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input_cp2k_negf.F
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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 Input section for NEGF based quantum transport calculations.
10! **************************************************************************************************
11
12MODULE input_cp2k_negf
13 USE bibliography, ONLY: bailey2006,&
14 papior2017
15 USE cp_output_handling, ONLY: add_last_numeric,&
16 cp_print_key_section_create,&
17 debug_print_level,&
18 high_print_level,&
19 low_print_level,&
20 medium_print_level,&
21 silent_print_level
22 USE input_constants, ONLY: negfint_method_cc,&
23 negfint_method_simpson
24 USE input_keyword_types, ONLY: keyword_create,&
25 keyword_release,&
26 keyword_type
27 USE input_section_types, ONLY: section_add_keyword,&
28 section_add_subsection,&
29 section_create,&
30 section_release,&
31 section_type
32 USE input_val_types, ONLY: char_t,&
33 enum_t,&
34 integer_t,&
35 real_t
36 USE kinds, ONLY: dp
37 USE physcon, ONLY: kelvin
38 USE qs_density_mixing_types, ONLY: create_mixing_section
39 USE string_utilities, ONLY: s2a
40#include "./base/base_uses.f90"
41
42 IMPLICIT NONE
43 PRIVATE
44
45 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_negf'
46
47 PUBLIC :: create_negf_section
48
49CONTAINS
50
51! **************************************************************************************************
52!> \brief Create NEGF input section.
53!> \param section input section
54!> \par History
55!> * 02.2017 created [Sergey Chulkov]
56! **************************************************************************************************
57 SUBROUTINE create_negf_section(section)
58 TYPE(section_type), POINTER :: section
59
60 TYPE(keyword_type), POINTER :: keyword
61 TYPE(section_type), POINTER :: print_key, subsection
62
63 cpassert(.NOT. ASSOCIATED(section))
64 CALL section_create(section, __location__, name="NEGF", &
65 description="Parameters which control quantum transport calculation"// &
66 " based on Non-Equilibrium Green Function method.", &
67 citations=[bailey2006, papior2017], &
68 n_keywords=18, n_subsections=6, repeats=.false.)
69
70 NULLIFY (keyword, print_key, subsection)
71
72 CALL create_contact_section(subsection)
73 CALL section_add_subsection(section, subsection)
74 CALL section_release(subsection)
75
76 CALL create_scattering_region_section(subsection)
77 CALL section_add_subsection(section, subsection)
78 CALL section_release(subsection)
79
80 ! mixing section
81 CALL create_mixing_section(subsection, ls_scf=.false.)
82 CALL section_add_subsection(section, subsection)
83 CALL section_release(subsection)
84
85 CALL keyword_create(keyword, __location__, name="DISABLE_CACHE", &
86 description="Do not keep contact self-energy matrices for future reuse", &
87 default_l_val=.false., lone_keyword_l_val=.true.)
88 CALL section_add_keyword(section, keyword)
89 CALL keyword_release(keyword)
90
91 ! convergence thresholds
92 CALL keyword_create(keyword, __location__, name="EPS_DENSITY", &
93 description="Target accuracy for electronic density.", &
94 n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
95 CALL section_add_keyword(section, keyword)
96 CALL keyword_release(keyword)
97
98 CALL keyword_create(keyword, __location__, name="EPS_GREEN", &
99 description="Target accuracy for surface Green's functions.", &
100 n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
101 CALL section_add_keyword(section, keyword)
102 CALL keyword_release(keyword)
103
104 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
105 description="Target accuracy for SCF convergence.", &
106 n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
107 CALL section_add_keyword(section, keyword)
108 CALL keyword_release(keyword)
109
110 CALL keyword_create(keyword, __location__, name="EPS_GEO", &
111 description="Accuracy in mapping atoms between different force environments.", &
112 n_var=1, type_of_var=real_t, unit_str="angstrom", &
113 default_r_val=1.0e-6_dp)
114 CALL section_add_keyword(section, keyword)
115 CALL keyword_release(keyword)
116
117 CALL keyword_create(keyword, __location__, name="ENERGY_LBOUND", &
