Line data Source code
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 :
12 : MODULE 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 :
49 : CONTAINS
50 :
51 : ! **************************************************************************************************
52 : !> \brief Create NEGF input section.
53 : !> \param section input section
54 : !> \par History
55 : !> * 02.2017 created [Sergey Chulkov]
56 : ! **************************************************************************************************
57 1462 : 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 1462 : 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 4386 : n_keywords=18, n_subsections=6, repeats=.FALSE.)
69 :
70 1462 : NULLIFY (keyword, print_key, subsection)
71 :
72 1462 : CALL create_contact_section(subsection)
73 1462 : CALL section_add_subsection(section, subsection)
74 1462 : CALL section_release(subsection)
75 :
76 1462 : CALL create_scattering_region_section(subsection)
77 1462 : CALL section_add_subsection(section, subsection)
78 1462 : CALL section_release(subsection)
79 :
80 : ! mixing section
81 1462 : CALL create_mixing_section(subsection, ls_scf=.FALSE.)
82 1462 : CALL section_add_subsection(section, subsection)
83 1462 : 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 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
88 1462 : CALL section_add_keyword(section, keyword)
89 1462 : 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 1462 : n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
95 1462 : CALL section_add_keyword(section, keyword)
96 1462 : CALL keyword_release(keyword)
97 :
98 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GREEN", &
99 : description="Target accuracy for surface Green's functions.", &
100 1462 : n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
101 1462 : CALL section_add_keyword(section, keyword)
102 1462 : CALL keyword_release(keyword)
103 :
104 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
105 : description="Target accuracy for SCF convergence.", &
106 1462 : n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
107 1462 : CALL section_add_keyword(section, keyword)
108 1462 : 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 1462 : default_r_val=1.0e-6_dp)
114 1462 : CALL section_add_keyword(section, keyword)
115 1462 : 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 1462 : default_r_val=-5.0_dp)
121 1462 : CALL section_add_keyword(section, keyword)
122 1462 : 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 1462 : default_r_val=1.0e-5_dp)
128 1462 : CALL section_add_keyword(section, keyword)
129 1462 : 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 1462 : default_r_val=0.2_dp)
137 1462 : CALL section_add_keyword(section, keyword)
138 1462 : 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 1462 : default_i_val=4)
144 1462 : CALL section_add_keyword(section, keyword)
145 1462 : 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 1462 : default_i_val=20)
152 1462 : CALL section_add_keyword(section, keyword)
153 1462 : 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 1462 : enum_i_vals=[negfint_method_cc, negfint_method_simpson])
163 1462 : CALL section_add_keyword(section, keyword)
164 1462 : 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 1462 : default_i_val=16)
170 1462 : CALL section_add_keyword(section, keyword)
171 1462 : 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 1462 : default_i_val=512)
177 1462 : CALL section_add_keyword(section, keyword)
178 1462 : 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 1462 : default_i_val=30)
184 1462 : CALL section_add_keyword(section, keyword)
185 1462 : 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 1462 : default_i_val=0)
192 1462 : CALL section_add_keyword(section, keyword)
193 1462 : 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 1462 : default_r_val=0.0_dp)
199 1462 : CALL section_add_keyword(section, keyword)
200 1462 : 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 1462 : n_var=1, type_of_var=real_t, default_r_val=0.10_dp)
205 1462 : CALL section_add_keyword(section, keyword)
206 1462 : 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 1462 : n_var=1, type_of_var=integer_t, default_i_val=30)
211 1462 : CALL section_add_keyword(section, keyword)
212 1462 : CALL keyword_release(keyword)
213 :
214 : ! PRINT subsection
215 : CALL section_create(subsection, __LOCATION__, "PRINT", "Printing of information during the NEGF.", &
216 1462 : repeats=.FALSE.)
217 :
218 1462 : CALL create_print_program_run_info_section(print_key)
219 1462 : CALL section_add_subsection(subsection, print_key)
220 1462 : CALL section_release(print_key)
221 :
222 1462 : CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS) in the scattering region")
223 1462 : CALL section_add_subsection(subsection, print_key)
224 1462 : CALL section_release(print_key)
225 :
226 1462 : CALL create_print_dos_section(print_key, "TRANSMISSION", "the transmission function")
227 1462 : CALL section_add_subsection(subsection, print_key)
228 1462 : 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 1462 : default_i_val=2)
239 1462 : CALL section_add_keyword(subsection, keyword)
240 1462 : 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 : print_level=low_print_level, common_iter_levels=3, &
246 : each_iter_names=s2a("NEGF_SCF"), each_iter_values=[1], &
247 1462 : add_last=add_last_numeric, filename="RESTART", do_backup=.TRUE.)
