Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 : !
8 : ! **************************************************************************************************
9 : ! > \brief Creates the PW section of the input
10 : ! > \par History
11 : ! > 07.2018 created
12 : ! > \author JHU
13 : ! **************************************************************************************************
14 :
15 : MODULE input_cp2k_pwdft
16 : #if defined(__SIRIUS)
17 : USE ISO_C_BINDING, ONLY: C_LOC
18 : USE SIRIUS, ONLY: &
19 : sirius_option_get, &
20 : sirius_option_get_section_length, sirius_option_get_info, &
21 : SIRIUS_INTEGER_TYPE, SIRIUS_NUMBER_TYPE, SIRIUS_STRING_TYPE, &
22 : SIRIUS_LOGICAL_TYPE, SIRIUS_ARRAY_TYPE, SIRIUS_INTEGER_ARRAY_TYPE, SIRIUS_LOGICAL_ARRAY_TYPE, &
23 : SIRIUS_NUMBER_ARRAY_TYPE, SIRIUS_STRING_ARRAY_TYPE, string_f2c
24 : #endif
25 : USE input_keyword_types, ONLY: keyword_create, &
26 : keyword_release, &
27 : keyword_type
28 : USE input_section_types, ONLY: section_add_keyword, &
29 : section_add_subsection, &
30 : section_create, &
31 : section_release, &
32 : section_type
33 : USE input_val_types, ONLY: char_t, &
34 : integer_t, &
35 : lchar_t, &
36 : logical_t, &
37 : real_t
38 : USE cp_output_handling, ONLY: add_last_numeric, &
39 : cp_print_key_section_create, &
40 : debug_print_level, &
41 : high_print_level, &
42 : low_print_level, &
43 : medium_print_level, &
44 : silent_print_level
45 : USE kinds, ONLY: dp
46 : USE string_utilities, ONLY: s2a
47 : #include "./base/base_uses.f90"
48 :
49 : IMPLICIT NONE
50 : PRIVATE
51 :
52 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
53 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_pwdft'
54 :
55 : PUBLIC :: create_pwdft_section
56 :
57 : INTEGER, PARAMETER, PUBLIC :: SIRIUS_NO_VDW = -1
58 : INTEGER, PARAMETER, PUBLIC :: SIRIUS_FUNC_VDWDF = 1
59 : INTEGER, PARAMETER, PUBLIC :: SIRIUS_FUNC_VDWDF2 = 2
60 : INTEGER, PARAMETER, PUBLIC :: SIRIUS_FUNC_VDWDFCX = 3
61 :
62 : CONTAINS
63 :
64 : #if defined(__SIRIUS)
65 : ! **************************************************************************************************
66 : !> \brief Create the input section for PW calculations using SIRIUS
67 : !> \param section the section to create
68 : !> \par History
69 : !> 07.2018 created
70 : !> \author JHU
71 : ! **************************************************************************************************
72 8392 : SUBROUTINE create_pwdft_section(section)
73 : TYPE(section_type), POINTER :: section
74 :
75 : TYPE(section_type), POINTER :: subsection
76 :
77 : ! ------------------------------------------------------------------------
78 :
79 8392 : CPASSERT(.NOT. ASSOCIATED(section))
80 : CALL section_create(section, __LOCATION__, name="PW_DFT", &
81 : description="DFT calculation using plane waves basis can be set in this section. "// &
82 : "The backend called SIRIUS, computes the basic properties of the system, "// &
83 : "such as ground state, forces and stresses tensors which can be used by "// &
84 : "cp2k afterwards. The engine has all these features build-in, support of "// &
85 : "pseudo-potentials and full-potentials, spin-orbit coupling, collinear and "// &
86 : "non collinear magnetism, Hubbard correction, all exchange functionals "// &
87 8392 : "supported by libxc and Van der Waals corrections (libvdwxc).")