118 description="Lower bound energy of the conductance band.", &
119 n_var=1, type_of_var=real_t, unit_str="hartree", &
120 default_r_val=-5.0_dp)
121 CALL section_add_keyword(section, keyword)
122 CALL keyword_release(keyword)
123
124 CALL keyword_create(keyword, __location__, name="ETA", &
125 description="Infinitesimal offset from the real axis.", &
126 n_var=1, type_of_var=real_t, unit_str="hartree", &
127 default_r_val=1.0e-5_dp)
128 CALL section_add_keyword(section, keyword)
129 CALL keyword_release(keyword)
130
131 CALL keyword_create(keyword, __location__, name="HOMO_LUMO_GAP", &
132 description="The gap between the HOMO and some fictitious LUMO. This option is used as"// &
133 " an initial offset to determine the actual Fermi level of bulk contacts."// &
134 " It does not need to be exact HOMO-LUMO gap, just some value to start with.", &
135 n_var=1, type_of_var=real_t, unit_str="hartree", &
136 default_r_val=0.2_dp)
137 CALL section_add_keyword(section, keyword)
138 CALL keyword_release(keyword)
139
140 CALL keyword_create(keyword, __location__, name="DELTA_NPOLES", &
141 description="Number of poles of Fermi function to consider.", &
142 n_var=1, type_of_var=integer_t, &
143 default_i_val=4)
144 CALL section_add_keyword(section, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="GAMMA_KT", &
148 description="Offset from the axis (in terms of k*T)"// &
149 " where poles of the Fermi function reside.", &
150 n_var=1, type_of_var=integer_t, &
151 default_i_val=20)
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155 CALL keyword_create(keyword, __location__, name="INTEGRATION_METHOD", &
156 description="Method to integrate Green's functions along a closed-circuit contour.", &
157 default_i_val=negfint_method_cc, &
158 enum_c_vals=s2a("CLENSHAW-CURTIS", "SIMPSON"), &
159 enum_desc=s2a( &
160 "Adaptive Clenshaw-Curtis quadrature method. Requires FFTW3 library.", &
161 "Adaptive Simpson method. Works without FFTW3."), &
162 enum_i_vals=[negfint_method_cc, negfint_method_simpson])
163 CALL section_add_keyword(section, keyword)
164 CALL keyword_release(keyword)
165
166 CALL keyword_create(keyword, __location__, name="INTEGRATION_MIN_POINTS", &
167 description="Initial (minimal) number of grid point for adaptive numerical integration.", &
168 n_var=1, type_of_var=integer_t, &
169 default_i_val=16)
170 CALL section_add_keyword(section, keyword)
171 CALL keyword_release(keyword)
172
173 CALL keyword_create(keyword, __location__, name="INTEGRATION_MAX_POINTS", &
174 description="Maximal number of grid point for adaptive numerical integration.", &
175 n_var=1, type_of_var=integer_t, &
176 default_i_val=512)
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
181 description="Maximum number of SCF iterations to be performed.", &
182 n_var=1, type_of_var=integer_t, &
183 default_i_val=30)
184 CALL section_add_keyword(section, keyword)
185 CALL keyword_release(keyword)
186
187 CALL keyword_create(keyword, __location__, name="NPROC_POINT", &
188 description="Number of MPI processes to be used per energy point."// &
189 " Default is to use all processors (0).", &
190 n_var=1, type_of_var=integer_t, &
191 default_i_val=0)
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, name="V_SHIFT", &
196 description="Initial value of the Hartree potential shift", &
197 n_var=1, type_of_var=real_t, unit_str="hartree", &
198 default_r_val=0.0_dp)
199 CALL section_add_keyword(section, keyword)
200 CALL keyword_release(keyword)
201
202 CALL keyword_create(keyword, __location__, name="V_SHIFT_OFFSET", &
203 description="Initial offset to determine the optimal shift in Hartree potential.", &
204 n_var=1, type_of_var=real_t, default_r_val=0.10_dp)
205 CALL section_add_keyword(section, keyword)
206 CALL keyword_release(keyword)
207
208 CALL keyword_create(keyword, __location__, name="V_SHIFT_MAX_ITERS", &
209 description="Maximal number of iteration to determine the optimal shift in Hartree potential.", &
210 n_var=1, type_of_var=integer_t, default_i_val=30)
211 CALL section_add_keyword(section, keyword)
212 CALL keyword_release(keyword)
213
214 ! PRINT subsection
215 CALL section_create(subsection, __location__, "PRINT", "Printing of information during the NEGF.", &
216 repeats=.false.)