248 1462 : CALL section_add_subsection(subsection, print_key)
249 1462 : CALL section_release(print_key)
250 :
251 1462 : CALL section_add_subsection(section, subsection)
252 1462 : CALL section_release(subsection)
253 :
254 : ! SCF subsection
255 : CALL section_create(subsection, __LOCATION__, "SCF", "Additional parameters for an NEGF SCF run.", &
256 1462 : repeats=.FALSE.)
257 :
258 : CALL keyword_create(keyword, __LOCATION__, name="UPDATE_HS", &
259 : description="Change the atomic Hamiltonian during NEGF self-consistent cycle."// &
260 : " If .FALSE., only the density matrix is updated.", &
261 1462 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
262 1462 : CALL section_add_keyword(subsection, keyword)
263 1462 : CALL keyword_release(keyword)
264 :
265 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SCF", &
266 : description="Restart SCF from files saved as defined in NEGF%PRINT%RESTART", &
267 1462 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
268 1462 : CALL section_add_keyword(subsection, keyword)
269 1462 : CALL keyword_release(keyword)
270 :
271 1462 : CALL section_add_subsection(section, subsection)
272 1462 : CALL section_release(subsection)
273 :
274 1462 : END SUBROUTINE create_negf_section
275 :
276 : ! **************************************************************************************************
277 : !> \brief Create NEGF%CONTACT input section.
278 : !> \param section input section
279 : !> \par History
280 : !> * 09.2017 split from create_negf_section() [Sergey Chulkov]
281 : ! **************************************************************************************************
282 1462 : SUBROUTINE create_contact_section(section)
283 : TYPE(section_type), POINTER :: section
284 :
285 : TYPE(keyword_type), POINTER :: keyword
286 : TYPE(section_type), POINTER :: print_key, subsection, subsection2
287 :
288 1462 : CPASSERT(.NOT. ASSOCIATED(section))
289 :
290 : CALL section_create(section, __LOCATION__, name="CONTACT", &
291 : description="Section defining the contact region of NEGF setup.", &
292 1462 : n_keywords=5, n_subsections=3, repeats=.TRUE.)
293 :
294 1462 : NULLIFY (keyword, print_key, subsection, subsection2)
295 :
296 : CALL create_atomlist_section(subsection, "BULK_REGION", &
297 1462 : "the bulk contact adjacent to the screening region.", .FALSE.)
298 1462 : CALL section_add_subsection(section, subsection)
299 : CALL create_atomlist_section(subsection2, "CELL", &
300 : "a single bulk contact unit cell. Bulk Hamiltonian will be contstructed "// &
301 : "using two such unit cells instead of performing k-point bulk calculation. "// &
302 1462 : "FORCE_EVAL_SECTION must be 0.", .TRUE.)
303 1462 : CALL section_add_subsection(subsection, subsection2)
304 1462 : CALL section_release(subsection2)
305 1462 : CALL section_release(subsection)
306 :
307 : CALL create_atomlist_section(subsection, "SCREENING_REGION", &
308 1462 : "the given contact adjacent to the scattering region.", .FALSE.)
