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input_cp2k_mp2.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief input section for MP2
10!> \par History
11!> 05.2011 created
12!> \author MDB
13! **************************************************************************************************
14MODULE input_cp2k_mp2
15 USE bibliography, ONLY: &
16 bates2013, delben2012, delben2013, delben2015, delben2015b, rybkin2016, wilhelm2016a, &
17 wilhelm2016b, wilhelm2017, wilhelm2018
18 USE cp_eri_mme_interface, ONLY: create_eri_mme_section
19 USE cp_output_handling, ONLY: add_last_numeric, &
20 cp_print_key_section_create, &
21 debug_print_level, &
22 high_print_level, &
23 low_print_level, &
24 medium_print_level, &
25 silent_print_level
26 USE cp_units, ONLY: cp_unit_to_cp2k
27 USE input_constants, ONLY: &
28 bse_fulldiag, bse_iterdiag, bse_tda, bse_abba, bse_both, &
29 bse_iter_both_cond, bse_iter_en_cond, bse_iter_res_cond, bse_singlet, &
30 bse_triplet, do_eri_gpw, do_eri_mme, do_eri_os, do_potential_coulomb, do_potential_id, &
31 do_potential_long, do_potential_mix_cl, do_potential_short, do_potential_truncated, &
32 do_potential_tshpsc, eri_default, gaussian, gw_no_print_exx, gw_pade_approx, gw_print_exx, &
33 gw_read_exx, gw_skip_for_regtest, gw_two_pole_model, kp_weights_w_auto, &
34 kp_weights_w_tailored, kp_weights_w_uniform, mp2_method_direct, mp2_method_gpw, &
35 mp2_method_none, numerical, ot_precond_full_all, ot_precond_full_kinetic, &
36 ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
37 ot_precond_s_inverse, ri_default, ri_rpa_g0w0_crossing_bisection, &
38 ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_z_shot, soc_lda, soc_none, soc_pbe, &
39 wfc_mm_style_gemm, wfc_mm_style_syrk, z_solver_cg, z_solver_pople, z_solver_richardson, &
40 z_solver_sd
41 USE input_cp2k_hfx, ONLY: create_hfx_section
42 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
43 USE input_keyword_types, ONLY: keyword_create, &
44 keyword_release, &
45 keyword_type
46 USE input_section_types, ONLY: section_add_keyword, &
47 section_add_subsection, &
48 section_create, &
49 section_release, &
50 section_type
51 USE input_val_types, ONLY: integer_t, &
52 real_t
53 USE kinds, ONLY: dp
54 USE string_utilities, ONLY: newline, &
55 s2a
56#include "./base/base_uses.f90"
57
58 IMPLICIT NONE
59 PRIVATE
60
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mp2'
62
63 PUBLIC :: create_mp2_section
64
65CONTAINS
66
67! **************************************************************************************************
68!> \brief creates the input section for the mp2 part
69!> \param section the section to create
70!> \author MDB
71! **************************************************************************************************
72 SUBROUTINE create_mp2_section(section)
73 TYPE(section_type), POINTER :: section
74
75 TYPE(keyword_type), POINTER :: keyword
76 TYPE(section_type), POINTER :: print_key, subsection
77
78 cpassert(.NOT. ASSOCIATED(section))
79 CALL section_create(section, __location__, name="WF_CORRELATION", &
80 description="Sets up the wavefunction-based correlation methods as MP2, "// &
81 "RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA). ", &
82 n_keywords=4, n_subsections=7, repeats=.true., &
83 citations=(/delben2012, delben2013, delben2015, delben2015b, rybkin2016, &
84 wilhelm2016a, wilhelm2016b, wilhelm2017, wilhelm2018/))
85
86 NULLIFY (keyword, subsection)
87
88 CALL keyword_create( &
89 keyword, __location__, &
90 name="MEMORY", &
91 description="Maximum allowed total memory usage during MP2 methods [MiB].", &
92 usage="MEMORY 1500 ", &
93 default_r_val=1.024e+3_dp)
94 CALL section_add_keyword(section, keyword)
95 CALL keyword_release(keyword)
96
97 CALL keyword_create( &
98 keyword, __location__, &
99 name="E_GAP", &
100 description="Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). "// &
101 "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
102 "In this way, differences of integration grids across different runs are removed as CP2K "// &
103 "does not include derivatives thereof.", &
104 usage="E_GAP 0.5", &
105 default_r_val=-1.0_dp)
106 CALL section_add_keyword(section, keyword)
107 CALL keyword_release(keyword)
108
109 CALL keyword_create( &
110 keyword, __location__, &
111 name="E_RANGE", &
112 description="Energy range (ratio of largest and smallest) energy difference "// &
113 "of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). "// &
114 "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
115 "In this way, differences of integration grids across different runs are removed as CP2K "// &
116 "does not include derivatives thereof.", &
117 usage="E_RANGE 10.0", &
118 default_r_val=-1.0_dp)
119 CALL section_add_keyword(section, keyword)
120 CALL keyword_release(keyword)
121
122 CALL keyword_create( &
123 keyword, __location__, &
124 name="SCALE_S", &
125 description="Scaling factor of the singlet energy component (opposite spin, OS) of the "// &
126 "MP2, RI-MP2 and SOS-MP2 correlation energy. ", &
127 usage="SCALE_S 1.0", &
128 default_r_val=1.0_dp)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create( &
133 keyword, __location__, &
134 name="SCALE_T", &
135 description="Scaling factor of the triplet energy component (same spin, SS) of the MP2 "// &
136 "and RI-MP2 correlation energy.", &
137 usage="SCALE_T 1.0", &
138 default_r_val=1.0_dp)
139 CALL section_add_keyword(section, keyword)
140 CALL keyword_release(keyword)
141
142 CALL keyword_create( &
143 keyword, __location__, &
144 name="GROUP_SIZE", &
145 variants=(/"NUMBER_PROC"/), &
146 description="Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// &
147 "The group size must be a divisor of the total number of MPI ranks. "// &
148 "A smaller group size (for example the number of MPI ranks per node) "// &
149 "accelerates the computation of integrals but a too large group size increases communication costs. "// &
150 "A too small group size may lead to out of memory.", &
151 usage="GROUP_SIZE 2", &
152 default_i_val=1)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 NULLIFY (subsection)
157 CALL create_mp2_details_section(subsection)
158 CALL section_add_subsection(section, subsection)
159 CALL section_release(subsection)
160
161 CALL create_ri_mp2(subsection)
162 CALL section_add_subsection(section, subsection)
163 CALL section_release(subsection)
164
165 CALL create_ri_rpa(subsection)
166 CALL section_add_subsection(section, subsection)
167 CALL section_release(subsection)
168
169 CALL create_ri_laplace(subsection)
170 CALL section_add_subsection(section, subsection)
171 CALL section_release(subsection)
172
173 ! here we generate an imag. time subsection to use with RPA or Laplace-SOS-MP2
174 CALL create_low_scaling(subsection)
175 CALL section_add_subsection(section, subsection)
176 CALL section_release(subsection)
177
178 CALL create_ri_section(subsection)
179 CALL section_add_subsection(section, subsection)
180 CALL section_release(subsection)
181
182 CALL create_integrals_section(subsection)
183 CALL section_add_subsection(section, subsection)
184 CALL section_release(subsection)
185
186 CALL create_canonical_gradients(subsection)
187 CALL section_add_subsection(section, subsection)
188 CALL section_release(subsection)
189
190 NULLIFY (print_key)
191 CALL cp_print_key_section_create(print_key, __location__, "PRINT", &
192 description="Controls the printing basic info about WFC methods", &
193 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
194 CALL section_add_subsection(section, print_key)
195 CALL section_release(print_key)
196
197 END SUBROUTINE create_mp2_section
198
199! **************************************************************************************************
200!> \brief ...
201!> \param section ...
202! **************************************************************************************************
203 SUBROUTINE create_mp2_details_section(section)
204 TYPE(section_type), POINTER :: section
205
206 TYPE(keyword_type), POINTER :: keyword
207
208 cpassert(.NOT. ASSOCIATED(section))
209 CALL section_create(section, __location__, name="MP2", &
210 description="Parameters influencing MP2 (non-RI).", &
211 n_keywords=3, n_subsections=0, repeats=.false.)
212
213 NULLIFY (keyword)
214 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
215 description="Activates MP2 calculations.", &
216 usage="&MP2 .TRUE.", &
217 default_l_val=.false., lone_keyword_l_val=.true.)
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 CALL keyword_create( &
222 keyword, __location__, &
223 name="METHOD", &
224 citations=(/delben2012, delben2013/), &
225 description="Method that is used to compute the MP2 energy.", &
226 usage="METHOD MP2_GPW", &
227 enum_c_vals=s2a("NONE", "DIRECT_CANONICAL", "MP2_GPW"), &
228 enum_i_vals=(/mp2_method_none, mp2_method_direct, mp2_method_gpw/), &
229 enum_desc=s2a("Skip MP2 calculation.", &
230 "Use the direct mp2 canonical approach.", &
231 "Use the GPW approach to MP2."), &
232 default_i_val=mp2_method_direct)
233 CALL section_add_keyword(section, keyword)
234 CALL keyword_release(keyword)
235
236 CALL keyword_create( &
237 keyword, __location__, &
238 name="BIG_SEND", &
239 description="Influencing the direct canonical MP2 method: Send big "// &
240 "messages between processes (useful for >48 processors).", &
241 usage="BIG_SEND", &
242 default_l_val=.true., &
243 lone_keyword_l_val=.true.)