217
218 CALL create_print_program_run_info_section(print_key)
219 CALL section_add_subsection(subsection, print_key)
220 CALL section_release(print_key)
221
222 CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS) in the scattering region")
223 CALL section_add_subsection(subsection, print_key)
224 CALL section_release(print_key)
225
226 CALL create_print_dos_section(print_key, "TRANSMISSION", "the transmission function")
227 CALL section_add_subsection(subsection, print_key)
228 CALL section_release(print_key)
229
230 CALL keyword_create(keyword, __location__, name="ENERGY_UNIT", &
231 description="Energy unit used for the printed Transmission/DOS energy axis. "// &
232 "Density of states (DOS) values are converted consistently to the selected energy unit.", &
233 usage="ENERGY_UNIT HARTREE", type_of_var=enum_t, &
234 enum_c_vals=s2a("HARTREE", "EV"), &
235 enum_i_vals=[1, 2], &
236 enum_desc=s2a("Print energies in Hartree (a.u.).", &
237 "Print energies in electronvolt (eV)."), &
238 default_i_val=2)
239 CALL section_add_keyword(subsection, keyword)
240 CALL keyword_release(keyword)
241
242 ! RESTART subsection
243 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
244 description="Controls the dumping of the restart files during NEGF SCF."// &
245 " By default keeps a short history of three restarts.", &
246 print_level=low_print_level, common_iter_levels=3, &
247 each_iter_names=s2a("NEGF_SCF"), each_iter_values=[1], &
248 add_last=add_last_numeric, filename="RESTART")
249 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
250 description="Specifies the maximum number of backup copies.", &
251 usage="BACKUP_COPIES {int}", &
252 default_i_val=3)
253 CALL section_add_keyword(print_key, keyword)
254 CALL keyword_release(keyword)
255 CALL section_add_subsection(subsection, print_key)
256 CALL section_release(print_key)
257
258 CALL section_add_subsection(section, subsection)
259 CALL section_release(subsection)
260
261 ! SCF subsection
262 CALL section_create(subsection, __location__, "SCF", "Additional parameters for an NEGF SCF run.", &
263 repeats=.false.)
264
265 CALL keyword_create(keyword, __location__, name="UPDATE_HS", &
266 description="Change the atomic Hamiltonian during NEGF self-consistent cycle."// &
267 " If .FALSE., only the density matrix is updated.", &
268 default_l_val=.true., lone_keyword_l_val=.true.)
269 CALL section_add_keyword(subsection, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, name="RESTART_SCF", &
273 description="Restart SCF from files saved as defined in NEGF%PRINT%RESTART", &
274 default_l_val=.true., lone_keyword_l_val=.true.)
275 CALL section_add_keyword(subsection, keyword)
276 CALL keyword_release(keyword)
277
278 CALL section_add_subsection(section, subsection)
279 CALL section_release(subsection)
280
281 END SUBROUTINE create_negf_section
282
283! **************************************************************************************************
284!> \brief Create NEGF%CONTACT input section.
285!> \param section input section
286!> \par History
287!> * 09.2017 split from create_negf_section() [Sergey Chulkov]
288! **************************************************************************************************
289 SUBROUTINE create_contact_section(section)
290 TYPE(section_type), POINTER :: section
291
292 TYPE(keyword_type), POINTER :: keyword
293 TYPE(section_type), POINTER :: print_key, subsection, subsection2
294
295 cpassert(.NOT. ASSOCIATED(section))
296
297 CALL section_create(section, __location__, name="CONTACT", &
298 description="Section defining the contact region of NEGF setup.", &
299 n_keywords=5, n_subsections=3, repeats=.true.)
300
301 NULLIFY (keyword, print_key, subsection, subsection2)
302
303 CALL create_atomlist_section(subsection, "BULK_REGION", &
304 "the bulk contact adjacent to the screening region.", .false.)
305 CALL section_add_subsection(section, subsection)
306 CALL create_atomlist_section(subsection2, "CELL", &
307 "a single bulk contact unit cell. Bulk Hamiltonian will be contstructed "// &
308 "using two such unit cells instead of performing k-point bulk calculation. "// &
309 "FORCE_EVAL_SECTION must be 0.", .true.)
310 CALL section_add_subsection(subsection, subsection2)
311 CALL section_release(subsection2)
312 CALL section_release(subsection)
313
314 CALL create_atomlist_section(subsection, "SCREENING_REGION", &
315 "the given contact adjacent to the scattering region.", .false.)
