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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 CALL keyword_create(keyword, __location__, name="UPDATE_HS", &
213 description="Change the atomic Hamiltonian during NEGF self-consistent cycle."// &
214 " If .FALSE., only the density matrix is updated.", &
215 default_l_val=.true., lone_keyword_l_val=.true.)
216 CALL section_add_keyword(section, keyword)
217 CALL keyword_release(keyword)
218
219 ! PRINT subsection
220 CALL section_create(subsection, __location__, "PRINT", "Printing of information during the NEGF.", &
221 repeats=.false.)
222
223 CALL create_print_program_run_info_section(print_key)
224 CALL section_add_subsection(subsection, print_key)
225 CALL section_release(print_key)
226
227 CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS) in the scattering region")
228 CALL section_add_subsection(subsection, print_key)
229 CALL section_release(print_key)
230
231 CALL create_print_dos_section(print_key, "TRANSMISSION", "the transmission coefficient")
232 CALL section_add_subsection(subsection, print_key)
233 CALL section_release(print_key)
234
235 ! RESTART subsection
236 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
237 description="Controls the dumping of the restart files during NEGF SCF."// &
238 " By default keeps a short history of three restarts.", &
239 print_level=low_print_level, common_iter_levels=3, &
240 each_iter_names=s2a("NEGF_SCF"), each_iter_values=[20], &
241 add_last=add_last_numeric, filename="RESTART")
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 END SUBROUTINE create_negf_section
249
250! **************************************************************************************************
251!> \brief Create NEGF%CONTACT input section.
252!> \param section input section
253!> \par History
254!> * 09.2017 split from create_negf_section() [Sergey Chulkov]
255! **************************************************************************************************
256 SUBROUTINE create_contact_section(section)
257 TYPE(section_type), POINTER :: section
258
259 TYPE(keyword_type), POINTER :: keyword
260 TYPE(section_type), POINTER :: print_key, subsection, subsection2
261
262 cpassert(.NOT. ASSOCIATED(section))
263
264 CALL section_create(section, __location__, name="CONTACT", &
265 description="Section defining the contact region of NEGF setup.", &
266 n_keywords=5, n_subsections=3, repeats=.true.)
267
268 NULLIFY (keyword, print_key, subsection, subsection2)
269
270 CALL create_atomlist_section(subsection, "BULK_REGION", &
271 "the bulk contact adjacent to the screening region.", .false.)
272 CALL section_add_subsection(section, subsection)
273 CALL create_atomlist_section(subsection2, "CELL", &
274 "a single bulk contact unit cell. Bulk Hamiltonian will be contstructed "// &
275 "using two such unit cells instead of performing k-point bulk calculation. "// &
276 "FORCE_EVAL_SECTION must be 0.", .true.)
277 CALL section_add_subsection(subsection, subsection2)
278 CALL section_release(subsection2)
279 CALL section_release(subsection)
280
281 CALL create_atomlist_section(subsection, "SCREENING_REGION", &
282 "the given contact adjacent to the scattering region.", .false.)
283 CALL section_add_subsection(section, subsection)
284 CALL section_release(subsection)
285
286 CALL keyword_create(keyword, __location__, name="FORCE_EVAL_SECTION", &
287 description=" Index of the FORCE_EVAL section which will be used for bulk calculation.", &
288 n_var=1, type_of_var=integer_t, default_i_val=0)
289 CALL section_add_keyword(section, keyword)
290 CALL keyword_release(keyword)
291
292 CALL keyword_create(keyword, __location__, name="ELECTRIC_POTENTIAL", &
293 description="External electrostatic potential applied to the given contact.", &
294 n_var=1, type_of_var=real_t, unit_str="hartree", &
295 default_r_val=0.0_dp)
296 CALL section_add_keyword(section, keyword)
297 CALL keyword_release(keyword)
298
299 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL", &
300 description="Contact Fermi level at the given temperature."// &
301 " If this keyword is not given explicitly, the Fermi level"// &
302 " will be automatically computed prior the actual NEGF calculation.", &
303 n_var=1, type_of_var=real_t, unit_str="hartree", &
304 default_r_val=0.0_dp)
305 CALL section_add_keyword(section, keyword)
306 CALL keyword_release(keyword)
307
308 CALL keyword_create(keyword, __location__, name="REFINE_FERMI_LEVEL", &
309 description="Compute the Fermi level using the value from the FERMI_LEVEL keyword"// &
310 " as a starting point. By default the Fermi level is computed only"// &
311 " when the keyword FERMI_LEVEL is not given explicitly.", &
312 default_l_val=.false., lone_keyword_l_val=.true.)