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246
247 END SUBROUTINE create_mp2_details_section
248
249! **************************************************************************************************
250!> \brief ...
251!> \param section ...
252! **************************************************************************************************
253 SUBROUTINE create_ri_mp2(section)
254 TYPE(section_type), POINTER :: section
255
256 TYPE(keyword_type), POINTER :: keyword
257
258 cpassert(.NOT. ASSOCIATED(section))
259 CALL section_create(section, __location__, name="RI_MP2", &
260 description="Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", &
261 n_keywords=3, n_subsections=1, repeats=.false., &
262 citations=(/delben2013/))
263
264 NULLIFY (keyword)
265 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
266 description="Putting the &RI_MP2 section activates RI-MP2 calculation.", &
267 usage="&RI_MP2 .TRUE.", &
268 default_l_val=.false., lone_keyword_l_val=.true.)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, name="BLOCK_SIZE", &
273 variants=(/"MESSAGE_SIZE"/), &
274 description="Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// &
275 "reduces communication but requires more memory. The default (-1) is automatic.", &
276 usage="BLOCK_SIZE 2", &
277 default_i_val=-1)
278 CALL section_add_keyword(section, keyword)
279 CALL keyword_release(keyword)
280
281 CALL keyword_create(keyword, __location__, name="NUMBER_INTEGRATION_GROUPS", &
282 description="Sets the number of integration groups of the communication scheme in RI-MP2. "// &
283 "Integrals will be replicated such that each integration group has all integrals available. "// &
284 "Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION "// &
285 "section. Smaller groups reduce the communication costs but increase the memory developments. "// &
286 "If the provided value is non-positive or not a divisor of the number of subgroups, "// &
287 "the number of integration groups is determined automatically (default).", &
288 usage="NUMBER_INTEGRATION_GROUPS 2", &
289 default_i_val=-1)
290 CALL section_add_keyword(section, keyword)
291 CALL keyword_release(keyword)
292
293 CALL keyword_create( &
294 keyword, __location__, &
295 name="PRINT_DGEMM_INFO", &
296 description="Print details about all DGEMM calls.", &
297 lone_keyword_l_val=.true., &
298 default_l_val=.false.)
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 END SUBROUTINE create_ri_mp2
303
304! **************************************************************************************************
305!> \brief ...
306!> \param section ...
307! **************************************************************************************************
308 SUBROUTINE create_opt_ri_basis(section)
309 TYPE(section_type), POINTER :: section
310
311 TYPE(keyword_type), POINTER :: keyword
312
313 cpassert(.NOT. ASSOCIATED(section))
314 CALL section_create(section, __location__, name="OPT_RI_BASIS", &
315 description="Parameters influencing the optimization of the RI MP2 basis. "// &
316 "Only exponents of non-contracted auxiliary basis can be optimized. "// &
317 "An initial RI auxiliary basis has to be specified.", &
318 n_keywords=6, n_subsections=0, repeats=.false., &
319 citations=(/delben2013/))
320 NULLIFY (keyword)
321 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
322 description="Putting the &OPT_RI_BASIS section activates optimization of RI basis.", &
323 usage="&OPT_RI_BASIS .TRUE.", &
324 default_l_val=.false., lone_keyword_l_val=.true.)
325 CALL section_add_keyword(section, keyword)
326 CALL keyword_release(keyword)
327
328 CALL keyword_create(keyword, __location__, name="DELTA_I_REL", &
329 variants=(/"DI_REL"/), &
330 description="Target accuracy in the relative deviation of the amplitudes calculated with "// &
331 "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", &
332 usage="DELTA_I_REL 1.0E-6_dp", &
333 default_r_val=1.0e-6_dp)
334 CALL section_add_keyword(section, keyword)
335 CALL keyword_release(keyword)
336
337 CALL keyword_create(keyword, __location__, name="DELTA_RI", &
338 variants=(/"DRI"/), &
339 description="Target accuracy in the absolute difference between the RI-MP2 "// &
340 "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", &
341 usage="DELTA_RI 1.0E-6_dp", &
342 default_r_val=5.0e-6_dp)
343 CALL section_add_keyword(section, keyword)
344 CALL keyword_release(keyword)
345
346 CALL keyword_create(keyword, __location__, name="EPS_DERIV", &
347 variants=(/"EPS_NUM_DERIV"/), &
348 description="The derivatives of the MP2 energy with respect to the "// &
349 "exponents of the basis are calculated numerically. "// &
350 "The change in the exponent a_i employed for the numerical evaluation "// &
351 "is defined as h_i=EPS_DERIV*a_i.", &
352 usage="EPS_DERIV 1.0E-3_dp", &
353 default_r_val=1.0e-3_dp)
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
358 variants=(/"MAX_NUM_ITER"/), &
359 description="Specifies the maximum number of steps in the RI basis optimization.", &
360 usage="MAX_ITER 100", &
361 default_i_val=50)
362 CALL section_add_keyword(section, keyword)
363 CALL keyword_release(keyword)
364
365 CALL keyword_create(keyword, __location__, name="NUM_FUNC", &
366 description="Specifies the number of function, for each angular momentum (s, p, d ...), "// &
367 "employed in the automatically generated initial guess. "// &
368 "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", &
369 usage="NUM_FUNC {number of s func.} {number of p func.} ...", &
370 n_var=-1, default_i_vals=(/-1/), type_of_var=integer_t)
371 CALL section_add_keyword(section, keyword)
372 CALL keyword_release(keyword)
373
374 CALL keyword_create(keyword, __location__, name="BASIS_SIZE", &
375 description="Specifies the size of the auxiliary basis set automatically "// &
376 "generated as initial guess. This will be effective only if RI_AUX_BASIS_SET "// &
377 "in the KIND section and NUM_FUNC are not specified.", &
378 usage="BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", &
379 enum_c_vals=s2a("MEDIUM", "LARGE", "VERY_LARGE"), &
380 enum_i_vals=(/0, 1, 2/), &
381 default_i_val=0)
382 CALL section_add_keyword(section, keyword)
383 CALL keyword_release(keyword)
384
385 END SUBROUTINE create_opt_ri_basis
386
387! **************************************************************************************************
388!> \brief ...
389!> \param section ...
390! **************************************************************************************************
391 SUBROUTINE create_ri_laplace(section)
392 TYPE(section_type), POINTER :: section
393
394 TYPE(keyword_type), POINTER :: keyword
395
396 cpassert(.NOT. ASSOCIATED(section))
397 CALL section_create(section, __location__, name="RI_SOS_MP2", &
398 description="Parameters influencing the RI-SOS-MP2-Laplace method", &
399 n_keywords=3, n_subsections=1, repeats=.false., &
400 citations=(/delben2013/))
401
402 NULLIFY (keyword)
403 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
404 description="Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.", &
405 usage="&RI_SOS_MP2 .TRUE.", &
406 default_l_val=.false., lone_keyword_l_val=.true.)
407 CALL section_add_keyword(section, keyword)
408 CALL keyword_release(keyword)
409
410 CALL keyword_create( &
411 keyword, __location__, name="QUADRATURE_POINTS", &
412 variants=(/"LAPLACE_NUM_QUAD_POINTS"/), &
413 description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
414 usage="QUADRATURE_POINTS 6", &
415 default_i_val=5)
416 CALL section_add_keyword(section, keyword)
417 CALL keyword_release(keyword)
418
419 CALL keyword_create( &
420 keyword, __location__, name="NUM_INTEG_GROUPS", &
421 description="Number of groups for the integration in the Laplace method. Each groups processes "// &
422 "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
423 "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", &
424 usage="SIZE_INTEG_GROUP 2", &
425 default_i_val=-1)
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 END SUBROUTINE create_ri_laplace
430
431! **************************************************************************************************
432!> \brief ...
433!> \param section ...
434! **************************************************************************************************
435 SUBROUTINE create_canonical_gradients(section)
436 TYPE(section_type), POINTER :: section
437
438 TYPE(keyword_type), POINTER :: keyword
439 TYPE(section_type), POINTER :: subsection
440
441 cpassert(.NOT. ASSOCIATED(section))
442 CALL section_create(section, __location__, name="CANONICAL_GRADIENTS", &
443 description="Parameters influencing gradient calculations of canonical RI methods. "// &
444 "Ignored if the IM_TIME section is set.", &
445 n_keywords=3, n_subsections=1, repeats=.false.)
446
447 NULLIFY (subsection, keyword)
448 CALL create_cphf(subsection)
449 CALL section_add_subsection(section, subsection)
450 CALL section_release(subsection)
451
452 CALL keyword_create(keyword, __location__, name="EPS_CANONICAL", &
453 description="Threshold under which a given ij or ab pair is considered to be degenerate and "// &
454 "its contribution to the density matrix is calculated directly. "// &
455 "Ignored in case of energy-only calculation.", &
456 usage="EPS_CANONICAL 1.0E-8", type_of_var=real_t, &
457 default_r_val=1.0e-7_dp)
458 CALL section_add_keyword(section, keyword)
459 CALL keyword_release(keyword)
460
461 CALL keyword_create( &
462 keyword, __location__, &
463 name="FREE_HFX_BUFFER", &
464 description="Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. "// &
465 "This will be effective only for gradients calculations, since for the energy only "// &
466 "case, the buffers are released by default. (Right now debugging only).", &
467 usage="FREE_HFX_BUFFER", &
468 default_l_val=.true., &
469 lone_keyword_l_val=.true.)
