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 Input control types for NEGF/SMEAGOL transport calculations.
10 : !> \author Sergey Chulkov
11 : !> \author Christian Ahart
12 : !> \author Clotilde Cucinotta
13 : ! **************************************************************************************************
14 :
15 : MODULE smeagol_control_types
16 : USE cp_units, ONLY: cp_unit_from_cp2k
17 : USE input_constants, ONLY: smeagol_bulklead_leftright, &
18 : smeagol_gridmethod_traditional, &
19 : smeagol_integraltype_gauss_legendre, &
20 : smeagol_runtype_bulktransport, &
21 : smeagol_runtype_emtransport
22 : USE input_section_types, ONLY: section_vals_get, &
23 : section_vals_get_subs_vals, &
24 : section_vals_type, &
25 : section_vals_val_get
26 : USE kinds, ONLY: default_string_length, &
27 : dp
28 : USE physcon, ONLY: kelvin
29 : USE string_utilities, ONLY: integer_to_string
30 : USE util, ONLY: sort
31 : #include "./base/base_uses.f90"
32 : #:include 'input_cp2k_smeagol.fypp'
33 :
34 : IMPLICIT NONE
35 : PRIVATE
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'smeagol_control_types'
38 :
39 : PUBLIC :: smeagol_control_type
40 : PUBLIC :: smeagol_control_create, smeagol_control_release, read_smeagol_control
41 :
42 : ! **************************************************************************************************
43 : !> \brief SMEAGOL-related input parameters
44 : ! **************************************************************************************************
45 : TYPE smeagol_control_type
46 : LOGICAL :: smeagol_enabled = .FALSE.
47 :
48 : !> type of calculation
49 : INTEGER :: run_type = smeagol_runtype_bulktransport
50 :
51 : !> regression test mode
52 : LOGICAL :: do_regtest = .FALSE.
53 :
54 : !> current-induced forces. It is set automatically based on GLOBAL/run_type
55 : LOGICAL :: emforces = .FALSE.
56 :
57 : !> scale factor to convert from CP2K (Hartree) to SMEAGOL (Rydberg) default energy unit
58 : REAL(kind=dp) :: to_smeagol_energy_units = 2.0_dp
59 :
60 : !> number of cell images along i and j cell vectors
61 : INTEGER, DIMENSION(2) :: n_cell_images = (/1, 1/)
62 :
63 : !> what lead (bulk transport calculation)
64 : INTEGER :: lead_label = smeagol_bulklead_leftright
65 :
66 : !> The length of the SMEAGOL project name is limited by 20 characters (hardcoded in SMEAGOL)
67 : CHARACTER(len=20) :: project_name = "PROJECT_NAME"
68 :
69 : TYPE(smeagol_aux_control_type), POINTER :: aux => NULL()
70 :
71 : END TYPE smeagol_control_type
72 :
73 : ! **************************************************************************************************
74 : !> \brief SMEAGOL-related auxiliary input parameters. They remain unallocated when
75 : !> SMEAGOL support is disabled.
76 : ! **************************************************************************************************
77 : TYPE smeagol_aux_control_type
78 : !> MD or GEO_OPT iteration. In contrast with other components of smeagol_control_type that are read from the input file,
79 : !> these variables are initialised at the first NEGF iteration.
80 : !>
81 : !> index of MD or GEO_OPT iteration level.
82 : !> 0 if there is neither MD nor GEO_OPT iteration level (e.g. single-point energy calculation).
83 : !> -1 if it is not initialised by run_smeagol_emtrans() subroutine
84 : INTEGER :: md_iter_level = -1
85 : !> The starting step value for MD / GEO_OPT iterations. The default value 0 can be overrited via STEP_START_VAL input keyword.