316 CALL section_add_subsection(section, subsection)
317 CALL section_release(subsection)
318
319 CALL keyword_create(keyword, __location__, name="FORCE_EVAL_SECTION", &
320 description=" Index of the FORCE_EVAL section which will be used for bulk calculation.", &
321 n_var=1, type_of_var=integer_t, default_i_val=0)
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 CALL keyword_create(keyword, __location__, name="ELECTRIC_POTENTIAL", &
326 description="External electrostatic potential applied to the given contact.", &
327 n_var=1, type_of_var=real_t, unit_str="hartree", &
328 default_r_val=0.0_dp)
329 CALL section_add_keyword(section, keyword)
330 CALL keyword_release(keyword)
331
332 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL", &
333 description="Contact Fermi level at the given temperature."// &
334 " If this keyword is not given explicitly, the Fermi level"// &
335 " will be automatically computed prior the actual NEGF calculation.", &
336 n_var=1, type_of_var=real_t, unit_str="hartree", &
337 default_r_val=0.0_dp)
338 CALL section_add_keyword(section, keyword)
339 CALL keyword_release(keyword)
340
341 CALL keyword_create(keyword, __location__, name="REFINE_FERMI_LEVEL", &
342 description="Compute the Fermi level using the value from the FERMI_LEVEL keyword"// &
343 " as a starting point. By default the Fermi level is computed only"// &
344 " when the keyword FERMI_LEVEL is not given explicitly.", &
345 default_l_val=.false., lone_keyword_l_val=.true.)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL_SHIFTED", &
350 description="Used to shift the zero-energy level of an electrode to the common zero-energy level."// &
351 " If this keyword is specified, the Fermi level,"// &
352 " calculated by standard DFT or NEGF (using the REFINE_FERMI_LEVEL keyword),"// &
353 " or previously specified using the FERMI_LEVEL keyword,"// &
354 " is changed to this value. All diagonal elements of the Hamiltonian are shifted accordingly.", &
355 n_var=1, type_of_var=real_t, unit_str="hartree", &
356 default_r_val=0.0_dp)
357 CALL section_add_keyword(section, keyword)
358 CALL keyword_release(keyword)
359
360 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
361 description="Electronic temperature.", &
362 n_var=1, type_of_var=real_t, unit_str="K", &
363 default_r_val=300.0_dp/kelvin)
364 CALL section_add_keyword(section, keyword)
365 CALL keyword_release(keyword)
366
367 ! PRINT subsection
368 CALL section_create(subsection, __location__, "PRINT", "Print properties for the given contact.", &
369 repeats=.false.)
370
371 CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS)")
372 CALL section_add_subsection(subsection, print_key)
373 CALL section_release(print_key)
374
375 CALL section_add_subsection(section, subsection)
376 CALL section_release(subsection)
377
378 ! RESTART subsection
379 CALL section_create(subsection, __location__, "RESTART", &
380 "Controls reading and writing of the restart files for the specified contact.", repeats=.false.)
381
382 CALL keyword_create(keyword, __location__, name="FILENAME", &
383 description=' Controls part of the filename for output. '// &
384 ' Use filename to obtain projectname-filename. '// &
385 ' Use ./filename to get filename.'// &
386 ' A middle name (contact number, type of matrix, spin if 2 spins) and extension '// &
387 ' are always added to the filename.', &
388 usage="FILENAME ./filename ", &
389 default_lc_val="")
390 CALL section_add_keyword(subsection, keyword)
391 CALL keyword_release(keyword)
392
393 CALL keyword_create(keyword, __location__, name="READ_WRITE_HS", &
394 description="Requests reading of the electrode Hamiltonian and overlap matrices from a file."// &
395 " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
396 " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
397 " projectname-Nn-H00, projectname-Nn-H01, projectname-Nn-S00, projectname-Nn-S01"// &
398 " for restricted calculations with identical spin population, or"// &
399 " projectname-Nn-H00-Ss, projectname-Nn-H01-Ss, projectname-Nn-S00-Ss, projectname-Nn-S01-Ss"// &
400 " for unrestricted calculations with two spin components,"// &
401 " where n is the number of the contact and s is the spin index."// &
402 " Otherwise, projectname is modified. Note that the code does not distinguish"// &
403 " between the files created by a separate electrode or the entire system.", &
404 default_l_val=.false., lone_keyword_l_val=.true.)
405 CALL section_add_keyword(subsection, keyword)
406 CALL keyword_release(keyword)
407
408 CALL section_add_subsection(section, subsection)
409 CALL section_release(subsection)
410
411 END SUBROUTINE create_contact_section
412
413! **************************************************************************************************
414!> \brief Create a scattering region section.