470 CALL section_add_keyword(section, keyword)
471 CALL keyword_release(keyword)
472
473 CALL keyword_create( &
474 keyword, __location__, &
475 name="USE_OLD_GRADIENT_CODE", &
476 description="Use the original RI-MP2 gradient code.", &
477 usage="USE_OLD_GRADIENT_CODE T", &
478 lone_keyword_l_val=.true., &
479 default_l_val=.true.)
480 CALL section_add_keyword(section, keyword)
481 CALL keyword_release(keyword)
482
483 CALL keyword_create( &
484 keyword, __location__, &
485 name="DOT_PRODUCT_BLKSIZE", &
486 description="Dot products for the calculation of the RPA/SOS-MP2 density matrices "// &
487 "are calculated in batches of the size given by this keyword. Larger block sizes "// &
488 "improve the performance but reduce the numerical accuracy. Recommended block sizes are multiples of the number of "// &
489 "doubles per cache line (usually 8). Ignored with MP2 gradients. Set it to -1 to prevent blocking.", &
490 default_i_val=-1)
491 CALL section_add_keyword(section, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create( &
495 keyword, __location__, &
496 name="MAX_PARALLEL_COMM", &
497 description="Sets the maximum number of parallel communication steps of the non-blocking communication scheme. "// &
498 "The number of channels is determined from the available memory. If set to a value smaller than one, "// &
499 "CP2K will use all memory for communication. A value of one enforces the blocking communication scheme "// &
500 "increasing the communication costs.", &
501 default_i_val=2)
502 CALL section_add_keyword(section, keyword)
503 CALL keyword_release(keyword)
504
505 END SUBROUTINE create_canonical_gradients
506
507! **************************************************************************************************
508!> \brief ...
509!> \param section ...
510! **************************************************************************************************
511 SUBROUTINE create_ri_rpa(section)
512 TYPE(section_type), POINTER :: section
513
514 TYPE(keyword_type), POINTER :: keyword
515 TYPE(section_type), POINTER :: subsection
516
517 cpassert(.NOT. ASSOCIATED(section))
518 CALL section_create(section, __location__, name="RI_RPA", &
519 description="Parameters influencing RI-RPA and GW.", &
520 n_keywords=8, n_subsections=4, repeats=.false., &
521 citations=(/delben2013, delben2015/))
522
523 NULLIFY (keyword, subsection)
524 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
525 description="Putting the &RI_RPA section activates RI-RPA calculation.", &
526 usage="&RI_RPA .TRUE.", &
527 default_l_val=.false., lone_keyword_l_val=.true.)
528 CALL section_add_keyword(section, keyword)
529 CALL keyword_release(keyword)
530
531 CALL keyword_create(keyword, __location__, name="QUADRATURE_POINTS", &
532 variants=(/"RPA_NUM_QUAD_POINTS"/), &
533 description="Number of quadrature points for the numerical integration in the RI-RPA method.", &
534 usage="QUADRATURE_POINTS 60", &
535 default_i_val=40)
536 CALL section_add_keyword(section, keyword)
537 CALL keyword_release(keyword)
538
539 CALL keyword_create(keyword, __location__, name="NUM_INTEG_GROUPS", &
540 description="Number of groups for the integration in the Laplace method. Each groups processes "// &
541 "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
542 "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// &
543 "The default (-1) is automatic.", &
544 usage="SIZE_INTEG_GROUP 2", &
545 default_i_val=-1)
546 CALL section_add_keyword(section, keyword)
547 CALL keyword_release(keyword)
548
549 CALL keyword_create(keyword, __location__, &
550 name="MM_STYLE", &
551 description="Matrix multiplication style for the Q matrix.", &
552 usage="MM_STYLE GEMM", &
553 enum_c_vals=s2a("GEMM", "SYRK"), &
554 enum_i_vals=(/wfc_mm_style_gemm, wfc_mm_style_syrk/), &
555 enum_desc=s2a("Use pdgemm: more flops, maybe faster.", &
556 "Use pdysrk: fewer flops, maybe slower."), &
557 default_i_val=wfc_mm_style_gemm)
558 CALL section_add_keyword(section, keyword)
559 CALL keyword_release(keyword)
560
561 CALL keyword_create( &
562 keyword, __location__, &
563 name="MINIMAX_QUADRATURE", &
564 variants=(/"MINIMAX"/), &
565 description="Use the Minimax quadrature scheme for performing the numerical integration. "// &
566 "Maximum number of quadrature point limited to 20.", &
567 usage="MINIMAX_QUADRATURE", &
568 default_l_val=.false., &
569 lone_keyword_l_val=.true.)
570 CALL section_add_keyword(section, keyword)
571 CALL keyword_release(keyword)
572
573 CALL keyword_create( &
574 keyword, __location__, &
575 name="RI_AXK", &
576 variants=(/"AXK"/), &
577 description="Decide whether to perform an RPA-AXK calculation.", &
578 usage="RI_AXK", &
579 default_l_val=.false., &
580 lone_keyword_l_val=.true.)
581 CALL section_add_keyword(section, keyword)
582 CALL keyword_release(keyword)
583
584 CALL keyword_create( &
585 keyword, __location__, &
586 name="RSE", &
587 variants=(/"SE"/), &
588 description="Decide whether to add singles correction.", &
589 usage="RI_AXK", &
590 default_l_val=.false., &
591 lone_keyword_l_val=.true.)
592 CALL section_add_keyword(section, keyword)
593 CALL keyword_release(keyword)
594
595 CALL keyword_create( &
596 keyword, __location__, &
597 name="ADMM", &
598 description="Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. "// &
599 "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
600 "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
601 "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. "// &
602 "If it is a GW bandgap calculations, RI_SIGMA_X can also be used. ", &
603 usage="ADMM", &
604 default_l_val=.false., &
605 lone_keyword_l_val=.true.)
606 CALL section_add_keyword(section, keyword)
607 CALL keyword_release(keyword)
608
609 CALL keyword_create( &
610 keyword, __location__, &
611 name="SCALE_RPA", &
612 description="Scales RPA energy contributions (RPA, AXK).", &
613 usage="SCALE_RPA 1.0", &
614 default_r_val=1.0_dp)
615 CALL section_add_keyword(section, keyword)
616 CALL keyword_release(keyword)
617
618 CALL keyword_create( &
619 keyword, __location__, &
620 name="PRINT_DGEMM_INFO", &
621 description="Print details about all DGEMM calls.", &
622 lone_keyword_l_val=.true., &
623 default_l_val=.false.)
624 CALL section_add_keyword(section, keyword)
625 CALL keyword_release(keyword)
626
627 ! here we generate a hfx subsection to use in the case EXX has to be computed after RPA
628 CALL create_hfx_section(subsection)
629 CALL section_add_subsection(section, subsection)
630 CALL section_release(subsection)
631
632 ! here we generate a G0W0 subsection to use if G0W0 is desired
633 CALL create_ri_g0w0(subsection)
634 CALL section_add_subsection(section, subsection)
635 CALL section_release(subsection)
636
637 ! here we generate a RI_AXK subsection
638 CALL create_ri_axk(subsection)
639 CALL section_add_subsection(section, subsection)
640 CALL section_release(subsection)
641
642 END SUBROUTINE create_ri_rpa
643
644! **************************************************************************************************
645!> \brief ...
646!> \param section ...
647! **************************************************************************************************
648 SUBROUTINE create_ri_axk(section)
649 TYPE(section_type), POINTER :: section
650
651 !TYPE(section_type), POINTER :: subsection
652
653 cpassert(.NOT. ASSOCIATED(section))
654 CALL section_create(section, __location__, name="RI_AXK", &
655 description="Parameters influencing the RI-RPA-AXK method", &
656 n_keywords=0, n_subsections=0, repeats=.false., &
657 citations=(/bates2013/))
658
659 !NULLIFY (keyword, subsection)
660
661 END SUBROUTINE create_ri_axk
662
663! **************************************************************************************************
664!> \brief ...
665!> \param section ...
666! **************************************************************************************************
667 SUBROUTINE create_ri_g0w0(section)
668 TYPE(section_type), POINTER :: section
669
670 TYPE(keyword_type), POINTER :: keyword
671 TYPE(section_type), POINTER :: subsection
672
673 cpassert(.NOT. ASSOCIATED(section))
674 CALL section_create(section, __location__, name="GW", &
675 description="Parameters influencing the RI-G0W0 method", &
676 n_keywords=24, n_subsections=1, repeats=.false.)
677
678 NULLIFY (keyword, subsection)
679
680 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
681 description="Activates GW calculations.", &
682 usage="&GW .TRUE.", &
683 default_l_val=.false., lone_keyword_l_val=.true.)