86 : INTEGER :: md_first_step = 0
87 :
88 : !> BS.SubSystemsDelta(1:BS.Subsystems)
89 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: deltabss_bs
90 : !> BS.SubSystemsBoundaries(1:BS.Subsystems, 1:2)
91 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: nebss_bs
92 : !>
93 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_bs
94 :
95 : REAL(kind=dp) :: temperature = 300.0_dp/kelvin
96 :
97 : ! reademtr()
98 : #:for name1, keyword1, val1 in reademtr_local_llist
99 : LOGICAL :: ${name1}$ = ${val1}$
100 : #:endfor
101 :
102 : #:for name1, keyword1, val1, unit1 in reademtr_local_explicit_plist
103 : LOGICAL :: isexplicit_${name1}$ = .FALSE.
104 : #:endfor
105 :
106 : #:for name1, keyword1, val1 in reademtr_negfmod_llist
107 : LOGICAL :: ${name1}$ = ${val1}$
108 : #:endfor
109 :
110 : #:for name1, keyword1, val1 in reademtr_negfcoop_llist
111 : LOGICAL :: ${name1}$ = ${val1}$
112 : #:endfor
113 :
114 : #:for name1, keyword1, val1 in reademtr_local_ilist
115 : INTEGER :: ${name1}$ = ${val1}$
116 : #:endfor
117 :
118 : #:for name1, keyword1, val1 in reademtr_negfmod_ilist
119 : INTEGER :: ${name1}$ = ${val1}$
120 : #:endfor
121 :
122 : #:for name1, keyword1, val1 in reademtr_negfcoop_ilist
123 : INTEGER :: ${name1}$ = ${val1}$
124 : #:endfor
125 :
126 : #:for name1, keyword1, val1 in reademtr_local_rlist
127 : REAL(kind=dp) :: ${name1}$ = ${val1}$
128 : #:endfor
129 :
130 : #:for name1, keyword1, val1 in reademtr_negfmod_rlist
131 : REAL(kind=dp) :: ${name1}$ = ${val1}$
132 : #:endfor
133 :
134 : #:for name1, keyword1, val1, unit1 in reademtr_local_plist
135 : REAL(kind=dp) :: ${name1}$ = ${val1}$
136 : #:endfor
137 :
138 : #:for name1, keyword1, val1, unit1 in reademtr_local_explicit_plist
139 : REAL(kind=dp) :: ${name1}$ = ${val1}$
140 : #:endfor
141 :
142 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_rydberg_plist
143 : REAL(kind=dp) :: ${name1}$ = ${val1}$
144 : #:endfor
145 :
146 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_plist
147 : REAL(kind=dp) :: ${name1}$ = ${val1}$
148 : #:endfor
149 :
150 : ! ReadOptionsNEGF_DFT()
151 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_llist
152 : LOGICAL :: ${name1}$ = ${val1}$
153 : #:endfor
154 :
155 : #:for name1, keyword1, val1, unit1 in readoptsnegf_negfmod_explicit_plist
156 : LOGICAL :: isexplicit_${name1}$ = .FALSE.
157 : #:endfor
158 :
159 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_ilist
160 : INTEGER :: ${name1}$ = ${val1}$
161 : #:endfor
162 :
163 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_rlist
164 : REAL(kind=dp) :: ${name1}$ = ${val1}$
165 : #:endfor
166 :
167 : #:for name1, keyword1, val1, unit1 in readoptsnegf_negfmod_explicit_plist
168 : REAL(kind=dp) :: ${name1}$ = ${val1}$
169 : #:endfor
170 :
171 : #:for name1, keyword1, val1, unit1 in readoptsnegf_bfield_rydberg_plist
172 : REAL(kind=dp) :: ${name1}$ = ${val1}$
173 : #:endfor
174 :
175 : ! emtrans_options()
176 : INTEGER :: gridmethod = smeagol_gridmethod_traditional
177 : INTEGER :: integraltype = smeagol_integraltype_gauss_legendre
178 :
179 : #:for name1, keyword1, val1 in emtoptions_negfmod_llist
180 : LOGICAL :: ${name1}$ = ${val1}$
181 : #:endfor
182 :
183 : #:for name1, keyword1, val1, unit1 in emtoptions_local_explicit_ilist
184 : LOGICAL :: isexplicit_${name1}$ = .FALSE.