415!> \param section NEGF section
416!> \par History
417!> * 02.2026 created [Dmitry Ryndyk]
418! **************************************************************************************************
419 SUBROUTINE create_scattering_region_section(section)
420 TYPE(section_type), POINTER :: section
421
422 TYPE(keyword_type), POINTER :: keyword
423 TYPE(section_type), POINTER :: subsection
424
425 cpassert(.NOT. ASSOCIATED(section))
426
427 CALL section_create(section, __location__, name="SCATTERING_REGION", &
428 description="Section defining the scattering region of NEGF setup.", &
429 n_keywords=2, n_subsections=1, repeats=.false.)
430
431 NULLIFY (keyword, subsection)
432
433 CALL keyword_create(keyword, __location__, name="LIST", &
434 description="Specifies a list of atoms.", &
435 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
436 n_var=-1, type_of_var=integer_t)
437 CALL section_add_keyword(section, keyword)
438 CALL keyword_release(keyword)
439
440 CALL keyword_create(keyword, __location__, name="MOLNAME", &
441 description="Specifies a list of named molecular fragments.", &
442 usage="MOLNAME WAT MEOH", repeats=.true., &
443 n_var=-1, type_of_var=char_t)
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 ! RESTART subsection
448 CALL section_create(subsection, __location__, "RESTART", &
449 "Controls reading and writing of the initial restart files for the scattering region,"// &
450 " including the coupling to the electrodes.", repeats=.false.)
451 CALL keyword_create(keyword, __location__, name="FILENAME", &
452 description=' Controls part of the filename. '// &
453 ' Use filename to obtain projectname-filename. '// &
454 ' Use ./filename to get filename.'// &
455 ' A middle name (type of matrix, contact number for coupling matrices, spin if 2 spins)'// &
456 ' and extension are always added to the filename.', &
457 usage="FILENAME ./filename ", &
458 default_lc_val="")
459 CALL section_add_keyword(subsection, keyword)
460 CALL keyword_release(keyword)
461 CALL keyword_create(keyword, __location__, name="READ_WRITE_HS", &
462 description="Requests reading of the Hamiltonian and overlap matrices from a file."// &
463 " For the scattering region, including the coupling to the electrodes."// &
464 " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
465 " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
466 " projectname-H, projectname-H-Nn, projectname-S, projectname-S-Nn"// &
467 " for restricted calculations with identical spin population, or"// &
468 " projectname-H-Ss, projectname-H-Nn-Ss, projectname-S-Ss, projectname-S-Nn-Ss"// &
469 " for unrestricted calculations with two spin components,"// &
470 " where n is the number of the contact and s is the spin index."// &
471 " Otherwise, projectname is modified.", &
472 default_l_val=.false., lone_keyword_l_val=.true.)
473 CALL section_add_keyword(subsection, keyword)
474 CALL keyword_release(keyword)
475 CALL section_add_subsection(section, subsection)
476 CALL section_release(subsection)
477
478 END SUBROUTINE create_scattering_region_section
479
480! **************************************************************************************************
481!> \brief Create an atomic list section.
482!> \param section NEGF section
483!> \param name name of the new section
484!> \param description section description
485!> \param repeats whether the section can be repeated
486!> \par History
487!> * 02.2017 created [Sergey Chulkov]
488! **************************************************************************************************
489 SUBROUTINE create_atomlist_section(section, name, description, repeats)
490 TYPE(section_type), POINTER :: section
491 CHARACTER(len=*), INTENT(in) :: name, description
492 LOGICAL, INTENT(in) :: repeats
493
494 TYPE(keyword_type), POINTER :: keyword
495
496 cpassert(.NOT. ASSOCIATED(section))
497
498 CALL section_create(section, __location__, name=trim(adjustl(name)), &
499 description="Atoms belonging to "//trim(adjustl(description)), &
500 n_keywords=2, n_subsections=0, repeats=repeats)
501
502 NULLIFY (keyword)
503
504 CALL keyword_create(keyword, __location__, name="LIST", &
505 description="Specifies a list of atoms.", &
506 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
507 n_var=-1, type_of_var=integer_t)
508 CALL section_add_keyword(section, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create(keyword, __location__, name="MOLNAME", &
512 description="Specifies a list of named molecular fragments.", &
513 usage="MOLNAME WAT MEOH", repeats=.true., &
514 n_var=-1, type_of_var=char_t)
515 CALL section_add_keyword(section, keyword)
516 CALL keyword_release(keyword)
517 END SUBROUTINE create_atomlist_section
518
519! **************************************************************************************************
520!> \brief Create the PROGRAM_RUN_INFO print section.