684 CALL section_add_keyword(section, keyword)
685 CALL keyword_release(keyword)
686
687 CALL keyword_create(keyword, __location__, name="CORR_MOS_OCC", &
688 variants=(/"CORR_OCC"/), &
689 description="Number of occupied MOs whose energies are corrected by RI-G0W0. "// &
690 "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
691 "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
692 "storage of RI-G0W0 increase linearly with this number. In case you "// &
693 "want to correct all occ. MOs, insert either a negative number or "// &
694 "a number larger than the number of occ. MOs.", &
695 usage="CORR_OCC 3", &
696 default_i_val=10)
697 CALL section_add_keyword(section, keyword)
698 CALL keyword_release(keyword)
699
700 CALL keyword_create(keyword, __location__, name="CORR_MOS_VIRT", &
701 variants=(/"CORR_VIRT"/), &
702 description="Number of virtual MOs whose energies are corrected by RI-G0W0. "// &
703 "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
704 "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
705 "storage of RI-G0W0 increase linearly with this number. In case you "// &
706 "want to correct all virt. MOs, insert either a negative number or "// &
707 "a number larger than the number of virt. MOs.", &
708 usage="CORR_VIRT 3", &
709 default_i_val=10)
710 CALL section_add_keyword(section, keyword)
711 CALL keyword_release(keyword)
712
713 CALL keyword_create(keyword, __location__, name="NUMB_POLES", &
714 description="Number of poles for the fitting. Usually, two poles are sufficient. ", &
715 usage="NUMB_POLES 2", &
716 default_i_val=2)
717 CALL section_add_keyword(section, keyword)
718 CALL keyword_release(keyword)
719
720 CALL keyword_create(keyword, __location__, name="OMEGA_MAX_FIT", &
721 description="Determines fitting range for the self-energy on the imaginary axis: "// &
722 "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
723 "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
724 usage="OMEGA_MAX_FIT 0.5", &
725 default_r_val=0.734996_dp)
726 CALL section_add_keyword(section, keyword)
727 CALL keyword_release(keyword)
728
729 CALL keyword_create(keyword, __location__, name="CROSSING_SEARCH", &
730 description="Determines, how the self_energy is evaluated on the real axis.", &
731 usage="CROSSING_SEARCH Z_SHOT", &
732 enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), &
733 enum_i_vals=(/ri_rpa_g0w0_crossing_z_shot, &
734 ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection/), &
735 enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
736 "Make a Newton-Raphson fix point iteration.", &
737 "Make a bisection fix point iteration."), &
738 default_i_val=ri_rpa_g0w0_crossing_newton)
739 CALL section_add_keyword(section, keyword)
740 CALL keyword_release(keyword)
741
742 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL_OFFSET", &
743 description="Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
744 "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
745 "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
746 "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
747 "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
748 usage="FERMI_LEVEL_OFFSET 1.0E-2", &
749 default_r_val=2.0e-2_dp)
750 CALL section_add_keyword(section, keyword)
751 CALL keyword_release(keyword)
752
753 CALL keyword_create(keyword, __location__, name="EV_GW_ITER", &
754 description="Maximum number of iterations for eigenvalue self-consistency cycle. The "// &
755 "computational effort of GW scales linearly with this number. ", &
756 usage="EV_GW_ITER 3", &
757 default_i_val=1)
758 CALL section_add_keyword(section, keyword)
759 CALL keyword_release(keyword)
760
761 CALL keyword_create(keyword, __location__, name="SC_GW0_ITER", &
762 description="Maximum number of iterations for GW0 self-consistency cycle. The "// &
763 "computational effort of GW is not much affected by the number of scGW0 cycles. ", &
764 usage="SC_GW0_ITER 3", &
765 default_i_val=1)
766 CALL section_add_keyword(section, keyword)
767 CALL keyword_release(keyword)
768
769 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
770 description="Target accuracy for the eigenvalue self-consistency. "// &
771 "If the G0W0 HOMO-LUMO gap differs by less than the "// &
772 "target accuracy during the iteration, the eigenvalue "// &
773 "self-consistency cycle stops. Unit: Hartree.", &
774 usage="EPS_EV_SC_ITER 0.00005", &
775 default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), &
776 unit_str="eV")
777
778 CALL section_add_keyword(section, keyword)
779 CALL keyword_release(keyword)
780
781 CALL keyword_create(keyword, __location__, name="PRINT_EXX", &
782 description="Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
783 "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
784 "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
785 "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
786 "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
787 "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
788 "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
789 "rank for large systems to prevent out of memory. "// &
790 "Such a high number of OMP threads would slow down the GW calculation "// &
791 "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
792 "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
793 "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
794 usage="PRINT_EXX TRUE", &
795 enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), &
796 enum_i_vals=(/gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest/), &
797 enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
798 "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
799 "the writing has been successful", &
800 "FALSE is needed if you want to do nothing here.", &
801 "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
802 "You have to provide an output file including the exact exchange. This file "// &
803 "has to be named 'exx.dat'.", &
804 "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
805 "self-energy is computed."), &
806 default_i_val=gw_no_print_exx)
807 CALL section_add_keyword(section, keyword)
808 CALL keyword_release(keyword)
809
810 CALL keyword_create(keyword, __location__, name="PRINT_SELF_ENERGY", &
811 description="If true, print the self-energy for all levels for real energy "// &
812 "together with the straight line to see the quasiparticle energy as intersection. "// &
813 "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", &
814 usage="SELF_ENERGY", &
815 default_l_val=.false., &
816 lone_keyword_l_val=.true.)
817 CALL section_add_keyword(section, keyword)
818 CALL keyword_release(keyword)
819
820 CALL keyword_create(keyword, __location__, name="RI_SIGMA_X", &
821 description="If true, the exchange self-energy is calculated approximatively with RI. "// &
822 "If false, the Hartree-Fock implementation in CP2K is used.", &
823 usage="RI_SIGMA_X", &
824 default_l_val=.true., &
825 lone_keyword_l_val=.true.)
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="IC_CORR_LIST", &
830 description="List of image charge correction from a previous calculation to be applied in G0W0 "// &
831 "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
832 "occupied MOs. The start corresponds to the first corrected GW level.", &
833 usage="IC_CORR_LIST <REAL> ... <REAL>", &
834 default_r_vals=(/-1.0_dp/), &
835 type_of_var=real_t, n_var=-1, unit_str="eV")
836 CALL section_add_keyword(section, keyword)
837 CALL keyword_release(keyword)
838
839 CALL keyword_create(keyword, __location__, name="IC_CORR_LIST_BETA", &
840 description="IC_CORR_LIST for beta spins in case of open shell calculation.", &
841 usage="IC_CORR_LIST_BETA <REAL> ... <REAL>", &
842 default_r_vals=(/-1.0_dp/), &
843 type_of_var=real_t, n_var=-1, unit_str="eV")
844 CALL section_add_keyword(section, keyword)
845 CALL keyword_release(keyword)
846
847 CALL keyword_create(keyword, __location__, name="PERIODIC_CORRECTION", &
848 description="If true, the periodic correction scheme is used employing k-points. "// &
849 "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
850 "more accurate than the periodic correction.", &
851 usage="PERIODIC_CORRECTION", &
852 default_l_val=.false., &
853 lone_keyword_l_val=.true.)
854 CALL section_add_keyword(section, keyword)
855 CALL keyword_release(keyword)
856
857 CALL keyword_create(keyword, __location__, name="IMAGE_CHARGE_MODEL", &
858 variants=(/"IC"/), &
859 description="If true, an image charge model is applied to mimic the renormalization of "// &
860 "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
861 "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
862 "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
863 "the normal atoms have to be used.", &
864 usage="IC TRUE", &
865 default_l_val=.false., &
866 lone_keyword_l_val=.true.)
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 CALL keyword_create(keyword, __location__, name="ANALYTIC_CONTINUATION", &
871 description="Defines which type of analytic continuation for the self energy is used", &
872 usage="ANALYTIC_CONTINUATION", &
873 enum_c_vals=s2a("TWO_POLE", "PADE"), &
874 enum_i_vals=(/gw_two_pole_model, gw_pade_approx/), &
875 enum_desc=s2a("Use 'two-pole' model.", &
876 "Use Pade approximation."), &
877 default_i_val=gw_pade_approx)
878 CALL section_add_keyword(section, keyword)
879 CALL keyword_release(keyword)
880
881 CALL keyword_create(keyword, __location__, name="NPARAM_PADE", &
882 description="Number of parameters for the Pade approximation "// &
883 "when using the latter for the analytic continuation of the "// &
884 "self energy. 16 parameters (corresponding to 8 poles) are "// &
885 "are recommended.", &
886 usage="NPARAM_PADE 16", &
887 default_i_val=16)
888 CALL section_add_keyword(section, keyword)
889 CALL keyword_release(keyword)
890
891 CALL keyword_create(keyword, __location__, name="GAMMA_ONLY_SIGMA", &
892 variants=(/"GAMMA"/), &
893 description="If true, the correlation self-energy is only computed at the Gamma point. "// &
894 "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
895 usage="GAMMA TRUE", &
896 default_l_val=.false., &
897 lone_keyword_l_val=.true.)
898 CALL section_add_keyword(section, keyword)
899 CALL keyword_release(keyword)
900
901 CALL keyword_create(keyword, __location__, name="UPDATE_XC_ENERGY", &
902 description="If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
903 "is corrected using exact exchange and the RPA correlation energy.", &
904 usage="UPDATE_XC_ENERGY", &
905 default_l_val=.false., &
906 lone_keyword_l_val=.true.)