309 1462 : CALL section_add_subsection(section, subsection)
310 1462 : CALL section_release(subsection)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_EVAL_SECTION", &
313 : description=" Index of the FORCE_EVAL section which will be used for bulk calculation.", &
314 1462 : n_var=1, type_of_var=integer_t, default_i_val=0)
315 1462 : CALL section_add_keyword(section, keyword)
316 1462 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="ELECTRIC_POTENTIAL", &
319 : description="External electrostatic potential applied to the given contact.", &
320 : n_var=1, type_of_var=real_t, unit_str="hartree", &
321 1462 : default_r_val=0.0_dp)
322 1462 : CALL section_add_keyword(section, keyword)
323 1462 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL", &
326 : description="Contact Fermi level at the given temperature."// &
327 : " If this keyword is not given explicitly, the Fermi level"// &
328 : " will be automatically computed prior the actual NEGF calculation.", &
329 : n_var=1, type_of_var=real_t, unit_str="hartree", &
330 1462 : default_r_val=0.0_dp)
331 1462 : CALL section_add_keyword(section, keyword)
332 1462 : CALL keyword_release(keyword)
333 :
334 : CALL keyword_create(keyword, __LOCATION__, name="REFINE_FERMI_LEVEL", &
335 : description="Compute the Fermi level using the value from the FERMI_LEVEL keyword"// &
336 : " as a starting point. By default the Fermi level is computed only"// &
337 : " when the keyword FERMI_LEVEL is not given explicitly.", &
338 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
339 1462 : CALL section_add_keyword(section, keyword)
340 1462 : CALL keyword_release(keyword)
341 :
342 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL_SHIFTED", &
343 : description="Used to shift the zero-energy level of an electrode to the common zero-energy level."// &
344 : " If this keyword is specified, the Fermi level,"// &
345 : " calculated by standard DFT or NEGF (using the REFINE_FERMI_LEVEL keyword),"// &
346 : " or previously specified using the FERMI_LEVEL keyword,"// &
347 : " is changed to this value. All diagonal elements of the Hamiltonian are shifted accordingly.", &
348 : n_var=1, type_of_var=real_t, unit_str="hartree", &
349 1462 : default_r_val=0.0_dp)
350 1462 : CALL section_add_keyword(section, keyword)
351 1462 : CALL keyword_release(keyword)
352 :
353 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
354 : description="Electronic temperature.", &
355 : n_var=1, type_of_var=real_t, unit_str="K", &
356 1462 : default_r_val=300.0_dp/kelvin)
357 1462 : CALL section_add_keyword(section, keyword)
358 1462 : CALL keyword_release(keyword)
359 :
360 : ! PRINT subsection
361 : CALL section_create(subsection, __LOCATION__, "PRINT", "Print properties for the given contact.", &
362 1462 : repeats=.FALSE.)
363 :
364 1462 : CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS)")
365 1462 : CALL section_add_subsection(subsection, print_key)
366 1462 : CALL section_release(print_key)
367 :
368 1462 : CALL section_add_subsection(section, subsection)
369 1462 : CALL section_release(subsection)
370 :
371 : ! RESTART subsection
372 : CALL section_create(subsection, __LOCATION__, "RESTART", &
373 1462 : "Controls reading and writing of the restart files for the specified contact.", repeats=.FALSE.)
374 :
375 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
376 : description=' Controls part of the filename for output. '// &
377 : ' Use filename to obtain projectname-filename. '// &
378 : ' Use ./filename to get filename.'// &
379 : ' A middle name (contact number, type of matrix, spin if 2 spins) and extension '// &
380 : ' are always added to the filename.', &
381 : usage="FILENAME ./filename ", &
382 1462 : default_lc_val="")
383 1462 : CALL section_add_keyword(subsection, keyword)
384 1462 : CALL keyword_release(keyword)
385 :
386 : CALL keyword_create(keyword, __LOCATION__, name="READ_WRITE_HS", &
387 : description="Requests reading of the electrode Hamiltonian and overlap matrices from a file."// &
388 : " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
389 : " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
390 : " projectname-Nn-H00, projectname-Nn-H01, projectname-Nn-S00, projectname-Nn-S01"// &
391 : " for restricted calculations with identical spin population, or"// &
392 : " projectname-Nn-H00-Ss, projectname-Nn-H01-Ss, projectname-Nn-S00-Ss, projectname-Nn-S01-Ss"// &
393 : " for unrestricted calculations with two spin components,"// &
394 : " where n is the number of the contact and s is the spin index."// &
395 : " Otherwise, projectname is modified. Note that the code does not distinguish"// &
396 : " between the files created by a separate electrode or the entire system.", &
397 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
398 1462 : CALL section_add_keyword(subsection, keyword)
399 1462 : CALL keyword_release(keyword)
400 :
401 1462 : CALL section_add_subsection(section, subsection)
402 1462 : CALL section_release(subsection)
403 :
404 1462 : END SUBROUTINE create_contact_section
405 :
406 : ! **************************************************************************************************
407 : !> \brief Create a scattering region section.
