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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 integer_t,&
34 real_t
35 USE kinds, ONLY: dp
36 USE physcon, ONLY: kelvin
37 USE qs_density_mixing_types, ONLY: create_mixing_section
38 USE string_utilities, ONLY: s2a
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42 PRIVATE
43
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_negf'
45
46 PUBLIC :: create_negf_section
47
48CONTAINS
49
50! **************************************************************************************************
51!> \brief Create NEGF input section.
52!> \param section input section
53!> \par History
54!> * 02.2017 created [Sergey Chulkov]
55! **************************************************************************************************
56 SUBROUTINE create_negf_section(section)
57 TYPE(section_type), POINTER :: section
58
59 TYPE(keyword_type), POINTER :: keyword
60 TYPE(section_type), POINTER :: print_key, subsection
61
62 cpassert(.NOT. ASSOCIATED(section))
63 CALL section_create(section, __location__, name="NEGF", &
64 description="Parameters which control quantum transport calculation"// &
65 " based on Non-Equilibrium Green Function method.", &
66 citations=[bailey2006, papior2017], &
67 n_keywords=18, n_subsections=6, repeats=.false.)
68
69 NULLIFY (keyword, print_key, subsection)
70
71 CALL create_contact_section(subsection)
72 CALL section_add_subsection(section, subsection)
73 CALL section_release(subsection)
74
75 CALL create_scattering_region_section(subsection)
76 CALL section_add_subsection(section, subsection)
77 CALL section_release(subsection)
78
79 ! mixing section
80 CALL create_mixing_section(subsection, ls_scf=.false.)
81 CALL section_add_subsection(section, subsection)
82 CALL section_release(subsection)
83
84 CALL keyword_create(keyword, __location__, name="DISABLE_CACHE", &
85 description="Do not keep contact self-energy matrices for future reuse", &
86 default_l_val=.false., lone_keyword_l_val=.true.)
87 CALL section_add_keyword(section, keyword)
88 CALL keyword_release(keyword)
89
90 ! convergence thresholds
91 CALL keyword_create(keyword, __location__, name="EPS_DENSITY", &
92 description="Target accuracy for electronic density.", &
93 n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
94 CALL section_add_keyword(section, keyword)
95 CALL keyword_release(keyword)
96
97 CALL keyword_create(keyword, __location__, name="EPS_GREEN", &
98 description="Target accuracy for surface Green's functions.", &
99 n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
100 CALL section_add_keyword(section, keyword)
101 CALL keyword_release(keyword)
102
103 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
104 description="Target accuracy for SCF convergence.", &
105 n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
106 CALL section_add_keyword(section, keyword)
107 CALL keyword_release(keyword)
108
109 CALL keyword_create(keyword, __location__, name="EPS_GEO", &
110 description="Accuracy in mapping atoms between different force environments.", &
111 n_var=1, type_of_var=real_t, unit_str="angstrom", &
112 default_r_val=1.0e-6_dp)
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 CALL keyword_create(keyword, __location__, name="ENERGY_LBOUND", &
117 description="Lower bound energy of the conductance band.", &
118 n_var=1, type_of_var=real_t, unit_str="hartree", &
119 default_r_val=-5.0_dp)
120 CALL section_add_keyword(section, keyword)
121 CALL keyword_release(keyword)
122
123 CALL keyword_create(keyword, __location__, name="ETA", &
124 description="Infinitesimal offset from the real axis.", &
125 n_var=1, type_of_var=real_t, unit_str="hartree", &
126 default_r_val=1.0e-5_dp)
127 CALL section_add_keyword(section, keyword)
128 CALL keyword_release(keyword)
129
130 CALL keyword_create(keyword, __location__, name="HOMO_LUMO_GAP", &
131 description="The gap between the HOMO and some fictitious LUMO. This option is used as"// &
132 " an initial offset to determine the actual Fermi level of bulk contacts."// &
133 " It does not need to be exact HOMO-LUMO gap, just some value to start with.", &
134 n_var=1, type_of_var=real_t, unit_str="hartree", &
135 default_r_val=0.2_dp)
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="DELTA_NPOLES", &
140 description="Number of poles of Fermi function to consider.", &
141 n_var=1, type_of_var=integer_t, &
142 default_i_val=4)
143 CALL section_add_keyword(section, keyword)
144 CALL keyword_release(keyword)