907 CALL section_add_keyword(section, keyword)
908 CALL keyword_release(keyword)
909
910 CALL keyword_create(keyword, __location__, name="KPOINTS_SELF_ENERGY", &
911 description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
912 "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
913 "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
914 usage="KPOINTS nx ny nz", repeats=.true., &
915 n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
916 CALL section_add_keyword(section, keyword)
917 CALL keyword_release(keyword)
918
919 CALL keyword_create(keyword, __location__, name="REGULARIZATION_MINIMAX", &
920 description="Tikhonov regularization for computing weights of the Fourier transform "// &
921 "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
922 "grids with 20 or more points and a small range.", &
923 usage="REGULARIZATION_MINIMAX 1.0E-6", &
924 default_r_val=0.0_dp)
925 CALL section_add_keyword(section, keyword)
926 CALL keyword_release(keyword)
927
928 CALL keyword_create(keyword, __location__, name="SOC", &
929 description="Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
930 "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
931 "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
932 "parameters in Table I.", &
933 usage="SOC", &
934 enum_c_vals=s2a("NONE", "LDA", "PBE"), &
935 enum_i_vals=(/soc_none, soc_lda, soc_pbe/), &
936 enum_desc=s2a("No SOC.", &
937 "Use parameters from LDA (PADE) pseudopotential.", &
938 "Use parameters from PBE pseudopotential."), &
939 default_i_val=soc_none)
940 CALL section_add_keyword(section, keyword)
941 CALL keyword_release(keyword)
942
943 CALL keyword_create(keyword, __location__, name="SOC_ENERGY_WINDOW", &
944 description="For perturbative SOC calculation, only "// &
945 "take frontier levels in an energy window "// &
946 "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
947 "into account for the diagonalization of H^GW,SOC.", &
948 usage="SOC_ENERGY_WINDOW 20.0_eV", &
949 default_r_val=cp_unit_to_cp2k(value=50.0_dp, unit_str="eV"), &
950 unit_str="eV")
951 CALL section_add_keyword(section, keyword)
952 CALL keyword_release(keyword)
953
954 ! here we generate a subsection for the periodic GW correction
955 CALL create_periodic_gw_correction_section(subsection)
956 CALL section_add_subsection(section, subsection)
957 CALL section_release(subsection)
958
959 ! here we generate a subsection for Bethe-Salpeter
960 CALL create_bse_section(subsection)
961 CALL section_add_subsection(section, subsection)
962 CALL section_release(subsection)
963
964 ! here we generate a subsection for image charge calculations
965 CALL create_ic_section(subsection)
966 CALL section_add_subsection(section, subsection)
967 CALL section_release(subsection)
968
969 ! here we generate a subsection for calculating the GW band structures
970 CALL create_kpoint_set_section(subsection)
971 CALL section_add_subsection(section, subsection)
972 CALL section_release(subsection)
973
974 ! here we generate a subsection for additional printing
975 CALL create_print_section(subsection)
976 CALL section_add_subsection(section, subsection)
977 CALL section_release(subsection)
978
979 END SUBROUTINE create_ri_g0w0
980
981! **************************************************************************************************
982!> \brief ...
983!> \param section ...
984! **************************************************************************************************
985 SUBROUTINE create_print_section(section)
986 TYPE(section_type), POINTER :: section
987
988 TYPE(keyword_type), POINTER :: keyword
989 TYPE(section_type), POINTER :: gw_dos_section, print_key
990
991 cpassert(.NOT. ASSOCIATED(section))
992 NULLIFY (print_key, keyword)
993 NULLIFY (gw_dos_section, keyword)
994 CALL section_create(section, __location__, name="PRINT", &
995 description="Section of possible print options specific for the GW code.", &
996 n_keywords=0, n_subsections=2, repeats=.false.)
997
998 CALL cp_print_key_section_create(print_key, __location__, "LOCAL_BANDGAP", &
999 description="Prints a local bandgap E_gap(r), derived from the local density of "// &
1000 "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1001 print_level=high_print_level, add_last=add_last_numeric, &
1002 filename="LOCAL_BANDGAP", &
1003 common_iter_levels=3)
1004
1005 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
1006 description="Energy window in the LDOS for searching the gap.", &
1007 usage="ENERGY_WINDOW 6.0", &
1008 default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="eV"), &
1009 unit_str="eV")
1010 CALL section_add_keyword(print_key, keyword)
1011 CALL keyword_release(keyword)
1012
1013 CALL keyword_create(keyword, __location__, name="ENERGY_SPACING", &
1014 description="Energy spacing of the LDOS for searching the gap.", &
1015 usage="ENERGY_SPACING 0.03", &
1016 default_r_val=cp_unit_to_cp2k(value=0.03_dp, unit_str="eV"), &
1017 unit_str="eV")
1018 CALL section_add_keyword(print_key, keyword)
1019 CALL keyword_release(keyword)
1020
1021 CALL keyword_create(keyword, __location__, name="LDOS_THRESHOLD_GAP", &
1022 description="Relative LDOS threshold that determines the local bandgap.", &
1023 usage="LDOS_THRESHOLD_GAP 0.1", &
1024 default_r_val=0.1_dp)
1025 CALL section_add_keyword(print_key, keyword)
1026 CALL keyword_release(keyword)
1027
1028 CALL keyword_create(keyword, __location__, name="STRIDE", &
1029 description="The stride (X,Y,Z) used to write the cube file "// &
1030 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1031 " 1 number valid for all components.", &
1032 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1033 CALL section_add_keyword(print_key, keyword)
1034 CALL keyword_release(keyword)
1035
1036 CALL section_add_subsection(section, print_key)
1037 CALL section_release(print_key)
1038
1039 CALL section_create(gw_dos_section, __location__, name="GW_DOS", &
1040 description="Section for printing the spectral function.", &
1041 n_keywords=6, n_subsections=0, repeats=.false.)
1042
1043 CALL keyword_create(keyword, __location__, name="LOWER_BOUND", &
1044 description="Lower bound for GW-DOS in eV.", &
1045 usage="GW_DOS_LOWER_BOUND -20.0", &
1046 default_r_val=cp_unit_to_cp2k(value=-20.0_dp, unit_str="eV"), &
1047 unit_str="eV")
1048 CALL section_add_keyword(gw_dos_section, keyword)
1049 CALL keyword_release(keyword)
1050
1051 CALL keyword_create(keyword, __location__, name="UPPER_BOUND", &
1052 description="Upper bound for GW-DOS in eV.", &
1053 usage="GW_DOS_UPPER_BOUND 5.0", &
1054 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1055 unit_str="eV")
1056 CALL section_add_keyword(gw_dos_section, keyword)
1057 CALL keyword_release(keyword)
1058
1059 CALL keyword_create(keyword, __location__, name="STEP", &
1060 description="Difference of two consecutive energy levels for GW-DOS.", &
1061 usage="GW_DOS_PRECISION 0.1", &
1062 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1063 unit_str="eV")
1064 CALL section_add_keyword(gw_dos_section, keyword)
1065 CALL keyword_release(keyword)
1066
1067 CALL keyword_create(keyword, __location__, name="MIN_LEVEL_SPECTRAL", &
1068 description="Lowest energy level to print the self energy to files.", &
1069 usage="MIN_LEVEL_SELF_ENERGY 3", &
1070 default_i_val=1)
1071 CALL section_add_keyword(gw_dos_section, keyword)
1072 CALL keyword_release(keyword)
1073
1074 CALL keyword_create(keyword, __location__, name="MAX_LEVEL_SPECTRAL", &
1075 description="Highest energy level to print the self energy to files.", &
1076 usage="MAX_LEVEL_SELF_ENERGY 6", &
1077 default_i_val=0)
1078 CALL section_add_keyword(gw_dos_section, keyword)
1079 CALL keyword_release(keyword)
1080
1081 CALL keyword_create(keyword, __location__, name="MIN_LEVEL_SELF_ENERGY", &
1082 description="Lowest energy level to print the self energy to files.", &
1083 usage="MIN_LEVEL_SELF_ENERGY 3", &
1084 default_i_val=1)
1085 CALL section_add_keyword(gw_dos_section, keyword)
1086 CALL keyword_release(keyword)
1087
1088 CALL keyword_create(keyword, __location__, name="MAX_LEVEL_SELF_ENERGY", &
1089 description="Highest energy level to print the self energy to files.", &
1090 usage="MAX_LEVEL_SELF_ENERGY 6", &
1091 default_i_val=0)
1092 CALL section_add_keyword(gw_dos_section, keyword)
1093 CALL keyword_release(keyword)
1094
1095 CALL keyword_create(keyword, __location__, name="BROADENING", &
1096 description="Broadening parameter for spectral function.", &
1097 usage="BROADENING 0.001", &
1098 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1099 unit_str="eV")
1100 CALL section_add_keyword(gw_dos_section, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL section_add_subsection(section, gw_dos_section)
1104 CALL section_release(gw_dos_section)
1105
1106 END SUBROUTINE
1107
1108! **************************************************************************************************
1109!> \brief ...
1110!> \param section ...
1111! **************************************************************************************************
1112 SUBROUTINE create_periodic_gw_correction_section(section)
1113 TYPE(section_type), POINTER :: section
1114
1115 TYPE(keyword_type), POINTER :: keyword
1116
1117 cpassert(.NOT. ASSOCIATED(section))
1118 CALL section_create(section, __location__, name="PERIODIC_CORRECTION", &
1119 description="Parameters influencing correction for periodic GW. Old method, "// &
1120 "not recommended to use", &
1121 n_keywords=12, n_subsections=1, repeats=.false.)