185 : #:endfor
186 :
187 : #:for name1, keyword1, val1, unit1 in emtoptions_negfmod_explicit_ilist
188 : LOGICAL :: isexplicit_${name1}$ = .FALSE.
189 : #:endfor
190 :
191 : #:for name1, keyword1, val1, unit1 in emtoptions_negfmod_explicit_rlist
192 : LOGICAL :: isexplicit_${name1}$ = .FALSE.
193 : #:endfor
194 :
195 : #:for name1, keyword1, val1 in emtoptions_local_ilist
196 : INTEGER :: ${name1}$ = ${val1}$
197 : #:endfor
198 :
199 : #:for name1, keyword1, val1 in emtoptions_local_explicit_ilist
200 : INTEGER :: ${name1}$ = ${val1}$
201 : #:endfor
202 :
203 : #:for name1, keyword1, val1 in emtoptions_negfmod_ilist
204 : INTEGER :: ${name1}$ = ${val1}$
205 : #:endfor
206 :
207 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_ilist
208 : INTEGER :: ${name1}$ = ${val1}$
209 : #:endfor
210 :
211 : #:for name1, keyword1, val1 in emtoptions_sigma_ilist
212 : INTEGER :: ${name1}$ = ${val1}$
213 : #:endfor
214 :
215 : #:for name1, keyword1, val1 in emtoptions_negfmod_rlist
216 : REAL(kind=dp) :: ${name1}$ = ${val1}$
217 : #:endfor
218 :
219 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_rlist
220 : REAL(kind=dp) :: ${name1}$ = ${val1}$
221 : #:endfor
222 :
223 : #:for name1, keyword1, val1, unit1 in emtoptions_negfmod_rydberg_plist
224 : REAL(kind=dp) :: ${name1}$ = ${val1}$
225 : #:endfor
226 :
227 : ! interface options
228 : #:for name1, keyword1, val1, unit1 in smeagol_interface_local_plist
229 : REAL(kind=dp) :: ${name1}$ = ${val1}$
230 : #:endfor
231 : #:for name1, keyword1, val1, unit1 in smeagol_interface_local_explicit_plist
232 : REAL(kind=dp) :: ${name1}$ = ${val1}$
233 : #:endfor
234 : #:for name1, keyword1, val1, unit1 in smeagol_interface_local_explicit_plist
235 : LOGICAL :: isexplicit_${name1}$ = .FALSE.
236 : #:endfor
237 :
238 : END TYPE smeagol_aux_control_type
239 : CONTAINS
240 :
241 : ! **************************************************************************************************
242 : !> \brief allocate control options for SMEAGOL calculation
243 : !> \param smeagol_control an object to create
244 : ! **************************************************************************************************
245 14888 : SUBROUTINE smeagol_control_create(smeagol_control)
246 : TYPE(smeagol_control_type), POINTER :: smeagol_control
247 :
248 : CHARACTER(len=*), PARAMETER :: routineN = 'smeagol_control_create'
249 :
250 : INTEGER :: handle
251 :
252 7444 : CPASSERT(.NOT. ASSOCIATED(smeagol_control))
253 7444 : CALL timeset(routineN, handle)
254 :
255 29776 : ALLOCATE (smeagol_control)
256 : #if defined(__SMEAGOL)
257 7444 : ALLOCATE (smeagol_control%aux)
258 : #else
259 : NULLIFY (smeagol_control%aux)
260 : #endif
261 :
262 7444 : CALL timestop(handle)
263 7444 : END SUBROUTINE smeagol_control_create
264 :
265 : ! **************************************************************************************************
266 : !> \brief release SMEAGOL control object
267 : !> \param smeagol_control an object to release
268 : ! **************************************************************************************************
269 7444 : SUBROUTINE smeagol_control_release(smeagol_control)
270 : TYPE(smeagol_control_type), POINTER :: smeagol_control
271 :
272 : CHARACTER(len=*), PARAMETER :: routineN = 'smeagol_control_release'
273 :
274 : INTEGER :: handle
275 :
276 7444 : CALL timeset(routineN, handle)
277 :
278 7444 : IF (ASSOCIATED(smeagol_control)) THEN
279 7444 : IF (ASSOCIATED(smeagol_control%aux)) THEN
280 7444 : IF (ALLOCATED(smeagol_control%aux%nebss_bs)) DEALLOCATE (smeagol_control%aux%nebss_bs)
281 7444 : IF (ALLOCATED(smeagol_control%aux%deltabss_bs)) DEALLOCATE (smeagol_control%aux%deltabss_bs)
282 7444 : IF (ALLOCATED(smeagol_control%aux%atomlist_bs)) DEALLOCATE (smeagol_control%aux%atomlist_bs)
283 :
284 7444 : DEALLOCATE (smeagol_control%aux)
285 : END IF
286 7444 : DEALLOCATE (smeagol_control)
287 : END IF
288 :
289 7444 : CALL timestop(handle)
290 7444 : END SUBROUTINE smeagol_control_release
291 :
292 : ! **************************************************************************************************
293 : !> \brief Read SMEAGOL-related input parameters.
