cell)
95 210 : CALL force_env_get(force_env, cell=cell)
96 210 : CALL cell_create(cell_env%opt_cell)
97 210 : CALL cell_clone(cell, cell_env%opt_cell, tag="CELL_OPT_CANONICAL")
98 210 : CALL canonicalize_cell_matrix(cell_env%opt_cell)
99 : ! Keep the physical cell in the input orientation while the optimizer
100 : ! works with the canonical cell and its six non-redundant components.
101 11130 : cell_env%input_to_opt = MATMUL(cell_env%opt_cell%hmat, cell%h_inv)
102 11130 : cell_env%opt_to_input = MATMUL(cell%hmat, cell_env%opt_cell%h_inv)
103 210 : CALL section_vals_val_get(geo_section, "KEEP_VOLUME", l_val=cell_env%keep_volume)
104 210 : CALL section_vals_val_get(geo_section, "KEEP_ANGLES", l_val=cell_env%keep_angles)
105 210 : CALL section_vals_val_get(geo_section, "KEEP_SYMMETRY", l_val=cell_env%keep_symmetry)
106 210 : CALL section_vals_val_get(geo_section, "PRESSURE_TOLERANCE", r_val=cell_env%pres_tol)
107 : CALL section_vals_val_get(geo_section, "CONSTRAINT", &
108 210 : i_val=cell_env%constraint_id, explicit=constraint_explicit)
109 840 : IF (COUNT(cell%perd /= 0) == 2) THEN
110 0 : required_constraint_id = fix_none
111 0 : IF (cell%perd(1) == 0) required_constraint_id = fix_x
112 0 : IF (cell%perd(2) == 0) required_constraint_id = fix_y
113 0 : IF (cell%perd(3) == 0) required_constraint_id = fix_z
114 :
115 0 : SELECT CASE (required_constraint_id)
116 : CASE (fix_x)
117 : valid_constraint = cell_env%constraint_id == fix_x .OR. &
118 : cell_env%constraint_id == fix_xy .OR. &
119 0 : cell_env%constraint_id == fix_xz
120 : CASE (fix_y)
121 : valid_constraint = cell_env%constraint_id == fix_y .OR. &
122 : cell_env%constraint_id == fix_xy .OR. &
123 0 : cell_env%constraint_id == fix_yz
124 : CASE (fix_z)
125 : valid_constraint = cell_env%constraint_id == fix_z .OR. &
126 : cell_env%constraint_id == fix_xz .OR. &
127 0 : cell_env%constraint_id == fix_yz
128 : CASE DEFAULT
129 0 : valid_constraint = .FALSE.
130 : END SELECT
131 :
132 0 : IF (cell_env%constraint_id == fix_none .AND. .NOT. constraint_explicit) THEN
133 0 : cell_env%constraint_id = required_constraint_id
134 : CALL cp_warn(__LOCATION__, &
135 0 : "2D CELL_OPT: constraining non-periodic cell direction.")
136 0 : ELSE IF (.NOT. valid_constraint) THEN
137 : CALL cp_abort(__LOCATION__, &
138 0 : "2D CELL_OPT needs constrained non-periodic cell direction.")
139 : END IF
140 : END IF
141 :
142 : ! Get the external pressure
143 : CALL read_external_press_tensor(geo_section, cell_env%opt_cell, cell_env%pres_ext, &
144 210 : cell_env%mtrx, cell_env%input_to_opt)
145 :
146 : ! Print cell optimisation setup
147 210 : NULLIFY (logger)
148 210 : logger => cp_get_default_logger()
149 210 : output_unit = cp_print_key_unit_nr(logger, geo_section, "PRINT%CELL", extension=".Log")
150 210 : IF (output_unit > 0) THEN
151 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T61,F20.1)") &
152 105 : "CELL_OPT| Pressure tolerance [bar]: ", cp_unit_from_cp2k(cell_env%pres_tol, "bar")
153 105 : IF (cell_env%keep_volume) THEN
154 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
155 3 : "CELL_OPT| Keep volume of cell: ", "YES"
156 : ELSE
157 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
158 102 : "CELL_OPT| Keep volume of cell: ", " NO"
159 : END IF
160 105 : IF (cell_env%keep_angles) THEN
161 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
162 17 : "CELL_OPT| Keep angles between the cell vectors: ", "YES"
163 : ELSE
164 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
165 88 : "CELL_OPT| Keep angles between the cell vectors: ", " NO"
166 : END IF
167 105 : IF (cell_env%keep_symmetry) THEN
168 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
169 21 : "CELL_OPT| Keep cell symmetry: ", "YES"
170 : ELSE
171 : WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
172 84 : "CELL_OPT| Keep cell symmetry: ", " NO"
173 : END IF
174 105 : SELECT CASE (cell_env%constraint_id)
175 : CASE (fix_x)
176 0 : label = " X"
177 : CASE (fix_y)
178 0 : label = " Y"
179 : CASE (fix_z)
180 1 : label = " Z"
181 : CASE (fix_xy)
182 1 : label = " XY"
183 : CASE (fix_xz)
184 0 : label = " XZ"
185 : CASE (fix_yz)
186 0 : label = " YZ"
187 : CASE (fix_none)
188 105 : label = "NONE"
189 : END SELECT
190 : WRITE (UNIT=output_unit, FMT="(T2,A,T77,A4)") &
191 105 : "CELL_OPT| Constraint: ", label
192 : END IF
193 210 : CALL cp_print_key_finished_output(output_unit, logger, geo_section, "PRINT%CELL")
194 :
195 210 : END SUBROUTINE cell_opt_env_create
196 :
197 : ! **************************************************************************************************
198 : !> \brief ...
199 : !> \param cell_env ...
200 : !> \par History
201 : !> none
202 : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
203 : ! **************************************************************************************************
204 210 : SUBROUTINE cell_opt_env_release(cell_env)
205 : TYPE(cell_opt_env_type), INTENT(INOUT) :: cell_env
206 :
207 210 : CALL cell_release(cell_env%opt_cell)
208 :
209 210 : END SUBROUTINE cell_opt_env_release
210 :
211 0 : END MODULE cell_opt_types
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