1122
1123 NULLIFY (keyword)
1124
1125 CALL keyword_create(keyword, __location__, name="KPOINTS", &
1126 description="Specify number of k-points for a single k-point grid. Internally, a "// &
1127 "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1128 "point is excluded from the k-point mesh.", &
1129 usage="KPOINTS nx ny nz", repeats=.true., &
1130 n_var=3, type_of_var=integer_t, default_i_vals=(/16, 16, 16/))
1131 CALL section_add_keyword(section, keyword)
1132 CALL keyword_release(keyword)
1133
1134 CALL keyword_create(keyword, __location__, name="NUM_KP_GRIDS", &
1135 description="Number of k-point grids around the Gamma point with different resolution. "// &
1136 "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1137 "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1138 "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1139 usage="NUM_KP_GRIDS 5", &
1140 default_i_val=1)
1141 CALL section_add_keyword(section, keyword)
1142 CALL keyword_release(keyword)
1143
1144 CALL keyword_create(keyword, __location__, name="EPS_KPOINT", &
1145 description="If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1146 "neglected since the Gamma point is not included in the periodic correction.", &
1147 usage="EPS_KPOINT 1.0E-4", &
1148 default_r_val=1.0e-05_dp)
1149 CALL section_add_keyword(section, keyword)
1150 CALL keyword_release(keyword)
1151
1152 CALL keyword_create(keyword, __location__, name="MO_COEFF_GAMMA", &
1153 description="If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1154 "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1155 "expensive. It should be okay to use the Gamma MO coefficients.", &
1156 usage="MO_COEFF_GAMMA", &
1157 default_l_val=.true., &
1158 lone_keyword_l_val=.true.)
1159 CALL section_add_keyword(section, keyword)
1160 CALL keyword_release(keyword)
1161
1162 CALL keyword_create(keyword, __location__, name="AVERAGE_DEGENERATE_LEVELS", &
1163 variants=(/"ADL"/), &
1164 description="If true, the correlation self-energy of degenerate levels is averaged.", &
1165 usage="AVERAGE_DEGENERATE_LEVELS", &
1166 default_l_val=.true., &
1167 lone_keyword_l_val=.true.)
1168 CALL section_add_keyword(section, keyword)
1169 CALL keyword_release(keyword)
1170
1171 CALL keyword_create(keyword, __location__, name="EPS_EIGENVAL", &
1172 description="Threshold for considering levels as degenerate. Unit: Hartree.", &
1173 usage="EPS_EIGENVAL 1.0E-5", &
1174 default_r_val=2.0e-04_dp)
1175 CALL section_add_keyword(section, keyword)
1176 CALL keyword_release(keyword)
1177
1178 CALL keyword_create(keyword, __location__, name="EXTRAPOLATE_KPOINTS", &
1179 variants=(/"EXTRAPOLATE"/), &
1180 description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1181 "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1182 usage="EXTRAPOLATE_KPOINTS FALSE", &
1183 default_l_val=.true., &
1184 lone_keyword_l_val=.true.)
1185 CALL section_add_keyword(section, keyword)
1186 CALL keyword_release(keyword)
1187
1188 CALL keyword_create(keyword, __location__, name="DO_AUX_BAS_GW", &
1189 description="If true, use a different basis for the periodic correction. This can be necessary "// &
1190 "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1191 "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1192 "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1193 usage="AUX_BAS_GW TRUE", &
1194 default_l_val=.false., &
1195 lone_keyword_l_val=.true.)
1196 CALL section_add_keyword(section, keyword)
1197 CALL keyword_release(keyword)
1198
1199 CALL keyword_create(keyword, __location__, name="FRACTION_AUX_MOS", &
1200 description="Fraction how many MOs are used in the auxiliary basis.", &
1201 usage="FRACTION_AUX_MOS 0.6", &
1202 default_r_val=0.5_dp)
1203 CALL section_add_keyword(section, keyword)
1204 CALL keyword_release(keyword)
1205
1206 CALL keyword_create(keyword, __location__, name="NUM_OMEGA_POINTS", &
1207 description="Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1208 "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1209 usage="NUM_OMEGA_POINTS 200", &
1210 default_i_val=300)
1211 CALL section_add_keyword(section, keyword)
1212 CALL keyword_release(keyword)
1213
1214 END SUBROUTINE
1215
1216! **************************************************************************************************
1217!> \brief ...
1218!> \param section ...
1219! **************************************************************************************************
1220 SUBROUTINE create_bse_section(section)
1221 TYPE(section_type), POINTER :: section
1222
1223 TYPE(keyword_type), POINTER :: keyword
1224 TYPE(section_type), POINTER :: subsection
1225
1226 cpassert(.NOT. ASSOCIATED(section))
1227 CALL section_create(section, __location__, name="BSE", &
1228 description="Parameters for a calculation solving the Bethe-Salpeter equation "// &
1229 "(BSE) for electronic excitations. The full BSE "// &
1230 "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1231 "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1232 "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1233 "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1234 "enables of electronic excitation energies $\Omega^{(n)}$. The BSE can be solved by diagonalizing "// &
1235 "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1236 "Preliminary reference: Eq. (35) in PRB 92, 045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209", &
1237 n_keywords=8, n_subsections=2, repeats=.false.)
1238
1239 NULLIFY (keyword)
1240
1241 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1242 description="Activates BSE calculations.", &
1243 usage="&BSE .TRUE.", &
1244 default_l_val=.false., lone_keyword_l_val=.true.)
1245 CALL section_add_keyword(section, keyword)
1246 CALL keyword_release(keyword)
1247
1248 CALL keyword_create(keyword, __location__, name="SPIN_CONFIG", &
1249 description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1250 usage="SPIN_CONFIG TRIPLET", &
1251 enum_c_vals=s2a("SINGLET", "TRIPLET"), &
1252 enum_i_vals=(/bse_singlet, bse_triplet/), &
1253 enum_desc=s2a("Computes singlet excitations.", &
1254 "Computes triplet excitations."), &
1255 default_i_val=bse_singlet)
1256 CALL section_add_keyword(section, keyword)
1257 CALL keyword_release(keyword)
1258
1259 CALL keyword_create(keyword, __location__, name="BSE_DIAG_METHOD", &
1260 description="Method for BSE calculations. "// &
1261 "Choose between full or iterative diagonalization.", &
1262 usage="&BSE_DIAG_METHOD FULLDIAG", &
1263 enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), &
1264 enum_i_vals=(/bse_fulldiag, bse_iterdiag/), &
1265 enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1266 "Iterative diagonalization has not been implemented yet."), &
1267 default_i_val=bse_fulldiag)
1268 CALL section_add_keyword(section, keyword)
1269 CALL keyword_release(keyword)
1270
1271 CALL keyword_create(keyword, __location__, name="BSE_APPROX", &
1272 description="Level of approximation applied to BSE calculations. "// &
1273 "Choose between Tamm Dancoff approximation (TDA) and diagonalization of the full ABBA-matrix.", &
1274 usage="&BSE_APPROX TDA", &
1275 enum_c_vals=s2a("TDA", "ABBA", "BOTH"), &
1276 enum_i_vals=(/bse_tda, bse_abba, bse_both/), &
1277 enum_desc=s2a("The TDA is applied, i.e. B=0.", &
1278 "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1279 "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1280 default_i_val=bse_tda)
1281 CALL section_add_keyword(section, keyword)
1282 CALL keyword_release(keyword)
1283
1284 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_OCC", &
1285 description="Removing all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1286 "to HOMO level larger than the given energy cutoff, i.e. "// &
1287 "$\epsilon_{\mathrm{HOMO}}-\epsilon_a>\mathtt{ENERGY\_CUTOFF\_OCC}$. "// &
1288 "Can be used to accelerate runtime and reduce memory consumption.", &
1289 usage="ENERGY_CUTOFF_OCC 10.0", unit_str="eV", &
1290 type_of_var=real_t, default_r_val=-1.0_dp)
1291 CALL section_add_keyword(section, keyword)
1292 CALL keyword_release(keyword)
1293
1294 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_VIRT", &
1295 description="Removing all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1296 "to LUMO level larger than the given energy cutoff, i.e. "// &
1297 "$\epsilon_i-\epsilon_{\mathrm{LUMO}}>\mathtt{ENERGY\_CUTOFF\_VIRT}$. "// &
1298 "Can be used to accelerate runtime and reduce memory consumption.", &
1299 usage="ENERGY_CUTOFF_VIRT 10.0", unit_str="eV", &
1300 type_of_var=real_t, default_r_val=-1.0_dp)
1301 CALL section_add_keyword(section, keyword)
1302 CALL keyword_release(keyword)
1303
1304 CALL keyword_create(keyword, __location__, name="BSE_DEBUG_PRINT", &
1305 description="Activates debug print statements in the BSE calculation.", &
1306 usage="&BSE_DEBUG_PRINT .TRUE.", &
1307 default_l_val=.false., lone_keyword_l_val=.true.)
1308 CALL section_add_keyword(section, keyword)
1309 CALL keyword_release(keyword)
1310
1311 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC", &
1312 description="Number of printed excitation energies. Does not affect computation time.", &
1313 usage="NUM_PRINT_EXC 10", &
1314 default_i_val=10)
1315 CALL section_add_keyword(section, keyword)
1316 CALL keyword_release(keyword)
1317
1318 CALL keyword_create(keyword, __location__, name="EPS_X", &
1319 description="Threshold for printing contributions of singleparticle "// &
1320 "transitions, i.e. elements of the eigenvector $X_{ia}^{(n)}$.", &
1321 usage="EPS_X 0.1", &
1322 type_of_var=real_t, default_r_val=0.1_dp)
1323 CALL section_add_keyword(section, keyword)
1324 CALL keyword_release(keyword)
1325
1326 NULLIFY (subsection)
1327 CALL create_bse_iterat_section(subsection)
1328 CALL section_add_subsection(section, subsection)
1329 CALL section_release(subsection)
1330
1331 END SUBROUTINE
1332
1333! **************************************************************************************************
1334!> \brief ...