408 : !> \param section NEGF section
409 : !> \par History
410 : !> * 02.2026 created [Dmitry Ryndyk]
411 : ! **************************************************************************************************
412 1462 : SUBROUTINE create_scattering_region_section(section)
413 : TYPE(section_type), POINTER :: section
414 :
415 : TYPE(keyword_type), POINTER :: keyword
416 : TYPE(section_type), POINTER :: subsection
417 :
418 1462 : CPASSERT(.NOT. ASSOCIATED(section))
419 :
420 : CALL section_create(section, __LOCATION__, name="SCATTERING_REGION", &
421 : description="Section defining the scattering region of NEGF setup.", &
422 1462 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
423 :
424 1462 : NULLIFY (keyword, subsection)
425 :
426 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
427 : description="Specifies a list of atoms.", &
428 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
429 1462 : n_var=-1, type_of_var=integer_t)
430 1462 : CALL section_add_keyword(section, keyword)
431 1462 : CALL keyword_release(keyword)
432 :
433 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
434 : description="Specifies a list of named molecular fragments.", &
435 : usage="MOLNAME WAT MEOH", repeats=.TRUE., &
436 1462 : n_var=-1, type_of_var=char_t)
437 1462 : CALL section_add_keyword(section, keyword)
438 1462 : CALL keyword_release(keyword)
439 :
440 : ! RESTART subsection
441 : CALL section_create(subsection, __LOCATION__, "RESTART", &
442 : "Controls reading and writing of the initial restart files for the scattering region,"// &
443 1462 : " including the coupling to the electrodes.", repeats=.FALSE.)
444 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
445 : description=' Controls part of the filename. '// &
446 : ' Use filename to obtain projectname-filename. '// &
447 : ' Use ./filename to get filename.'// &
448 : ' A middle name (type of matrix, contact number for coupling matrices, spin if 2 spins)'// &
449 : ' and extension are always added to the filename.', &
450 : usage="FILENAME ./filename ", &
451 1462 : default_lc_val="")
452 1462 : CALL section_add_keyword(subsection, keyword)
453 1462 : CALL keyword_release(keyword)
454 : CALL keyword_create(keyword, __LOCATION__, name="READ_WRITE_HS", &
455 : description="Requests reading of the Hamiltonian and overlap matrices from a file."// &
456 : " For the scattering region, including the coupling to the electrodes."// &
457 : " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
458 : " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
459 : " projectname-H, projectname-H-Nn, projectname-S, projectname-S-Nn"// &
460 : " for restricted calculations with identical spin population, or"// &
461 : " projectname-H-Ss, projectname-H-Nn-Ss, projectname-S-Ss, projectname-S-Nn-Ss"// &
462 : " for unrestricted calculations with two spin components,"// &
463 : " where n is the number of the contact and s is the spin index."// &
464 : " Otherwise, projectname is modified.", &
465 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
466 1462 : CALL section_add_keyword(subsection, keyword)
467 1462 : CALL keyword_release(keyword)
468 1462 : CALL section_add_subsection(section, subsection)
469 1462 : CALL section_release(subsection)
470 :
471 1462 : END SUBROUTINE create_scattering_region_section
472 :
473 : ! **************************************************************************************************
474 : !> \brief Create an atomic list section.
475 : !> \param section NEGF section
476 : !> \param name name of the new section
477 : !> \param description section description
478 : !> \param repeats whether the section can be repeated
479 : !> \par History
480 : !> * 02.2017 created [Sergey Chulkov]
481 : ! **************************************************************************************************
482 4386 : SUBROUTINE create_atomlist_section(section, name, description, repeats)
483 : TYPE(section_type), POINTER :: section
484 : CHARACTER(len=*), INTENT(in) :: name, description
485 : LOGICAL, INTENT(in) :: repeats
486 :
487 : TYPE(keyword_type), POINTER :: keyword
488 :
489 0 : CPASSERT(.NOT. ASSOCIATED(section))
490 :
491 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(name)), &
492 : description="Atoms belonging to "//TRIM(ADJUSTL(description)), &
493 4386 : n_keywords=2, n_subsections=0, repeats=repeats)
494 :
495 4386 : NULLIFY (keyword)
496 :
497 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
498 : description="Specifies a list of atoms.", &
499 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
500 4386 : n_var=-1, type_of_var=integer_t)
501 4386 : CALL section_add_keyword(section, keyword)
502 4386 : CALL keyword_release(keyword)
503 :
504 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
505 : description="Specifies a list of named molecular fragments.", &
506 : usage="MOLNAME WAT MEOH", repeats=.TRUE., &
507 4386 : n_var=-1, type_of_var=char_t)
508 4386 : CALL section_add_keyword(section, keyword)
509 4386 : CALL keyword_release(keyword)
510 4386 : END SUBROUTINE create_atomlist_section
511 :
512 : ! **************************************************************************************************
513 : !> \brief Create the PROGRAM_RUN_INFO print section.