145
146 CALL keyword_create(keyword, __location__, name="GAMMA_KT", &
147 description="Offset from the axis (in terms of k*T)"// &
148 " where poles of the Fermi function reside.", &
149 n_var=1, type_of_var=integer_t, &
150 default_i_val=20)
151 CALL section_add_keyword(section, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, name="INTEGRATION_METHOD", &
155 description="Method to integrate Green's functions along a closed-circuit contour.", &
156 default_i_val=negfint_method_cc, &
157 enum_c_vals=s2a("CLENSHAW-CURTIS", "SIMPSON"), &
158 enum_desc=s2a( &
159 "Adaptive Clenshaw-Curtis quadrature method. Requires FFTW3 library.", &
160 "Adaptive Simpson method. Works without FFTW3."), &
161 enum_i_vals=[negfint_method_cc, negfint_method_simpson])
162 CALL section_add_keyword(section, keyword)
163 CALL keyword_release(keyword)
164
165 CALL keyword_create(keyword, __location__, name="INTEGRATION_MIN_POINTS", &
166 description="Initial (minimal) number of grid point for adaptive numerical integration.", &
167 n_var=1, type_of_var=integer_t, &
168 default_i_val=16)
169 CALL section_add_keyword(section, keyword)
170 CALL keyword_release(keyword)
171
172 CALL keyword_create(keyword, __location__, name="INTEGRATION_MAX_POINTS", &
173 description="Maximal number of grid point for adaptive numerical integration.", &
174 n_var=1, type_of_var=integer_t, &
175 default_i_val=512)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
180 description="Maximum number of SCF iterations to be performed.", &
181 n_var=1, type_of_var=integer_t, &
182 default_i_val=30)
183 CALL section_add_keyword(section, keyword)
184 CALL keyword_release(keyword)
185
186 CALL keyword_create(keyword, __location__, name="NPROC_POINT", &
187 description="Number of MPI processes to be used per energy point."// &
188 " Default is to use all processors (0).", &
189 n_var=1, type_of_var=integer_t, &
190 default_i_val=0)
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193
194 CALL keyword_create(keyword, __location__, name="V_SHIFT", &
195 description="Initial value of the Hartree potential shift", &
196 n_var=1, type_of_var=real_t, unit_str="hartree", &
197 default_r_val=0.0_dp)
198 CALL section_add_keyword(section, keyword)
199 CALL keyword_release(keyword)
200
201 CALL keyword_create(keyword, __location__, name="V_SHIFT_OFFSET", &
202 description="Initial offset to determine the optimal shift in Hartree potential.", &
203 n_var=1, type_of_var=real_t, default_r_val=0.10_dp)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 CALL keyword_create(keyword, __location__, name="V_SHIFT_MAX_ITERS", &
208 description="Maximal number of iteration to determine the optimal shift in Hartree potential.", &
209 n_var=1, type_of_var=integer_t, default_i_val=30)
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 ! PRINT subsection
214 CALL section_create(subsection, __location__, "PRINT", "Printing of information during the NEGF.", &
215 repeats=.false.)
216
217 CALL create_print_program_run_info_section(print_key)
218 CALL section_add_subsection(subsection, print_key)
219 CALL section_release(print_key)
220
221 CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS) in the scattering region")
222 CALL section_add_subsection(subsection, print_key)
223 CALL section_release(print_key)
224
225 CALL create_print_dos_section(print_key, "TRANSMISSION", "the transmission coefficient")
226 CALL section_add_subsection(subsection, print_key)
227 CALL section_release(print_key)
228
229 ! RESTART subsection
230 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
231 description="Controls the dumping of the restart files during NEGF SCF."// &
232 " By default keeps a short history of three restarts.", &
233 print_level=low_print_level, common_iter_levels=3, &
234 each_iter_names=s2a("NEGF_SCF"), each_iter_values=[1], &
235 add_last=add_last_numeric, filename="RESTART")
236 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
237 description="Specifies the maximum number of backup copies.", &
238 usage="BACKUP_COPIES {int}", &
239 default_i_val=3)
240 CALL section_add_keyword(print_key, keyword)
241 CALL keyword_release(keyword)
242 CALL section_add_subsection(subsection, print_key)
243 CALL section_release(print_key)
244
245 CALL section_add_subsection(section, subsection)
246 CALL section_release(subsection)
247
248 ! SCF subsection
249 CALL section_create(subsection, __location__, "SCF", "Additional parameters for an NEGF SCF run.", &
250 repeats=.false.)