1335!> \param section ...
1336! **************************************************************************************************
1337 SUBROUTINE create_bse_iterat_section(section)
1338 TYPE(section_type), POINTER :: section
1339
1340 TYPE(keyword_type), POINTER :: keyword
1341
1342 cpassert(.NOT. ASSOCIATED(section))
1343 CALL section_create(section, __location__, name="BSE_ITERAT", &
1344 description="Parameters influencing the iterative Bethe-Salpeter calculation. "// &
1345 "The iterative solver has not been fully implemented yet.", &
1346 n_keywords=9, n_subsections=0, repeats=.false.)
1347
1348 NULLIFY (keyword)
1349
1350 CALL keyword_create(keyword, __location__, name="DAVIDSON_ABORT_COND", &
1351 description="Desired abortion condition for Davidson solver", &
1352 usage="DAVIDSON_ABORT_COND OR", &
1353 enum_c_vals=s2a("EN", "RES", "OR"), &
1354 enum_i_vals=(/bse_iter_en_cond, bse_iter_res_cond, bse_iter_both_cond/), &
1355 enum_desc=s2a("Uses energy threshold for successfully exiting solver.", &
1356 "Uses residual threshold for successfully exiting solver.", &
1357 "Uses either energy or residual threshold for successfully exiting solver."), &
1358 default_i_val=bse_iter_en_cond)
1359 CALL section_add_keyword(section, keyword)
1360 CALL keyword_release(keyword)
1361
1362 CALL keyword_create(keyword, __location__, name="NUM_EXC_EN", &
1363 description="Number of lowest excitation energies to be computed.", &
1364 usage="NUM_EXC_EN 3", &
1365 default_i_val=3)
1366 CALL section_add_keyword(section, keyword)
1367 CALL keyword_release(keyword)
1368
1369 CALL keyword_create(keyword, __location__, name="NUM_ADD_START_Z_SPACE", &
1370 description="Determines the initial dimension of the subspace as "// &
1371 "dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1372 usage="NUM_ADD_START_Z_SPACE 1", &
1373 default_i_val=0)
1374 CALL section_add_keyword(section, keyword)
1375 CALL keyword_release(keyword)
1376
1377 CALL keyword_create(keyword, __location__, name="FAC_MAX_Z_SPACE", &
1378 description="Factor to determine maximum dimension of the Davidson subspace. "// &
1379 "dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE", &
1380 usage="FAC_MAX_Z_SPACE 5", &
1381 default_i_val=5)
1382 CALL section_add_keyword(section, keyword)
1383 CALL keyword_release(keyword)
1384
1385 CALL keyword_create(keyword, __location__, name="NUM_NEW_T", &
1386 description="Number of new t vectors added. "// &
1387 "Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1388 usage="NUM_NEW_T 4", &
1389 default_i_val=1)
1390 CALL section_add_keyword(section, keyword)
1391 CALL keyword_release(keyword)
1392
1393 CALL keyword_create(keyword, __location__, name="EPS_RES", &
1394 description="Threshold for stopping the iteration for computing the transition energies. "// &
1395 "If the residuals inside the Davidson space change by less than EPS_RES (in eV), the iteration "// &
1396 "stops.", &
1397 usage="EPS_RES 0.001", unit_str="eV", &
1398 type_of_var=real_t, default_r_val=0.001_dp)
1399 CALL section_add_keyword(section, keyword)
1400 CALL keyword_release(keyword)
1401
1402 CALL keyword_create(keyword, __location__, name="EPS_EXC_EN", &
1403 description="Threshold for stopping the iteration for computing the transition energies. "// &
1404 "If the desired excitation energies change by less than EPS_EXC_EN (in eV), the iteration "// &
1405 "stops.", &
1406 usage="EPS_EXC_EN 0.001", unit_str="eV", &
1407 type_of_var=real_t, default_r_val=0.001_dp)
1408 CALL section_add_keyword(section, keyword)
1409 CALL keyword_release(keyword)
1410
1411 CALL keyword_create(keyword, __location__, name="NUM_DAVIDSON_ITER", &
1412 description="Maximum number of iterations for determining the transition energies.", &
1413 usage="MAX_ITER 100", &
1414 default_i_val=100)
1415 CALL section_add_keyword(section, keyword)
1416 CALL keyword_release(keyword)
1417
1418 CALL keyword_create(keyword, __location__, name="Z_SPACE_ENERGY_CUTOFF", &
1419 description="Cutoff (in eV) for maximal energy difference entering the A matrix. "// &
1420 "Per default and for negative values, there is no cutoff applied.", &
1421 usage="Z_SPACE_ENERGY_CUTOFF 60", unit_str="eV", &
1422 type_of_var=real_t, default_r_val=-1.0_dp)
1423 CALL section_add_keyword(section, keyword)
1424 CALL keyword_release(keyword)
1425 END SUBROUTINE
1426
1427! **************************************************************************************************
1428!> \brief ...
1429!> \param section ...
1430! **************************************************************************************************
1431 SUBROUTINE create_ic_section(section)
1432 TYPE(section_type), POINTER :: section
1433
1434 TYPE(keyword_type), POINTER :: keyword
1435
1436 cpassert(.NOT. ASSOCIATED(section))
1437 CALL section_create(section, __location__, name="IC", &
1438 description="Parameters influencing the image charge correction. "// &
1439 "The image plane is always an xy plane, so adjust the molecule according "// &
1440 "to that. ", &
1441 n_keywords=3, n_subsections=1, repeats=.false.)
1442
1443 NULLIFY (keyword)
1444
1445 CALL keyword_create(keyword, __location__, name="PRINT_IC_LIST", &
1446 description="If true, the image charge correction values are printed in a list, "// &
1447 "such that it can be used as input for a subsequent evGW calculation.", &
1448 usage="PRINT_IC_VALUES", &
1449 default_l_val=.false., &
1450 lone_keyword_l_val=.true.)
1451 CALL section_add_keyword(section, keyword)
1452 CALL keyword_release(keyword)
1453
1454 CALL keyword_create(keyword, __location__, name="EPS_DIST", &
1455 description="Threshold where molecule and image molecule have to coincide. ", &
1456 usage="EPS_DIST 0.1", unit_str="angstrom", &
1457 type_of_var=real_t, default_r_val=3.0e-02_dp, repeats=.false.)
1458 CALL section_add_keyword(section, keyword)
1459 CALL keyword_release(keyword)
1460
1461 END SUBROUTINE
1462
1463! **************************************************************************************************
1464!> \brief ...
1465!> \param section ...
1466! **************************************************************************************************
1467 SUBROUTINE create_low_scaling(section)
1468 TYPE(section_type), POINTER :: section
1469
1470 TYPE(keyword_type), POINTER :: keyword
1471 TYPE(section_type), POINTER :: subsection
1472
1473 cpassert(.NOT. ASSOCIATED(section))
1474 CALL section_create( &
1475 section, __location__, name="LOW_SCALING", &
1476 description="Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1477 "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1478 "SORT_BASIS EXP should be specified in DFT section.", &
1479 n_keywords=12, n_subsections=2, repeats=.false.)
1480
1481 NULLIFY (keyword)
1482 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1483 description="Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
1484 usage="&LOW_SCALING .TRUE.", &
1485 default_l_val=.false., lone_keyword_l_val=.true.)
1486 CALL section_add_keyword(section, keyword)
1487 CALL keyword_release(keyword)
1488
1489 CALL keyword_create(keyword, __location__, name="MEMORY_CUT", &
1490 description="Reduces memory for sparse tensor contractions by this factor. "// &
1491 "A high value leads to some loss of performance. "// &
1492 "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
1493 "but does not reduce storage of '3c ints'.", &
1494 usage="MEMORY_CUT 16", &
1495 default_i_val=5)
1496 CALL section_add_keyword(section, keyword)
1497 CALL keyword_release(keyword)
1498
1499 CALL keyword_create(keyword, __location__, name="MEMORY_INFO", &
1500 description="Decide whether to print memory info on the sparse matrices.", &
1501 usage="MEMORY_INFO", &
1502 default_l_val=.false., &
1503 lone_keyword_l_val=.true.)
1504 CALL section_add_keyword(section, keyword)
1505 CALL keyword_release(keyword)
1506
1507 CALL keyword_create( &
1508 keyword, __location__, name="EPS_FILTER", &
1509 description="Determines a threshold for the DBCSR based multiply. "// &
1510 "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
1511 usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1512 default_r_val=1.0e-9_dp)
1513 CALL section_add_keyword(section, keyword)
1514 CALL keyword_release(keyword)
1515
1516 CALL keyword_create( &
1517 keyword, __location__, name="EPS_FILTER_FACTOR", &
1518 description="Multiply EPS_FILTER with this factor to determine filter epsilon "// &
1519 "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
1520 "Default should be kept.", &
1521 type_of_var=real_t, &
1522 default_r_val=10.0_dp)
1523 CALL section_add_keyword(section, keyword)
1524 CALL keyword_release(keyword)
1525
1526 CALL keyword_create( &
1527 keyword, __location__, &
1528 name="EPS_STORAGE_SCALING", &
1529 variants=(/"EPS_STORAGE"/), &
1530 description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
1531 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
1532 default_r_val=1.0e-3_dp)
1533 CALL section_add_keyword(section, keyword)
1534 CALL keyword_release(keyword)
1535
1536 CALL keyword_create( &
1537 keyword, __location__, &
1538 name="DO_KPOINTS", &
1539 description="Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
1540 "cubic RPA.", &
1541 usage="DO_KPOINTS", &
1542 default_l_val=.false., &
1543 lone_keyword_l_val=.true.)