294 : !> \param smeagol_control SMEAGOL control parameters
295 : !> \param smeagol_section SMEAGOL input section
296 : ! **************************************************************************************************
297 7444 : SUBROUTINE read_smeagol_control(smeagol_control, smeagol_section)
298 : TYPE(smeagol_control_type), POINTER :: smeagol_control
299 : TYPE(section_vals_type), POINTER :: smeagol_section
300 :
301 : CHARACTER(len=*), PARAMETER :: routineN = 'read_smeagol_control'
302 :
303 : CHARACTER(len=default_string_length) :: project_name
304 : INTEGER :: handle
305 7444 : INTEGER, DIMENSION(:), POINTER :: n_cell_images_ptr
306 :
307 7444 : CALL timeset(routineN, handle)
308 :
309 7444 : CALL section_vals_val_get(smeagol_section, "_SECTION_PARAMETERS_", l_val=smeagol_control%smeagol_enabled)
310 :
311 : ! SMEAGOL project name
312 7444 : CALL section_vals_val_get(smeagol_section, "PROJECT_NAME", c_val=project_name)
313 7444 : smeagol_control%project_name = project_name(:20)
314 7444 : IF (smeagol_control%smeagol_enabled .AND. smeagol_control%project_name /= project_name) THEN
315 : CALL cp_warn(__LOCATION__, &
316 : "SMEAGOL limits the length of the project name to 20 characters. "// &
317 0 : "The project name is truncated to '"//TRIM(smeagol_control%project_name)//"'.")
318 : END IF
319 :
320 : ! reademtr() enum keywords
321 7444 : CALL section_vals_val_get(smeagol_section, "RUN_TYPE", i_val=smeagol_control%run_type)
322 :
323 : #if !defined(__SMEAGOL)
324 : IF (smeagol_control%run_type == smeagol_runtype_emtransport) THEN
325 : CALL cp_abort(__LOCATION__, &
326 : "CP2K was compiled with no SMEAGOL support. SMEAGOL RUN_TYPE EMTransport is not available")
327 : END IF
328 : #endif
329 :
330 7444 : CALL section_vals_val_get(smeagol_section, "REGRESSION_TEST", l_val=smeagol_control%do_regtest)
331 :
332 7444 : CALL section_vals_val_get(smeagol_section, "BulkLead", i_val=smeagol_control%lead_label)
333 :
334 : ! NOTE: keyword NIMAGES_IJ seems to be identical to ignored SMEAGOL keywords BulkTransvCellSizeX and BulkTransvCellSizeY
335 7444 : NULLIFY (n_cell_images_ptr)
336 7444 : CALL section_vals_val_get(smeagol_section, "NIMAGES_IJ", i_vals=n_cell_images_ptr)
337 37220 : smeagol_control%n_cell_images(1:2) = n_cell_images_ptr(1:2)
338 :
339 : ! Hartree > Rydberg scaling factor
340 7444 : smeagol_control%to_smeagol_energy_units = cp_unit_from_cp2k(1.0_dp, "RY")
341 :
342 7444 : IF (ASSOCIATED(smeagol_control%aux)) CALL read_smeagol_aux_control(smeagol_control%aux, smeagol_section)
343 :
344 7444 : CALL timestop(handle)
345 7444 : END SUBROUTINE read_smeagol_control
346 :
347 : ! **************************************************************************************************
348 : !> \brief Read SMEAGOL-related auxiliary input parameters.