88 :
89 8392 : NULLIFY (subsection)
90 8392 : CALL create_sirius_section(subsection, 'control')
91 8392 : CALL section_add_subsection(section, subsection)
92 8392 : CALL section_release(subsection)
93 :
94 8392 : CALL create_sirius_section(subsection, 'parameters')
95 8392 : CALL section_add_subsection(section, subsection)
96 8392 : CALL section_release(subsection)
97 :
98 8392 : CALL create_sirius_section(subsection, 'settings')
99 8392 : CALL section_add_subsection(section, subsection)
100 8392 : CALL section_release(subsection)
101 :
102 8392 : CALL create_sirius_section(subsection, 'mixer')
103 8392 : CALL section_add_subsection(section, subsection)
104 8392 : CALL section_release(subsection)
105 :
106 8392 : CALL create_sirius_section(subsection, 'iterative_solver')
107 8392 : CALL section_add_subsection(section, subsection)
108 8392 : CALL section_release(subsection)
109 :
110 : !
111 : ! uncomment these lines when nlcg is officialy supported in cp2k
112 : !
113 :
114 : ! CALL create_sirius_section(subsection, 'nlcg')
115 : ! CALL section_add_subsection(section, subsection)
116 : ! CALL section_release(subsection)
117 :
118 8392 : CALL create_print_section(subsection)
119 8392 : CALL section_add_subsection(section, subsection)
120 8392 : CALL section_release(subsection)
121 :
122 8392 : END SUBROUTINE create_pwdft_section
123 :
124 : ! **************************************************************************************************
125 : !> \brief input section for PWDFT control
126 : !> \param section will contain the CONTROL section
127 : !> \param section_name ...
128 : !> \author JHU
129 : ! **************************************************************************************************
130 41960 : SUBROUTINE create_sirius_section(section, section_name)
131 : TYPE(section_type), POINTER :: section
132 : CHARACTER(len=*), INTENT(in) :: section_name
133 :
134 : INTEGER :: length
135 :
136 0 : CPASSERT(.NOT. ASSOCIATED(section))
137 41960 : CALL sirius_option_get_section_length(TRIM(ADJUSTL(section_name)), length)
138 :
139 : CALL section_create(section, __LOCATION__, &
140 : name=TRIM(ADJUSTL(section_name)), &
141 : description=TRIM(section_name)//" section", &
142 : n_subsections=0, &
143 : n_keywords=length, &
144 41960 : repeats=.FALSE.)
145 :
146 41960 : CALL fill_in_section(section, TRIM(ADJUSTL(section_name)))
147 41960 : END SUBROUTINE create_sirius_section
148 :
149 : ! **************************************************************************************************
150 : !> \brief ...
151 : !> \param section ...
152 : !> \param section_name ...
153 : ! **************************************************************************************************
154 41960 : SUBROUTINE fill_in_section(section, section_name)
155 : TYPE(section_type), POINTER :: section
156 : CHARACTER(len=*), INTENT(in) :: section_name
157 :
158 : CHARACTER(len=128) :: name
159 : CHARACTER(len=128), TARGET :: possible_values(1:16)
160 : CHARACTER(len=4096) :: description, usage
161 : INTEGER :: ctype, enum_i_val(1:16), enum_length, i, &
162 : j, length, num_possible_values
163 41960 : INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: ivec
164 : INTEGER, TARGET :: dummy_i
165 : LOGICAL :: lvecl(1:16)
166 41960 : LOGICAL(4), ALLOCATABLE, DIMENSION(:), TARGET :: lvec
167 : LOGICAL(4), TARGET :: dummy_l
168 41960 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: rvec
169 : REAL(kind=dp), TARGET :: dummy_r
170 : TYPE(keyword_type), POINTER :: keyword
171 :
172 41960 : ALLOCATE (ivec(1:16))
173 41960 : ALLOCATE (rvec(1:16))
174 41960 : ALLOCATE (lvec(1:16))
175 :
176 : #ifdef __LIBVDWXC
177 41960 : IF (section_name == "parameters") THEN
178 8392 : NULLIFY (keyword)
179 : CALL keyword_create(keyword, __LOCATION__, name="VDW_FUNCTIONAL", &
180 : description="Select the Van der Walls functionals corrections type", &
181 : default_i_val=SIRIUS_NO_VDW, &
182 : enum_i_vals=(/SIRIUS_NO_VDW, SIRIUS_FUNC_VDWDF, SIRIUS_FUNC_VDWDF2, SIRIUS_FUNC_VDWDFCX/), &
183 : enum_c_vals=s2a("NONE", "FUNC_VDWDF", "FUNC_VDWDF2", "FUNC_VDWDFCX"), &
184 : enum_desc=s2a("No VdW correction", &
185 : "FUNC_VDWDF", &
186 : "FUNC_VDWDF2", &
187 8392 : "FUNC_VDWDFCX"))
188 8392 : CALL section_add_keyword(section, keyword)
189 8392 : CALL keyword_release(keyword)
190 : END IF
191 : #endif
192 :
193 41960 : CALL sirius_option_get_section_length(section_name, length)
194 :
195 839200 : DO i = 1, length
196 797240 : NULLIFY (keyword)
197 797240 : name = ''
198 797240 : description = ''
199 797240 : usage = ''
200 : CALL sirius_option_get_info(section_name, &
201 : i, &
202 : name, &
203 : 128, &
204 : ctype, &
205 : num_possible_values, &
206 : enum_length, &
207 : description, &
208 : 4096, &
209 : usage, &
210 797240 : 4096)
211 : ! description and usage are ignored here
212 : ! it is a minor inconvenience from the api.