521!> \param section section to create
522!> \par History
523!> * 11.2020 created [Dmitry Ryndyk]
524! **************************************************************************************************
525 SUBROUTINE create_print_program_run_info_section(section)
526
527 TYPE(section_type), POINTER :: section
528
529 TYPE(keyword_type), POINTER :: keyword
530
531 CALL cp_print_key_section_create(section, __location__, "PROGRAM_RUN_INFO", &
532 description="Controls the printing of basic information during the NEGF.", &
533 print_level=low_print_level, filename="__STD_OUT__")
534 NULLIFY (keyword)
535
536 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
537 description="Level starting at which this property is printed", &
538 usage="_SECTION_PARAMETERS_", &
539 default_i_val=low_print_level, lone_keyword_i_val=low_print_level, &
540 enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
541 enum_i_vals=[silent_print_level - 1, debug_print_level + 1, &
542 silent_print_level, low_print_level, &
543 medium_print_level, high_print_level, debug_print_level])
544 CALL section_add_keyword(section, keyword)
545 CALL keyword_release(keyword)
546
547 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
548 variants=["IOLEVEL"], &
549 description="Determines the verbose level for this section "// &
550 "additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// &
551 "which switch on printing.", &
552 usage="PRINT_LEVEL HIGH", &
553 default_i_val=low_print_level, enum_c_vals= &
554 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
555 enum_desc=s2a("No output", &
556 "Little output", "Quite some output", "Lots of output", &
557 "Everything is written out, useful for debugging purposes only"), &
558 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
559 high_print_level, debug_print_level])
560 CALL section_add_keyword(section, keyword)
561 CALL keyword_release(keyword)
562
563 END SUBROUTINE create_print_program_run_info_section
564
565! **************************************************************************************************
566!> \brief Create the DOS/TRANSMISSION print section.
567!> \param section section to create
568!> \param name name of the new section
569!> \param description section description
570!> \par History
571!> * 11.2017 created [Sergey Chulkov]
572! **************************************************************************************************
573 SUBROUTINE create_print_dos_section(section, name, description)
574 TYPE(section_type), POINTER :: section
575 CHARACTER(len=*), INTENT(in) :: name, description
576
577 TYPE(keyword_type), POINTER :: keyword
578
579 CALL cp_print_key_section_create(section, __location__, trim(adjustl(name)), &
580 description="Controls the printing of "//trim(adjustl(description))//".", &
581 print_level=high_print_level, filename="__STD_OUT__")
582 NULLIFY (keyword)
583
584 CALL keyword_create(keyword, __location__, name="FROM_ENERGY", &
585 description="Energy point to start with.", &
586 n_var=1, type_of_var=real_t, unit_str="hartree", &
587 default_r_val=-1.0_dp)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590
591 CALL keyword_create(keyword, __location__, name="TILL_ENERGY", &
592 description="Energy point to end with.", &
593 n_var=1, type_of_var=real_t, unit_str="hartree", &
594 default_r_val=1.0_dp)
595 CALL section_add_keyword(section, keyword)
596 CALL keyword_release(keyword)
597
598 CALL keyword_create(keyword, __location__, name="N_GRIDPOINTS", &
599 description="Number of points to compute.", &
600 n_var=1, type_of_var=integer_t, default_i_val=201)
601 CALL section_add_keyword(section, keyword)
602 CALL keyword_release(keyword)
603 END SUBROUTINE create_print_dos_section
604END MODULE input_cp2k_negf
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::papior2017
integer, save, public papior2017
Definition bibliography.F:36
bibliography::bailey2006
integer, save, public bailey2006
Definition bibliography.F:36
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_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::negfint_method_simpson
integer, parameter, public negfint_method_simpson
Definition input_constants.F:1343
input_constants::negfint_method_cc
integer, parameter, public negfint_method_cc
Definition input_constants.F:1343
input_cp2k_negf
Input section for NEGF based quantum transport calculations.
Definition input_cp2k_negf.F:12
input_cp2k_negf::create_negf_section
subroutine, public create_negf_section(section)
Create NEGF input section.
Definition input_cp2k_negf.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:448
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:156
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
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:514
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:570
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:238
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::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
input_val_types::enum_t
integer, parameter, public enum_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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kelvin
real(kind=dp), parameter, public kelvin
Definition physcon.F:165
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::create_mixing_section
subroutine, public create_mixing_section(section, ls_scf)
Create CP2K input section for the mixing of the density matrix to be used only with diagonalization m...
Definition qs_density_mixing_types.F:486
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102