251
252 CALL keyword_create(keyword, __location__, name="UPDATE_HS", &
253 description="Change the atomic Hamiltonian during NEGF self-consistent cycle."// &
254 " If .FALSE., only the density matrix is updated.", &
255 default_l_val=.true., lone_keyword_l_val=.true.)
256 CALL section_add_keyword(subsection, keyword)
257 CALL keyword_release(keyword)
258
259 CALL keyword_create(keyword, __location__, name="RESTART_SCF", &
260 description="Restart SCF from files saved as defined in NEGF%PRINT%RESTART", &
261 default_l_val=.true., lone_keyword_l_val=.true.)
262 CALL section_add_keyword(subsection, keyword)
263 CALL keyword_release(keyword)
264
265 CALL section_add_subsection(section, subsection)
266 CALL section_release(subsection)
267
268 END SUBROUTINE create_negf_section
269
270! **************************************************************************************************
271!> \brief Create NEGF%CONTACT input section.
272!> \param section input section
273!> \par History
274!> * 09.2017 split from create_negf_section() [Sergey Chulkov]
275! **************************************************************************************************
276 SUBROUTINE create_contact_section(section)
277 TYPE(section_type), POINTER :: section
278
279 TYPE(keyword_type), POINTER :: keyword
280 TYPE(section_type), POINTER :: print_key, subsection, subsection2
281
282 cpassert(.NOT. ASSOCIATED(section))
283
284 CALL section_create(section, __location__, name="CONTACT", &
285 description="Section defining the contact region of NEGF setup.", &
286 n_keywords=5, n_subsections=3, repeats=.true.)
287
288 NULLIFY (keyword, print_key, subsection, subsection2)
289
290 CALL create_atomlist_section(subsection, "BULK_REGION", &
291 "the bulk contact adjacent to the screening region.", .false.)
292 CALL section_add_subsection(section, subsection)
293 CALL create_atomlist_section(subsection2, "CELL", &
294 "a single bulk contact unit cell. Bulk Hamiltonian will be contstructed "// &
295 "using two such unit cells instead of performing k-point bulk calculation. "// &
296 "FORCE_EVAL_SECTION must be 0.", .true.)
297 CALL section_add_subsection(subsection, subsection2)
298 CALL section_release(subsection2)
299 CALL section_release(subsection)
300
301 CALL create_atomlist_section(subsection, "SCREENING_REGION", &
302 "the given contact adjacent to the scattering region.", .false.)
303 CALL section_add_subsection(section, subsection)
304 CALL section_release(subsection)
305
306 CALL keyword_create(keyword, __location__, name="FORCE_EVAL_SECTION", &
307 description=" Index of the FORCE_EVAL section which will be used for bulk calculation.", &
308 n_var=1, type_of_var=integer_t, default_i_val=0)
309 CALL section_add_keyword(section, keyword)
310 CALL keyword_release(keyword)
311
312 CALL keyword_create(keyword, __location__, name="ELECTRIC_POTENTIAL", &
313 description="External electrostatic potential applied to the given contact.", &
314 n_var=1, type_of_var=real_t, unit_str="hartree", &
315 default_r_val=0.0_dp)
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL", &
320 description="Contact Fermi level at the given temperature."// &
321 " If this keyword is not given explicitly, the Fermi level"// &
322 " will be automatically computed prior the actual NEGF calculation.", &
323 n_var=1, type_of_var=real_t, unit_str="hartree", &
324 default_r_val=0.0_dp)
325 CALL section_add_keyword(section, keyword)
326 CALL keyword_release(keyword)
327
328 CALL keyword_create(keyword, __location__, name="REFINE_FERMI_LEVEL", &
329 description="Compute the Fermi level using the value from the FERMI_LEVEL keyword"// &
330 " as a starting point. By default the Fermi level is computed only"// &
331 " when the keyword FERMI_LEVEL is not given explicitly.", &
332 default_l_val=.false., lone_keyword_l_val=.true.)