213 :
214 797240 : name = TRIM(ADJUSTL(name))
215 : ! I exclude these three keywords because one of them is for debugging
216 : ! purpose the other are replaced by a dedicated call in cp2k
217 : !
218 : ! Moreover xc_functionals would need a special treatment.
219 :
220 1636440 : IF ((name /= 'xc_functionals') .AND. (name /= 'memory_usage') .AND. (name /= 'vk')) THEN
221 : ! we need to null char since SIRIUS interface is basically C
222 209800 : SELECT CASE (ctype)
223 : CASE (SIRIUS_INTEGER_TYPE)
224 209800 : CALL sirius_option_get(section_name, name, ctype, C_LOC(dummy_i))
225 : CALL keyword_create(keyword, __LOCATION__, &
226 : name=TRIM(name), &
227 : description=TRIM(ADJUSTL(description)), &
228 : ! usage=TRIM(ADJUSTL(usage)), &
229 : type_of_var=integer_t, &
230 : repeats=.FALSE., &
231 209800 : default_i_val=dummy_i)
232 209800 : CALL section_add_keyword(section, keyword)
233 209800 : CALL keyword_release(keyword)
234 : CASE (SIRIUS_NUMBER_TYPE)
235 226584 : CALL sirius_option_get(section_name, name, ctype, C_LOC(dummy_r))
236 : CALL keyword_create(keyword, __LOCATION__, &
237 : name=name, &
238 : description=TRIM(ADJUSTL(description)), &
239 : ! usage=TRIM(ADJUSTL(usage)), &
240 : type_of_var=real_t, &
241 : repeats=.FALSE., &
242 226584 : default_r_val=dummy_r)
243 226584 : CALL section_add_keyword(section, keyword)
244 226584 : CALL keyword_release(keyword)
245 : CASE (SIRIUS_LOGICAL_TYPE)
246 167840 : dummy_l = .FALSE.
247 167840 : CALL sirius_option_get(section_name, name, ctype, C_LOC(dummy_l))
248 167840 : IF (dummy_l) THEN
249 : CALL keyword_create(keyword, __LOCATION__, &
250 : name=name, &
251 : description=TRIM(ADJUSTL(description)), &
252 : ! usage=TRIM(ADJUSTL(usage)), &
253 : type_of_var=logical_t, &
254 : repeats=.FALSE., &
255 : default_l_val=.TRUE., &
256 67136 : lone_keyword_l_val=.TRUE.)
257 : ELSE
258 : CALL keyword_create(keyword, __LOCATION__, &
259 : name=name, &
260 : description=TRIM(ADJUSTL(description)), &
261 : ! usage=TRIM(ADJUSTL(usage)), &
262 : type_of_var=logical_t, &
263 : repeats=.FALSE., &
264 : default_l_val=.FALSE., &
265 100704 : lone_keyword_l_val=.TRUE.)