349 : !> \param smeagol_control SMEAGOL control parameters
350 : !> \param smeagol_section SMEAGOL input section
351 : ! **************************************************************************************************
352 7444 : SUBROUTINE read_smeagol_aux_control(smeagol_control, smeagol_section)
353 : TYPE(smeagol_aux_control_type), POINTER :: smeagol_control
354 : TYPE(section_vals_type), POINTER :: smeagol_section
355 :
356 : CHARACTER(len=*), PARAMETER :: routineN = 'read_smeagol_aux_control'
357 :
358 : CHARACTER(len=default_string_length) :: nvals_str
359 : INTEGER :: handle, i, n, nrep, n_unique
360 7444 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ivec, indices
361 7444 : INTEGER, DIMENSION(:), POINTER :: iptr
362 : LOGICAL :: is_explicit, do_abort
363 7444 : REAL(kind=dp), DIMENSION(:), POINTER :: rptr
364 : TYPE(section_vals_type), POINTER :: subsection
365 :
366 7444 : CALL timeset(routineN, handle)
367 :
368 7444 : smeagol_control%md_iter_level = -1
369 7444 : smeagol_control%md_first_step = 0
370 :
371 7444 : CALL section_vals_val_get(smeagol_section, "TEMPERATURE", r_val=smeagol_control%temperature)
372 :
373 : ! reademtr() logical keywords
374 : ! The following keywords (variables) that are part of the reademtr_local_llist list are read but unused
375 : ! CB.WriteComplexBands (WriteComplexBands = .FALSE.) unimplemented.
376 : ! Presumably, some of these keywords should be removed.
377 : #:for name1, keyword1, val1 in reademtr_local_llist
378 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", l_val=smeagol_control%${name1}$)
379 : #:endfor
380 : #:for name1, keyword1, val1 in reademtr_negfmod_llist
381 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", l_val=smeagol_control%${name1}$)
382 : #:endfor
383 : #:for name1, keyword1, val1 in reademtr_negfcoop_llist
384 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", l_val=smeagol_control%${name1}$)
385 : #:endfor
386 :
387 : ! reademtr() integer keywords
388 : #:for name1, keyword1, val1 in reademtr_local_ilist
389 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
390 : #:endfor
391 : #:for name1, keyword1, val1 in reademtr_negfmod_ilist
392 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
393 : #:endfor
394 : #:for name1, keyword1, val1 in reademtr_negfcoop_ilist
395 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
396 : #:endfor
397 :
398 : ! reademtr() real-valued keywords
399 : #:for name1, keyword1, val1 in reademtr_local_rlist
400 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
401 : #:endfor
402 : #:for name1, keyword1, val1 in reademtr_negfmod_rlist
403 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
404 : #:endfor
405 :
406 : ! reademtr() physical-valued keywords
407 : #:for name1, keyword1, val1, unit1 in reademtr_local_plist
408 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
409 : #:endfor
410 : #:for name1, keyword1, val1, unit1 in reademtr_local_explicit_plist
411 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", &
412 : r_val=smeagol_control%${name1}$, &
413 7444 : explicit=smeagol_control%isexplicit_${name1}$)
414 : #:endfor
415 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_rydberg_plist
416 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
417 : #:endfor
418 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_plist
419 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
420 : #:endfor
421 :
422 : ! ReadOptionsNEGF_DFT() logical keywords
423 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_llist
424 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", l_val=smeagol_control%${name1}$)
425 : #:endfor
426 :
427 : ! ReadOptionsNEGF_DFT() integer keywords
428 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_ilist
429 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
430 : #:endfor
431 :