333 CALL section_add_keyword(section, keyword)
334 CALL keyword_release(keyword)
335
336 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL_SHIFTED", &
337 description="Used to shift the zero-energy level of an electrode to the common zero-energy level."// &
338 " If this keyword is specified, the Fermi level,"// &
339 " calculated by standard DFT or NEGF (using the REFINE_FERMI_LEVEL keyword),"// &
340 " or previously specified using the FERMI_LEVEL keyword,"// &
341 " is changed to this value. All diagonal elements of the Hamiltonian are shifted accordingly.", &
342 n_var=1, type_of_var=real_t, unit_str="hartree", &
343 default_r_val=0.0_dp)
344 CALL section_add_keyword(section, keyword)
345 CALL keyword_release(keyword)
346
347 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
348 description="Electronic temperature.", &
349 n_var=1, type_of_var=real_t, unit_str="K", &
350 default_r_val=300.0_dp/kelvin)
351 CALL section_add_keyword(section, keyword)
352 CALL keyword_release(keyword)
353
354 ! PRINT subsection
355 CALL section_create(subsection, __location__, "PRINT", "Print properties for the given contact.", &
356 repeats=.false.)
357
358 CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS)")
359 CALL section_add_subsection(subsection, print_key)
360 CALL section_release(print_key)
361
362 CALL section_add_subsection(section, subsection)
363 CALL section_release(subsection)
364
365 ! RESTART subsection
366 CALL section_create(subsection, __location__, "RESTART", &
367 "Controls reading and writing of the restart files for the specified contact.", repeats=.false.)
368
369 CALL keyword_create(keyword, __location__, name="FILENAME", &
370 description=' Controls part of the filename for output. '// &
371 ' Use filename to obtain projectname-filename. '// &
372 ' Use ./filename to get filename.'// &
373 ' A middle name (contact number, type of matrix, spin if 2 spins) and extension '// &
374 ' are always added to the filename.', &
375 usage="FILENAME ./filename ", &
376 default_lc_val="")
377 CALL section_add_keyword(subsection, keyword)
378 CALL keyword_release(keyword)
379
380 CALL keyword_create(keyword, __location__, name="READ_WRITE_HS", &
381 description="Requests reading of the electrode Hamiltonian and overlap matrices from a file."// &
382 " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
383 " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
384 " projectname-Nn-H00, projectname-Nn-H01, projectname-Nn-S00, projectname-Nn-S01"// &
385 " for restricted calculations with identical spin population, or"// &
386 " projectname-Nn-H00-Ss, projectname-Nn-H01-Ss, projectname-Nn-S00-Ss, projectname-Nn-S01-Ss"// &
387 " for unrestricted calculations with two spin components,"// &
388 " where n is the number of the contact and s is the spin index."// &
389 " Otherwise, projectname is modified. Note that the code does not distinguish"// &
390 " between the files created by a separate electrode or the entire system.", &
391 default_l_val=.false., lone_keyword_l_val=.true.)
392 CALL section_add_keyword(subsection, keyword)
393 CALL keyword_release(keyword)
394
395 CALL section_add_subsection(section, subsection)
396 CALL section_release(subsection)
397
398 END SUBROUTINE create_contact_section
399
400! **************************************************************************************************
401!> \brief Create a scattering region section.
402!> \param section NEGF section
403!> \par History
404!> * 02.2026 created [Dmitry Ryndyk]
405! **************************************************************************************************
406 SUBROUTINE create_scattering_region_section(section)
407 TYPE(section_type), POINTER :: section
408
409 TYPE(keyword_type), POINTER :: keyword
410 TYPE(section_type), POINTER :: subsection
411
412 cpassert(.NOT. ASSOCIATED(section))
413
414 CALL section_create(section, __location__, name="SCATTERING_REGION", &
415 description="Section defining the scattering region of NEGF setup.", &
416 n_keywords=2, n_subsections=1, repeats=.false.)