266 : END IF
267 167840 : CALL section_add_keyword(section, keyword)
268 167840 : CALL keyword_release(keyword)
269 : CASE (SIRIUS_STRING_TYPE)
270 134272 : IF (enum_length >= 1) THEN
271 553872 : DO j = 1, enum_length
272 436384 : possible_values(j) = ''
273 436384 : CALL sirius_option_get(section_name, name, ctype, C_LOC(possible_values(j)), max_length=128, enum_idx=j)
274 436384 : enum_i_val(j) = j
275 553872 : possible_values(j) = TRIM(ADJUSTL(possible_values(j)))
276 : END DO
277 :
278 117488 : IF (enum_length > 1) THEN
279 : CALL keyword_create(keyword, __LOCATION__, &
280 : name=name, &
281 : description=TRIM(ADJUSTL(description)), &
282 : ! usage=TRIM(ADJUSTL(usage)), &
283 : repeats=.FALSE., &
284 : enum_i_vals=enum_i_val(1:enum_length), &
285 : enum_c_vals=possible_values(1:enum_length), &
286 117488 : default_i_val=1)
287 : ELSE
288 : CALL keyword_create(keyword, __LOCATION__, &
289 : name=name, &
290 : description=TRIM(ADJUSTL(description)), &
291 : ! usage=TRIM(ADJUSTL(usage)), &
292 : type_of_var=char_t, &
293 : default_c_val=possible_values(1), &
294 0 : repeats=.FALSE.)
295 : END IF
296 : ELSE
297 : CALL keyword_create(keyword, __LOCATION__, &
298 : name=name, &
299 : description=TRIM(ADJUSTL(description)), &
300 : ! usage=TRIM(ADJUSTL(usage)), &
301 : type_of_var=char_t, &
302 : default_c_val='', &
303 16784 : repeats=.FALSE.)
304 : END IF
305 134272 : CALL section_add_keyword(section, keyword)
306 134272 : CALL keyword_release(keyword)
307 : CASE (SIRIUS_INTEGER_ARRAY_TYPE)
308 33568 : CALL sirius_option_get(section_name, name, ctype, C_LOC(ivec(1)), max_length=16)
309 :
310 33568 : IF (num_possible_values .EQ. 0) THEN
311 : CALL keyword_create(keyword, __LOCATION__, &
312 : name=name, &
313 : description=TRIM(ADJUSTL(description)), &
314 : type_of_var=integer_t, &
315 : n_var=-1, &
316 0 : repeats=.FALSE.)
317 : ELSE
318 : CALL keyword_create(keyword, __LOCATION__, &
319 : name=name, &
320 : description=TRIM(ADJUSTL(description)), &
321 : type_of_var=integer_t, &
322 : repeats=.FALSE., &
323 : n_var=num_possible_values, &
324 33568 : default_i_vals=ivec(1:num_possible_values))
325 : END IF
326 33568 : CALL section_add_keyword(section, keyword)
327 33568 : CALL keyword_release(keyword)
328 : CASE (SIRIUS_LOGICAL_ARRAY_TYPE)
329 0 : CALL sirius_option_get(section_name, name, ctype, C_LOC(lvec(1)), max_length=16)
330 0 : DO j = 1, num_possible_values
331 0 : lvecl(j) = lvec(j)
332 : END DO
333 0 : IF (num_possible_values > 0) THEN
334 : CALL keyword_create(keyword, __LOCATION__, &
335 : name=name, &
336 : description=TRIM(ADJUSTL(description)), &
337 : !usage=TRIM(ADJUSTL(usage)), &
338 : type_of_var=logical_t, &
339 : repeats=.FALSE., &
340 : n_var=num_possible_values, &
341 0 : default_l_vals=lvecl(1:num_possible_values))
342 : ELSE
343 : CALL keyword_create(keyword, __LOCATION__, &
344 : name=name, &
345 : description=TRIM(ADJUSTL(description)), &
346 : !usage=TRIM(ADJUSTL(usage)), &
347 : type_of_var=logical_t, &
348 : repeats=.FALSE., &
349 0 : n_var=-1)
350 : END IF
351 0 : CALL section_add_keyword(section, keyword)
352 0 : CALL keyword_release(keyword)
353 : CASE (SIRIUS_NUMBER_ARRAY_TYPE)
354 8392 : CALL sirius_option_get(section_name, name, ctype, C_LOC(rvec(1)), max_length=16)
355 :
356 8392 : IF (num_possible_values .EQ. 0) THEN
357 : CALL keyword_create(keyword, __LOCATION__, &
358 : name=name, &
359 : description=TRIM(ADJUSTL(description)), &
360 : ! usage=TRIM(ADJUSTL(usage)), &
361 : type_of_var=real_t, &
362 : repeats=.FALSE., &
363 0 : n_var=-1)
364 : ELSE
365 : CALL keyword_create(keyword, __LOCATION__, &