313 CALL section_add_keyword(section, keyword)
314 CALL keyword_release(keyword)
315
316 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL_SHIFTED", &
317 description="Used to shift the zero-energy level of an electrode to the common zero-energy level."// &
318 " If this keyword is specified, the Fermi level,"// &
319 " calculated by standard DFT or NEGF (using the REFINE_FERMI_LEVEL keyword),"// &
320 " or previously specified using the FERMI_LEVEL keyword,"// &
321 " is changed to this value. All diagonal elements of the Hamiltonian are shifted accordingly.", &
322 n_var=1, type_of_var=real_t, unit_str="hartree", &
323 default_r_val=0.0_dp)
324 CALL section_add_keyword(section, keyword)
325 CALL keyword_release(keyword)
326
327 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
328 description="Electronic temperature.", &
329 n_var=1, type_of_var=real_t, unit_str="K", &
330 default_r_val=300.0_dp/kelvin)
331 CALL section_add_keyword(section, keyword)
332 CALL keyword_release(keyword)
333
334 ! PRINT subsection
335 CALL section_create(subsection, __location__, "PRINT", "Print properties for the given contact.", &
336 repeats=.false.)
337
338 CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS)")
339 CALL section_add_subsection(subsection, print_key)
340 CALL section_release(print_key)
341
342 CALL section_add_subsection(section, subsection)
343 CALL section_release(subsection)
344
345 ! RESTART subsection
346 CALL section_create(subsection, __location__, "RESTART", &
347 "Controls reading and writing of the restart files for the specified contact.", repeats=.false.)
348
349 CALL keyword_create(keyword, __location__, name="FILENAME", &
350 description=' Controls part of the filename for output. '// &
351 ' Use filename to obtain projectname-filename. '// &
352 ' Use ./filename to get filename.'// &
353 ' A middle name (contact number, type of matrix, spin if 2 spins) and extension '// &
354 ' are always added to the filename.', &
355 usage="FILENAME ./filename ", &
356 default_lc_val="")
357 CALL section_add_keyword(subsection, keyword)
358 CALL keyword_release(keyword)
359
360 CALL keyword_create(keyword, __location__, name="READ_WRITE_HS", &
361 description="Requests reading of the electrode Hamiltonian and overlap matrices from a file."// &
362 " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
363 " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
364 " projectname-Nn-H00, projectname-Nn-H01, projectname-Nn-S00, projectname-Nn-S01"// &
365 " for restricted calculations with identical spin population, or"// &
366 " projectname-Nn-H00-Ss, projectname-Nn-H01-Ss, projectname-Nn-S00-Ss, projectname-Nn-S01-Ss"// &
367 " for unrestricted calculations with two spin components,"// &
368 " where n is the number of the contact and s is the spin index."// &
369 " Otherwise, projectname is modified. Note that the code does not distinguish"// &
370 " between the files created by a separate electrode or the entire system.", &
371 default_l_val=.false., lone_keyword_l_val=.true.)
372 CALL section_add_keyword(subsection, keyword)
373 CALL keyword_release(keyword)
374
375 CALL section_add_subsection(section, subsection)
376 CALL section_release(subsection)
377
378 END SUBROUTINE create_contact_section
379
380! **************************************************************************************************
381!> \brief Create a scattering region section.