432 : ! ReadOptionsNEGF_DFT() real-valued keywords
433 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_rlist
434 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
435 : #:endfor
436 :
437 : ! ReadOptionsNEGF_DFT() physical-valued keywords
438 : #:for name1, keyword1, val1, unit1 in readoptsnegf_negfmod_explicit_plist
439 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", &
440 : r_val=smeagol_control%${name1}$, &
441 7444 : explicit=smeagol_control%isexplicit_${name1}$)
442 : #:endfor
443 :
444 : #:for name1, keyword1, val1, unit1 in readoptsnegf_bfield_rydberg_plist
445 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
446 : #:endfor
447 :
448 : ! emtrans_options() enum keywords
449 7444 : CALL section_vals_val_get(smeagol_section, "EnergyGridType", i_val=smeagol_control%gridmethod)
450 7444 : CALL section_vals_val_get(smeagol_section, "TypeOfIntegral", i_val=smeagol_control%integraltype)
451 :
452 : ! emtrans_options() logical keywords
453 : #:for name1, keyword1, val1 in emtoptions_negfmod_llist
454 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", l_val=smeagol_control%${name1}$)
455 : #:endfor
456 :
457 : ! emtrans_options() integer keywords
458 : #:for name1, keyword1, val1 in emtoptions_local_ilist
459 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
460 : #:endfor
461 :
462 : #:for name1, keyword1, val1 in emtoptions_local_explicit_ilist
463 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", &
464 : i_val=smeagol_control%${name1}$, &
465 7444 : explicit=smeagol_control%isexplicit_${name1}$)
466 : #:endfor
467 :
468 : #:for name1, keyword1, val1 in emtoptions_negfmod_ilist
469 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
470 : #:endfor
471 :
472 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_ilist
473 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", &
474 : i_val=smeagol_control%${name1}$, &
475 7444 : explicit=smeagol_control%isexplicit_${name1}$)
476 : #:endfor
477 :
478 : #:for name1, keyword1, val1 in emtoptions_sigma_ilist
479 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", i_val=smeagol_control%${name1}$)
480 : #:endfor
481 :
482 : ! emtrans_options() real-valued keywords
483 : #:for name1, keyword1, val1 in emtoptions_negfmod_rlist
484 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
485 : #:endfor
486 :
487 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_rlist
488 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", &
489 : r_val=smeagol_control%${name1}$, &
490 7444 : explicit=smeagol_control%isexplicit_${name1}$)
491 : #:endfor
492 :
493 : ! emtrans_options() physical-valued keywords
494 : #:for name1, keyword1, val1, unit1 in emtoptions_negfmod_rydberg_plist
495 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
496 : #:endfor
497 :
498 : ! interface physical-valued keywords
499 : #:for name1, keyword1, val1, unit1 in smeagol_interface_local_plist
500 7444 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", r_val=smeagol_control%${name1}$)
501 : #:endfor
502 : #:for name1, keyword1, val1, unit1 in smeagol_interface_local_explicit_plist
503 : CALL section_vals_val_get(smeagol_section, "${keyword1}$", &
504 : r_val=smeagol_control%${name1}$, &
505 7444 : explicit=smeagol_control%isexplicit_${name1}$)
506 : #:endfor
507 :
508 : ! Bound states
509 7444 : IF (smeagol_control%nbss <= 0) THEN
510 : CALL cp_abort(__LOCATION__, &
511 0 : "BS.Subsystems keyword should have a positive integer value.")
512 : END IF
513 :
514 7444 : subsection => section_vals_get_subs_vals(smeagol_section, "BS.SubSystemsBoundaries")
515 7444 : CALL section_vals_get(subsection, explicit=is_explicit)
516 7444 : IF (is_explicit) THEN
517 0 : CALL section_vals_val_get(subsection, "_DEFAULT_KEYWORD_", n_rep_val=nrep, explicit=is_explicit)
518 0 : IF (.NOT. is_explicit) nrep = 0
519 :
520 0 : do_abort = .FALSE.
