(git:374b731)
Loading...
Searching...
No Matches
input_cp2k_pwdft.F
Go to the documentation of this file.
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
15MODULE 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
62CONTAINS
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 SUBROUTINE create_pwdft_section(section)
73 TYPE(section_type), POINTER :: section
74
75 TYPE(section_type), POINTER :: subsection
76
77! ------------------------------------------------------------------------
78
79 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 "supported by libxc and Van der Waals corrections (libvdwxc).")
88
89 NULLIFY (subsection)
90 CALL create_sirius_section(subsection, 'control')
91 CALL section_add_subsection(section, subsection)
92 CALL section_release(subsection)
93
94 CALL create_sirius_section(subsection, 'parameters')
95 CALL section_add_subsection(section, subsection)
96 CALL section_release(subsection)
97
98 CALL create_sirius_section(subsection, 'settings')
99 CALL section_add_subsection(section, subsection)
100 CALL section_release(subsection)
101
102 CALL create_sirius_section(subsection, 'mixer')
103 CALL section_add_subsection(section, subsection)
104 CALL section_release(subsection)
105
106 CALL create_sirius_section(subsection, 'iterative_solver')
107 CALL section_add_subsection(section, subsection)
108 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 CALL create_print_section(subsection)
119 CALL section_add_subsection(section, subsection)
120 CALL section_release(subsection)
121
122 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 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 cpassert(.NOT. ASSOCIATED(section))
137 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 repeats=.false.)
145
146 CALL fill_in_section(section, trim(adjustl(section_name)))
147 END SUBROUTINE create_sirius_section
148
149! **************************************************************************************************
150!> \brief ...
151!> \param section ...
152!> \param section_name ...
153! **************************************************************************************************
154 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 INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: ivec
164 INTEGER, TARGET :: dummy_i
165 LOGICAL :: lvecl(1:16)
166 LOGICAL(4), ALLOCATABLE, DIMENSION(:), TARGET :: lvec
167 LOGICAL(4), TARGET :: dummy_l
168 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: rvec
169 REAL(kind=dp), TARGET :: dummy_r
170 TYPE(keyword_type), POINTER :: keyword
171
172 ALLOCATE (ivec(1:16))
173 ALLOCATE (rvec(1:16))
174 ALLOCATE (lvec(1:16))
175
176#ifdef __LIBVDWXC
177 IF (section_name == "parameters") THEN
178 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 "FUNC_VDWDFCX"))
188 CALL section_add_keyword(section, keyword)
189 CALL keyword_release(keyword)
190 END IF
191#endif
192
193 CALL sirius_option_get_section_length(section_name, length)
194
195 DO i = 1, length
196 NULLIFY (keyword)
197 name = ''
198 description = ''
199 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 4096)
211 ! description and usage are ignored here
212 ! it is a minor inconvenience from the api.
213
214 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 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 SELECT CASE (ctype)
223 CASE (sirius_integer_type)
224 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 default_i_val=dummy_i)
232 CALL section_add_keyword(section, keyword)
233 CALL keyword_release(keyword)
234 CASE (sirius_number_type)
235 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 default_r_val=dummy_r)
243 CALL section_add_keyword(section, keyword)
244 CALL keyword_release(keyword)
245 CASE (sirius_logical_type)
246 dummy_l = .false.
247 CALL sirius_option_get(section_name, name, ctype, c_loc(dummy_l))
248 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 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 lone_keyword_l_val=.true.)
266 END IF
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269 CASE (sirius_string_type)
270 IF (enum_length >= 1) THEN
271 DO j = 1, enum_length
272 possible_values(j) = ''
273 CALL sirius_option_get(section_name, name, ctype, c_loc(possible_values(j)), max_length=128, enum_idx=j)
274 enum_i_val(j) = j
275 possible_values(j) = trim(adjustl(possible_values(j)))
276 END DO
277
278 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 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 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 repeats=.false.)
304 END IF
305 CALL section_add_keyword(section, keyword)
306 CALL keyword_release(keyword)
307 CASE (sirius_integer_array_type)
308 CALL sirius_option_get(section_name, name, ctype, c_loc(ivec(1)), max_length=16)
309
310 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 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 default_i_vals=ivec(1:num_possible_values))
325 END IF
326 CALL section_add_keyword(section, keyword)
327 CALL keyword_release(keyword)
328 CASE (sirius_logical_array_type)
329 CALL sirius_option_get(section_name, name, ctype, c_loc(lvec(1)), max_length=16)
330 DO j = 1, num_possible_values
331 lvecl(j) = lvec(j)
332 END DO
333 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 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 n_var=-1)
350 END IF
351 CALL section_add_keyword(section, keyword)
352 CALL keyword_release(keyword)
353 CASE (sirius_number_array_type)
354 CALL sirius_option_get(section_name, name, ctype, c_loc(rvec(1)), max_length=16)
355
356 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 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 default_r_vals=rvec(1:num_possible_values))
373 END IF
374 CALL section_add_keyword(section, keyword)
375 CALL keyword_release(keyword)
376 CASE default
377 END SELECT
378 END IF
379 END DO
380 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 SUBROUTINE create_print_section(section)
388 TYPE(section_type), POINTER :: section
389
390 TYPE(section_type), POINTER :: print_key
391
392 cpassert(.NOT. ASSOCIATED(section))
393 CALL section_create(section, __location__, name="PRINT", &
394 description="Section of possible print options in PW_DFT code.", &
395 n_keywords=0, n_subsections=1, repeats=.false.)
396
397 NULLIFY (print_key)
398 CALL create_dos_section(print_key)
399 CALL section_add_subsection(section, print_key)
400 CALL section_release(print_key)
401
402 END SUBROUTINE create_print_section
403
404! **************************************************************************************************
405!> \brief ...
406!> \param print_key ...
407! **************************************************************************************************
408 SUBROUTINE create_dos_section(print_key)
409
410 TYPE(section_type), POINTER :: print_key
411
412 TYPE(keyword_type), POINTER :: keyword
413
414 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 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 lone_keyword_l_val=.true.)
425 CALL section_add_keyword(print_key, keyword)
426 CALL keyword_release(keyword)
427
428 CALL keyword_create(keyword, __location__, name="DELTA_E", &
429 description="Histogramm energy spacing.", &
430 usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
431 CALL section_add_keyword(print_key, keyword)
432 CALL keyword_release(keyword)
433
434 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
456END MODULE input_cp2k_pwdft
string_utilities::s2a
Definition string_utilities.F:48
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_cp2k_pwdft
Definition input_cp2k_pwdft.F:15
input_cp2k_pwdft::create_pwdft_section
subroutine, public create_pwdft_section(section)
...
Definition input_cp2k_pwdft.F:442
input_cp2k_pwdft::sirius_func_vdwdfcx
integer, parameter, public sirius_func_vdwdfcx
Definition input_cp2k_pwdft.F:60
input_cp2k_pwdft::sirius_func_vdwdf2
integer, parameter, public sirius_func_vdwdf2
Definition input_cp2k_pwdft.F:59
input_cp2k_pwdft::sirius_no_vdw
integer, parameter, public sirius_no_vdw
Definition input_cp2k_pwdft.F:57
input_cp2k_pwdft::sirius_func_vdwdf
integer, parameter, public sirius_func_vdwdf
Definition input_cp2k_pwdft.F:58
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102