514 : !> \param section section to create
515 : !> \par History
516 : !> * 11.2020 created [Dmitry Ryndyk]
517 : ! **************************************************************************************************
518 1462 : SUBROUTINE create_print_program_run_info_section(section)
519 :
520 : TYPE(section_type), POINTER :: section
521 :
522 : TYPE(keyword_type), POINTER :: keyword
523 :
524 : CALL cp_print_key_section_create(section, __LOCATION__, "PROGRAM_RUN_INFO", &
525 : description="Controls the printing of basic information during the NEGF.", &
526 1462 : print_level=low_print_level, filename="__STD_OUT__")
527 1462 : NULLIFY (keyword)
528 :
529 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
530 : description="Level starting at which this property is printed", &
531 : usage="_SECTION_PARAMETERS_", &
532 : default_i_val=low_print_level, lone_keyword_i_val=low_print_level, &
533 : enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
534 : enum_i_vals=[silent_print_level - 1, debug_print_level + 1, &
535 : silent_print_level, low_print_level, &
536 1462 : medium_print_level, high_print_level, debug_print_level])
537 1462 : CALL section_add_keyword(section, keyword)
538 1462 : CALL keyword_release(keyword)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
541 : variants=["IOLEVEL"], &
542 : description="Determines the verbose level for this section "// &
543 : "additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// &
544 : "which switch on printing.", &
545 : usage="PRINT_LEVEL HIGH", &
546 : default_i_val=low_print_level, enum_c_vals= &
547 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
548 : enum_desc=s2a("No output", &
549 : "Little output", "Quite some output", "Lots of output", &
550 : "Everything is written out, useful for debugging purposes only"), &
551 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
552 2924 : high_print_level, debug_print_level])
553 1462 : CALL section_add_keyword(section, keyword)
554 1462 : CALL keyword_release(keyword)
555 :
556 1462 : END SUBROUTINE create_print_program_run_info_section
557 :
558 : ! **************************************************************************************************
559 : !> \brief Create the DOS/TRANSMISSION print section.
560 : !> \param section section to create
561 : !> \param name name of the new section
562 : !> \param description section description
563 : !> \par History
564 : !> * 11.2017 created [Sergey Chulkov]
565 : ! **************************************************************************************************
566 4386 : SUBROUTINE create_print_dos_section(section, name, description)
567 : TYPE(section_type), POINTER :: section
568 : CHARACTER(len=*), INTENT(in) :: name, description
569 :
570 : TYPE(keyword_type), POINTER :: keyword
571 :
572 : CALL cp_print_key_section_create(section, __LOCATION__, TRIM(ADJUSTL(name)), &
573 : description="Controls the printing of "//TRIM(ADJUSTL(description))//".", &
574 4386 : print_level=high_print_level, filename="__STD_OUT__")
575 4386 : NULLIFY (keyword)
576 :
577 : CALL keyword_create(keyword, __LOCATION__, name="FROM_ENERGY", &
578 : description="Energy point to start with.", &
579 : n_var=1, type_of_var=real_t, unit_str="hartree", &
580 4386 : default_r_val=-1.0_dp)
581 4386 : CALL section_add_keyword(section, keyword)
582 4386 : CALL keyword_release(keyword)
583 :
584 : CALL keyword_create(keyword, __LOCATION__, name="TILL_ENERGY", &
585 : description="Energy point to end with.", &
586 : n_var=1, type_of_var=real_t, unit_str="hartree", &
587 4386 : default_r_val=1.0_dp)
588 4386 : CALL section_add_keyword(section, keyword)
589 4386 : CALL keyword_release(keyword)
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="N_GRIDPOINTS", &
592 : description="Number of points to compute.", &
593 4386 : n_var=1, type_of_var=integer_t, default_i_val=201)
594 4386 : CALL section_add_keyword(section, keyword)
595 4386 : CALL keyword_release(keyword)
596 4386 : END SUBROUTINE create_print_dos_section
597 : END MODULE input_cp2k_negf
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