417
418 NULLIFY (keyword, subsection)
419
420 CALL keyword_create(keyword, __location__, name="LIST", &
421 description="Specifies a list of atoms.", &
422 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
423 n_var=-1, type_of_var=integer_t)
424 CALL section_add_keyword(section, keyword)
425 CALL keyword_release(keyword)
426
427 CALL keyword_create(keyword, __location__, name="MOLNAME", &
428 description="Specifies a list of named molecular fragments.", &
429 usage="MOLNAME WAT MEOH", repeats=.true., &
430 n_var=-1, type_of_var=char_t)
431 CALL section_add_keyword(section, keyword)
432 CALL keyword_release(keyword)
433
434 ! RESTART subsection
435 CALL section_create(subsection, __location__, "RESTART", &
436 "Controls reading and writing of the initial restart files for the scattering region,"// &
437 " including the coupling to the electrodes.", repeats=.false.)
438 CALL keyword_create(keyword, __location__, name="FILENAME", &
439 description=' Controls part of the filename. '// &
440 ' Use filename to obtain projectname-filename. '// &
441 ' Use ./filename to get filename.'// &
442 ' A middle name (type of matrix, contact number for coupling matrices, spin if 2 spins)'// &
443 ' and extension are always added to the filename.', &
444 usage="FILENAME ./filename ", &
445 default_lc_val="")
446 CALL section_add_keyword(subsection, keyword)
447 CALL keyword_release(keyword)
448 CALL keyword_create(keyword, __location__, name="READ_WRITE_HS", &
449 description="Requests reading of the Hamiltonian and overlap matrices from a file."// &
450 " For the scattering region, including the coupling to the electrodes."// &
451 " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
452 " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
453 " projectname-H, projectname-H-Nn, projectname-S, projectname-S-Nn"// &
454 " for restricted calculations with identical spin population, or"// &
455 " projectname-H-Ss, projectname-H-Nn-Ss, projectname-S-Ss, projectname-S-Nn-Ss"// &
456 " for unrestricted calculations with two spin components,"// &
457 " where n is the number of the contact and s is the spin index."// &
458 " Otherwise, projectname is modified.", &
459 default_l_val=.false., lone_keyword_l_val=.true.)
460 CALL section_add_keyword(subsection, keyword)
461 CALL keyword_release(keyword)
462 CALL section_add_subsection(section, subsection)
463 CALL section_release(subsection)
464
465 END SUBROUTINE create_scattering_region_section
466
467! **************************************************************************************************
468!> \brief Create an atomic list section.
469!> \param section NEGF section
470!> \param name name of the new section
471!> \param description section description
472!> \param repeats whether the section can be repeated
473!> \par History
474!> * 02.2017 created [Sergey Chulkov]
475! **************************************************************************************************
476 SUBROUTINE create_atomlist_section(section, name, description, repeats)
477 TYPE(section_type), POINTER :: section
478 CHARACTER(len=*), INTENT(in) :: name, description
479 LOGICAL, INTENT(in) :: repeats
480
481 TYPE(keyword_type), POINTER :: keyword
482
483 cpassert(.NOT. ASSOCIATED(section))
484
485 CALL section_create(section, __location__, name=trim(adjustl(name)), &
486 description="Atoms belonging to "//trim(adjustl(description)), &
487 n_keywords=2, n_subsections=0, repeats=repeats)
488
489 NULLIFY (keyword)
490
491 CALL keyword_create(keyword, __location__, name="LIST", &
492 description="Specifies a list of atoms.", &
493 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
494 n_var=-1, type_of_var=integer_t)
495 CALL section_add_keyword(section, keyword)
496 CALL keyword_release(keyword)
497
498 CALL keyword_create(keyword, __location__, name="MOLNAME", &
499 description="Specifies a list of named molecular fragments.", &
500 usage="MOLNAME WAT MEOH", repeats=.true., &
501 n_var=-1, type_of_var=char_t)
502 CALL section_add_keyword(section, keyword)
503 CALL keyword_release(keyword)
504 END SUBROUTINE create_atomlist_section
505
506! **************************************************************************************************
507!> \brief Create the PROGRAM_RUN_INFO print section.