521 0 : IF (smeagol_control%nbss == nrep) THEN
522 0 : IF (is_explicit) THEN
523 0 : ALLOCATE (smeagol_control%nebss_bs(nrep, 2))
524 0 : DO i = 1, nrep
525 0 : CALL section_vals_val_get(subsection, "_DEFAULT_KEYWORD_", i_rep_val=i, i_vals=iptr)
526 0 : IF (SIZE(iptr) == 2) THEN
527 0 : IF (MINVAL(iptr) > 0 .AND. iptr(1) <= iptr(2)) THEN
528 0 : smeagol_control%nebss_bs(i, 1:2) = iptr(1:2)
529 : ELSE
530 : do_abort = .TRUE.
531 : EXIT
532 : END IF
533 : ELSE
534 : do_abort = .TRUE.
535 : EXIT
536 : END IF
537 : END DO
538 : END IF
539 : ELSE
540 : do_abort = .TRUE.
541 : END IF
542 :
543 0 : IF (do_abort) THEN
544 0 : CALL integer_to_string(smeagol_control%nbss, nvals_str)
545 : CALL cp_abort(__LOCATION__, &
546 : "BS.SubSystemsBoundaries section is expected to have BS.Subsystems ("//TRIM(nvals_str)// &
547 0 : ") lines with two positive integer numbers on each line.")
548 : END IF
549 :
550 : END IF
551 :
552 7444 : CALL section_vals_val_get(smeagol_section, "BS.SubSystemsDelta", explicit=is_explicit)
553 7444 : IF (is_explicit) THEN
554 0 : CALL section_vals_val_get(smeagol_section, "BS.SubSystemsDelta", r_vals=rptr)
555 0 : IF (smeagol_control%nbss /= SIZE(rptr)) THEN ! do negative deltas make sense ? .OR. MINVAL(rptr) < 0
556 0 : CALL integer_to_string(smeagol_control%nbss, nvals_str)
557 : CALL cp_abort(__LOCATION__, &
558 0 : "BS.SubSystemsDelta keyword is expected to have BS.Subsystems ("//TRIM(nvals_str)//") real numbers.")
559 : END IF
560 :
561 0 : n = SIZE(rptr)
562 0 : ALLOCATE (smeagol_control%deltabss_bs(n))
563 0 : smeagol_control%deltabss_bs(1:n) = rptr(1:n)
564 : !ELSE allocate and set deltabss_bs() to deltamin
565 : END IF
566 :
567 7444 : CALL section_vals_val_get(smeagol_section, "AM.AtomListBS", explicit=is_explicit)
568 7444 : IF (is_explicit) THEN
569 0 : CALL section_vals_val_get(smeagol_section, "AM.AtomListBS", i_vals=iptr)
570 :
571 : ! subsys is not available at this stage, so we cannot check that MINVAL(iptr) <= natoms so far
572 0 : IF (SIZE(iptr) == 0 .OR. MINVAL(iptr) <= 0) THEN
573 : CALL cp_abort(__LOCATION__, &
574 0 : "All atomic indices in AM.AtomListBS should be positive integer numbers.")
575 : END IF
576 :
577 0 : n = SIZE(iptr)
578 0 : ALLOCATE (ivec(n), indices(n))
579 0 : ivec(1:n) = iptr(1:n)
580 0 : CALL sort(ivec, n, indices)
581 :
582 0 : n_unique = 1
583 0 : DO i = 2, n
584 0 : IF (ivec(i) > ivec(i - 1)) n_unique = n_unique + 1
585 : END DO
586 :
587 0 : ALLOCATE (smeagol_control%atomlist_bs(n_unique))
588 0 : n_unique = 1
589 0 : smeagol_control%atomlist_bs(1) = ivec(1)
590 :
591 0 : DO i = 2, n
592 0 : IF (ivec(i) > ivec(i - 1)) THEN
593 0 : n_unique = n_unique + 1
594 0 : smeagol_control%atomlist_bs(n_unique) = ivec(i)
595 : END IF
596 : END DO
597 : END IF
598 :
599 7444 : CALL timestop(handle)
600 14888 : END SUBROUTINE read_smeagol_aux_control
601 0 : END MODULE smeagol_control_types
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