382!> \param section NEGF section
383!> \par History
384!> * 02.2026 created [Dmitry Ryndyk]
385! **************************************************************************************************
386 SUBROUTINE create_scattering_region_section(section)
387 TYPE(section_type), POINTER :: section
388
389 TYPE(keyword_type), POINTER :: keyword
390 TYPE(section_type), POINTER :: subsection
391
392 cpassert(.NOT. ASSOCIATED(section))
393
394 CALL section_create(section, __location__, name="SCATTERING_REGION", &
395 description="Section defining the scattering region of NEGF setup.", &
396 n_keywords=2, n_subsections=1, repeats=.false.)
397
398 NULLIFY (keyword, subsection)
399
400 CALL keyword_create(keyword, __location__, name="LIST", &
401 description="Specifies a list of atoms.", &
402 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
403 n_var=-1, type_of_var=integer_t)
404 CALL section_add_keyword(section, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="MOLNAME", &
408 description="Specifies a list of named molecular fragments.", &
409 usage="MOLNAME WAT MEOH", repeats=.true., &
410 n_var=-1, type_of_var=char_t)
411 CALL section_add_keyword(section, keyword)
412 CALL keyword_release(keyword)
413
414 ! RESTART subsection
415 CALL section_create(subsection, __location__, "RESTART", &
416 "Controls reading and writing of the initial restart files for the scattering region,"// &
417 " including the coupling to the electrodes.", repeats=.false.)
418 CALL keyword_create(keyword, __location__, name="FILENAME", &
419 description=' Controls part of the filename. '// &
420 ' Use filename to obtain projectname-filename. '// &
421 ' Use ./filename to get filename.'// &
422 ' A middle name (type of matrix, contact number for coupling matrices, spin if 2 spins)'// &
423 ' and extension are always added to the filename.', &
424 usage="FILENAME ./filename ", &
425 default_lc_val="")
426 CALL section_add_keyword(subsection, keyword)
427 CALL keyword_release(keyword)
428 CALL keyword_create(keyword, __location__, name="READ_WRITE_HS", &
429 description="Requests reading of the Hamiltonian and overlap matrices from a file."// &
430 " For the scattering region, including the coupling to the electrodes."// &
431 " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
432 " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
433 " projectname-H, projectname-H-Nn, projectname-S, projectname-S-Nn"// &
434 " for restricted calculations with identical spin population, or"// &
435 " projectname-H-Ss, projectname-H-Nn-Ss, projectname-S-Ss, projectname-S-Nn-Ss"// &
436 " for unrestricted calculations with two spin components,"// &
437 " where n is the number of the contact and s is the spin index."// &
438 " Otherwise, projectname is modified.", &
439 default_l_val=.false., lone_keyword_l_val=.true.)
440 CALL section_add_keyword(subsection, keyword)
441 CALL keyword_release(keyword)
442 CALL section_add_subsection(section, subsection)
443 CALL section_release(subsection)
444
445 END SUBROUTINE create_scattering_region_section
446
447! **************************************************************************************************
448!> \brief Create an atomic list section.
449!> \param section NEGF section
450!> \param name name of the new section
451!> \param description section description
452!> \param repeats whether the section can be repeated
453!> \par History
454!> * 02.2017 created [Sergey Chulkov]
455! **************************************************************************************************
456 SUBROUTINE create_atomlist_section(section, name, description, repeats)
457 TYPE(section_type), POINTER :: section
458 CHARACTER(len=*), INTENT(in) :: name, description
459 LOGICAL, INTENT(in) :: repeats
460
461 TYPE(keyword_type), POINTER :: keyword
462
463 cpassert(.NOT. ASSOCIATED(section))
464
465 CALL section_create(section, __location__, name=trim(adjustl(name)), &
466 description="Atoms belonging to "//trim(adjustl(description)), &
467 n_keywords=2, n_subsections=0, repeats=repeats)
468
469 NULLIFY (keyword)
470
471 CALL keyword_create(keyword, __location__, name="LIST", &
472 description="Specifies a list of atoms.", &
473 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
474 n_var=-1, type_of_var=integer_t)
475 CALL section_add_keyword(section, keyword)
476 CALL keyword_release(keyword)
477
478 CALL keyword_create(keyword, __location__, name="MOLNAME", &
479 description="Specifies a list of named molecular fragments.", &
480 usage="MOLNAME WAT MEOH", repeats=.true., &
481 n_var=-1, type_of_var=char_t)
482 CALL section_add_keyword(section, keyword)
483 CALL keyword_release(keyword)
484 END SUBROUTINE create_atomlist_section
485
486! **************************************************************************************************
487!> \brief Create the PROGRAM_RUN_INFO print section.