508!> \param section section to create
509!> \par History
510!> * 11.2020 created [Dmitry Ryndyk]
511! **************************************************************************************************
512 SUBROUTINE create_print_program_run_info_section(section)
513
514 TYPE(section_type), POINTER :: section
515
516 TYPE(keyword_type), POINTER :: keyword
517
518 CALL cp_print_key_section_create(section, __location__, "PROGRAM_RUN_INFO", &
519 description="Controls the printing of basic information during the NEGF.", &
520 print_level=low_print_level, filename="__STD_OUT__")
521 NULLIFY (keyword)
522
523 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
524 description="Level starting at which this property is printed", &
525 usage="_SECTION_PARAMETERS_", &
526 default_i_val=low_print_level, lone_keyword_i_val=low_print_level, &
527 enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
528 enum_i_vals=[silent_print_level - 1, debug_print_level + 1, &
529 silent_print_level, low_print_level, &
530 medium_print_level, high_print_level, debug_print_level])
531 CALL section_add_keyword(section, keyword)
532 CALL keyword_release(keyword)
533
534 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
535 variants=["IOLEVEL"], &
536 description="Determines the verbose level for this section "// &
537 "additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// &
538 "which switch on printing.", &
539 usage="PRINT_LEVEL HIGH", &
540 default_i_val=low_print_level, enum_c_vals= &
541 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
542 enum_desc=s2a("No output", &
543 "Little output", "Quite some output", "Lots of output", &
544 "Everything is written out, useful for debugging purposes only"), &
545 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
546 high_print_level, debug_print_level])
547 CALL section_add_keyword(section, keyword)
548 CALL keyword_release(keyword)
549
550 END SUBROUTINE create_print_program_run_info_section
551
552! **************************************************************************************************
553!> \brief Create the DOS/TRANSMISSION print section.
554!> \param section section to create
555!> \param name name of the new section
556!> \param description section description
557!> \par History
558!> * 11.2017 created [Sergey Chulkov]
559! **************************************************************************************************
560 SUBROUTINE create_print_dos_section(section, name, description)
561 TYPE(section_type), POINTER :: section
562 CHARACTER(len=*), INTENT(in) :: name, description
563
564 TYPE(keyword_type), POINTER :: keyword
565
566 CALL cp_print_key_section_create(section, __location__, trim(adjustl(name)), &
567 description="Controls the printing of "//trim(adjustl(description))//".", &
568 print_level=high_print_level, filename="__STD_OUT__")
569 NULLIFY (keyword)
570
571 CALL keyword_create(keyword, __location__, name="FROM_ENERGY", &
572 description="Energy point to start with.", &
573 n_var=1, type_of_var=real_t, unit_str="hartree", &
574 default_r_val=-1.0_dp)
575 CALL section_add_keyword(section, keyword)
576 CALL keyword_release(keyword)
577
578 CALL keyword_create(keyword, __location__, name="TILL_ENERGY", &
579 description="Energy point to end with.", &
580 n_var=1, type_of_var=real_t, unit_str="hartree", &
581 default_r_val=1.0_dp)
582 CALL section_add_keyword(section, keyword)
583 CALL keyword_release(keyword)
584
585 CALL keyword_create(keyword, __location__, name="N_GRIDPOINTS", &
586 description="Number of points to compute.", &
587 n_var=1, type_of_var=integer_t, default_i_val=201)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590 END SUBROUTINE create_print_dos_section
591END 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:17
input_constants::negfint_method_simpson
integer, parameter, public negfint_method_simpson
Definition input_constants.F:1281
input_constants::negfint_method_cc
integer, parameter, public negfint_method_cc
Definition input_constants.F:1281
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:57
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:440
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:511
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:567
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
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:470
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