366 : name=name, &
367 : description=TRIM(ADJUSTL(description)), &
368 : ! usage=TRIM(ADJUSTL(usage)), &
369 : type_of_var=real_t, &
370 : repeats=.FALSE., &
371 : n_var=num_possible_values, &
372 8392 : default_r_vals=rvec(1:num_possible_values))
373 : END IF
374 8392 : CALL section_add_keyword(section, keyword)
375 788848 : CALL keyword_release(keyword)
376 : CASE default
377 : END SELECT
378 : END IF
379 : END DO
380 83920 : END SUBROUTINE fill_in_section
381 :
382 : ! **************************************************************************************************
383 : !> \brief Create the print section for sirius
384 : !> \param section the section to create
385 : !> \author jgh
386 : ! **************************************************************************************************
387 8392 : SUBROUTINE create_print_section(section)
388 : TYPE(section_type), POINTER :: section
389 :
390 : TYPE(section_type), POINTER :: print_key
391 :
392 8392 : CPASSERT(.NOT. ASSOCIATED(section))
393 : CALL section_create(section, __LOCATION__, name="PRINT", &
394 : description="Section of possible print options in PW_DFT code.", &
395 8392 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
396 :
397 8392 : NULLIFY (print_key)
398 8392 : CALL create_dos_section(print_key)
399 8392 : CALL section_add_subsection(section, print_key)
400 8392 : CALL section_release(print_key)
401 :
402 8392 : END SUBROUTINE create_print_section
403 :
404 : ! **************************************************************************************************
405 : !> \brief ...
406 : !> \param print_key ...
407 : ! **************************************************************************************************
408 8392 : SUBROUTINE create_dos_section(print_key)
409 :
410 : TYPE(section_type), POINTER :: print_key
411 :
412 : TYPE(keyword_type), POINTER :: keyword
413 :
414 8392 : NULLIFY (keyword)
415 :
416 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
417 : description="Print Density of States (DOS) (only available states from SCF)", &
418 8392 : print_level=debug_print_level, common_iter_levels=1, filename="")
419 :
420 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
421 : description="Append the DOS obtained at different iterations to the output file. "// &
422 : "By default the file is overwritten", &
423 : usage="APPEND", default_l_val=.FALSE., &
424 8392 : lone_keyword_l_val=.TRUE.)
425 8392 : CALL section_add_keyword(print_key, keyword)
426 8392 : CALL keyword_release(keyword)
427 :
428 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
429 : description="Histogramm energy spacing.", &
430 8392 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
431 8392 : CALL section_add_keyword(print_key, keyword)
432 8392 : CALL keyword_release(keyword)
433 :
434 8392 : END SUBROUTINE create_dos_section
435 :
436 : #else
437 : ! **************************************************************************************************
438 : !> \brief ...
439 : !> \param section ...
440 : ! **************************************************************************************************
441 : SUBROUTINE create_pwdft_section(section)
442 : TYPE(section_type), POINTER :: section
443 :
444 : CPASSERT(.NOT. ASSOCIATED(section))
445 :
446 : CALL section_create(section, __LOCATION__, name="PW_DFT", &
447 : description="This section contains all information to run an "// &
448 : "SIRIUS PW calculation.", &
449 : n_subsections=0, &
450 : repeats=.FALSE.)
451 :
452 : END SUBROUTINE create_pwdft_section
453 :
454 : #endif
455 :
456 : END MODULE input_cp2k_pwdft
|