488!> \param section section to create
489!> \par History
490!> * 11.2020 created [Dmitry Ryndyk]
491! **************************************************************************************************
492 SUBROUTINE create_print_program_run_info_section(section)
493
494 TYPE(section_type), POINTER :: section
495
496 TYPE(keyword_type), POINTER :: keyword
497
498 CALL cp_print_key_section_create(section, __location__, "PROGRAM_RUN_INFO", &
499 description="Controls the printing of basic information during the NEGF.", &
500 print_level=low_print_level, filename="__STD_OUT__")
501 NULLIFY (keyword)
502
503 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
504 description="Level starting at which this property is printed", &
505 usage="_SECTION_PARAMETERS_", &
506 default_i_val=low_print_level, lone_keyword_i_val=low_print_level, &
507 enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
508 enum_i_vals=[silent_print_level - 1, debug_print_level + 1, &
509 silent_print_level, low_print_level, &
510 medium_print_level, high_print_level, debug_print_level])
511 CALL section_add_keyword(section, keyword)
512 CALL keyword_release(keyword)
513
514 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
515 variants=["IOLEVEL"], &
516 description="Determines the verbose level for this section "// &
517 "additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// &
518 "which switch on printing.", &
519 usage="PRINT_LEVEL HIGH", &
520 default_i_val=low_print_level, enum_c_vals= &
521 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
522 enum_desc=s2a("No output", &
523 "Little output", "Quite some output", "Lots of output", &
524 "Everything is written out, useful for debugging purposes only"), &
525 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
526 high_print_level, debug_print_level])
527 CALL section_add_keyword(section, keyword)
528 CALL keyword_release(keyword)
529
530 END SUBROUTINE create_print_program_run_info_section
531
532! **************************************************************************************************
533!> \brief Create the DOS/TRANSMISSION print section.
534!> \param section section to create
535!> \param name name of the new section
536!> \param description section description
537!> \par History
538!> * 11.2017 created [Sergey Chulkov]
539! **************************************************************************************************
540 SUBROUTINE create_print_dos_section(section, name, description)
541 TYPE(section_type), POINTER :: section
542 CHARACTER(len=*), INTENT(in) :: name, description
543
544 TYPE(keyword_type), POINTER :: keyword
545
546 CALL cp_print_key_section_create(section, __location__, trim(adjustl(name)), &
547 description="Controls the printing of "//trim(adjustl(description))//".", &
548 print_level=high_print_level, filename="__STD_OUT__")
549 NULLIFY (keyword)
550
551 CALL keyword_create(keyword, __location__, name="FROM_ENERGY", &
552 description="Energy point to start with.", &
553 n_var=1, type_of_var=real_t, unit_str="hartree", &
554 default_r_val=-1.0_dp)
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="TILL_ENERGY", &
559 description="Energy point to end with.", &
560 n_var=1, type_of_var=real_t, unit_str="hartree", &
561 default_r_val=1.0_dp)
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 CALL keyword_create(keyword, __location__, name="N_GRIDPOINTS", &
566 description="Number of points to compute.", &
567 n_var=1, type_of_var=integer_t, default_i_val=201)
568 CALL section_add_keyword(section, keyword)
569 CALL keyword_release(keyword)
570 END SUBROUTINE create_print_dos_section
571END 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:1276
input_constants::negfint_method_cc
integer, parameter, public negfint_method_cc
Definition input_constants.F:1276
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:436
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