1544 CALL section_add_keyword(section, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL keyword_create( &
1548 keyword, __location__, name="KPOINTS", &
1549 description="Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
1550 "For periodic calculations, kpoints are used for the density response, the "// &
1551 "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
1552 "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
1553 usage="KPOINTS N_x N_y N_z", &
1554 n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
1555 CALL section_add_keyword(section, keyword)
1556 CALL keyword_release(keyword)
1557
1558 CALL keyword_create( &
1559 keyword, __location__, &
1560 name="KPOINT_WEIGHTS_W", &
1561 description="For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
1562 "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
1563 "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
1564 "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
1565 usage="KPOINT_WEIGHTS_W AUTO", &
1566 enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), &
1567 enum_i_vals=(/kp_weights_w_tailored, kp_weights_w_auto, kp_weights_w_uniform/), &
1568 enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// &
1569 "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
1570 "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
1571 "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
1572 "weights for correlation self-energy).", &
1573 "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
1574 default_i_val=kp_weights_w_uniform)
1575 CALL section_add_keyword(section, keyword)
1576 CALL keyword_release(keyword)
1577
1578 CALL keyword_create( &
1579 keyword, __location__, &
1580 name="EXPONENT_TAILORED_WEIGHTS", &
1581 description="Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
1582 "TAILORED' is chosen.", &
1583 usage="EXPONENT_TAILORED_WEIGHTS -2", &
1584 default_r_val=-2.0_dp)
1585 CALL section_add_keyword(section, keyword)
1586 CALL keyword_release(keyword)
1587
1588 CALL keyword_create( &
1589 keyword, __location__, &
1590 name="REGULARIZATION_RI", &
1591 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
1592 "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
1593 "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
1594 usage="REGULARIZATION_RI 1.0E-4", &
1595 default_r_val=0.0_dp)
1596 CALL section_add_keyword(section, keyword)
1597 CALL keyword_release(keyword)
1598
1599 CALL keyword_create( &
1600 keyword, __location__, &
1601 name="EPS_EIGVAL_S", &
1602 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1603 "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
1604 usage="EPS_EIGVAL_S 1.0E-3", &
1605 default_r_val=0.0_dp)
1606 CALL section_add_keyword(section, keyword)
1607 CALL keyword_release(keyword)
1608
1609 CALL keyword_create( &
1610 keyword, __location__, &
1611 name="EPS_EIGVAL_S_GAMMA", &
1612 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1613 "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
1614 usage="EPS_EIGVAL_S 1.0E-3", &
1615 default_r_val=0.0_dp)
1616 CALL section_add_keyword(section, keyword)
1617 CALL keyword_release(keyword)
1618
1619 CALL keyword_create( &
1620 keyword, __location__, &
1621 name="MAKE_CHI_POS_DEFINITE", &
1622 description="If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
1623 "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
1624 "Cholesky decomposition of epsilon(iw,k) fails.", &
1625 usage="MAKE_CHI_POS_DEFINITE", &
1626 default_l_val=.true., &
1627 lone_keyword_l_val=.true.)
1628 CALL section_add_keyword(section, keyword)
1629 CALL keyword_release(keyword)
1630
1631 CALL keyword_create( &
1632 keyword, __location__, &
1633 name="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1634 description="If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
1635 "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
1636 "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
1637 "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
1638 usage="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1639 default_l_val=.false., &
1640 lone_keyword_l_val=.true.)
1641 CALL section_add_keyword(section, keyword)
1642 CALL keyword_release(keyword)
1643
1644 CALL keyword_create( &
1645 keyword, __location__, &
1646 name="DO_EXTRAPOLATE_KPOINTS", &
1647 description="If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
1648 "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
1649 "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
1650 usage="DO_EXTRAPOLATE_KPOINTS FALSE", &
1651 default_l_val=.true., &
1652 lone_keyword_l_val=.true.)
1653 CALL section_add_keyword(section, keyword)
1654 CALL keyword_release(keyword)
1655
1656 CALL keyword_create( &
1657 keyword, __location__, &
1658 name="TRUNC_COULOMB_RI_X", &
1659 description="If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
1660 "periodic GW.", &
1661 usage="TRUNC_COULOMB_RI_X", &
1662 default_l_val=.true., &
1663 lone_keyword_l_val=.true.)
1664 CALL section_add_keyword(section, keyword)
1665 CALL keyword_release(keyword)
1666
1667 CALL keyword_create( &
1668 keyword, __location__, &
1669 name="REL_CUTOFF_TRUNC_COULOMB_RI_X", &
1670 description="Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
1671 "good choice; still needs to be evaluated for RI schemes. ", &
1672 usage="REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
1673 default_r_val=0.5_dp)
1674 CALL section_add_keyword(section, keyword)
1675 CALL keyword_release(keyword)
1676
1677 CALL keyword_create( &
1678 keyword, __location__, &
1679 name="KEEP_QUADRATURE", &
1680 variants=s2a("KEEP_WEIGHTS", "KEEP_QUAD", "KEEP_WEIGHT"), &
1681 description="Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
1682 "the run. Allows to have consistent force evaluations.", &
1683 usage="KEEP_QUADRATURE", &
1684 default_l_val=.true., &
1685 lone_keyword_l_val=.true.)
1686 CALL section_add_keyword(section, keyword)
1687 CALL keyword_release(keyword)
1688
1689 CALL keyword_create( &
1690 keyword, __location__, &
1691 name="K_MESH_G_FACTOR", &
1692 description="The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
1693 "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
1694 "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
1695 "non-periodic).", &
1696 default_i_val=1)
1697 CALL section_add_keyword(section, keyword)
1698 CALL keyword_release(keyword)
1699
1700 CALL keyword_create( &
1701 keyword, __location__, &
1702 name="MIN_BLOCK_SIZE", &
1703 description="Minimum tensor block size. Adjusting this value may have minor effect on "// &
1704 "performance but default should be good enough.", &
1705 default_i_val=5)
1706 CALL section_add_keyword(section, keyword)
1707 CALL keyword_release(keyword)
1708
1709 CALL keyword_create( &
1710 keyword, __location__, &
1711 name="MIN_BLOCK_SIZE_MO", &
1712 description="Tensor block size for MOs. Only relevant for GW calculations. "// &
1713 "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
1714 "set this parameter to a smaller number if GW runs out of memory. "// &
1715 "Otherwise the default should not be changed.", &
1716 default_i_val=64)
1717 CALL section_add_keyword(section, keyword)
1718 CALL keyword_release(keyword)
1719
1720 NULLIFY (subsection)
1721 CALL create_low_scaling_cphf(subsection)
1722 CALL section_add_subsection(section, subsection)
1723 CALL section_release(subsection)
1724
1725 END SUBROUTINE
1726
1727! **************************************************************************************************
1728!> \brief ...
1729!> \param section ...
1730! **************************************************************************************************
1731 SUBROUTINE create_wfc_gpw(section)
1732 TYPE(section_type), POINTER :: section
1733
1734 TYPE(keyword_type), POINTER :: keyword
1735
1736 cpassert(.NOT. ASSOCIATED(section))
1737 CALL section_create(section, __location__, name="WFC_GPW", &
1738 description="Parameters for the GPW approach in Wavefunction-based Correlation methods", &
1739 n_keywords=5, n_subsections=0, repeats=.false.)
1740
1741 NULLIFY (keyword)
1742 CALL keyword_create(keyword, __location__, name="EPS_GRID", &
1743 description="Determines a threshold for the GPW based integration", &
1744 usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
1745 default_r_val=1.0e-8_dp)
1746 CALL section_add_keyword(section, keyword)
1747 CALL keyword_release(keyword)
1748
1749 CALL keyword_create( &
1750 keyword, __location__, name="EPS_FILTER", &
1751 description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
1752 "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
1753 usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1754 default_r_val=1.0e-9_dp)
1755 CALL section_add_keyword(section, keyword)
1756 CALL keyword_release(keyword)
1757
1758 CALL keyword_create(keyword, __location__, name="CUTOFF", &
1759 description="The cutoff of the finest grid level in the MP2 gpw integration.", &
1760 usage="CUTOFF 300", type_of_var=real_t, &
1761 default_r_val=300.0_dp)
1762 CALL section_add_keyword(section, keyword)
1763 CALL keyword_release(keyword)
1764
1765 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1766 variants=(/"RELATIVE_CUTOFF"/), &
1767 description="Determines the grid at which a Gaussian is mapped.", &
1768 usage="REL_CUTOFF 50", type_of_var=real_t, &
1769 default_r_val=50.0_dp)
1770 CALL section_add_keyword(section, keyword)
1771 CALL keyword_release(keyword)
1772
1773 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
1774 variants=(/"IOLEVEL"/), &
1775 description="How much output is written by the individual groups.", &
1776 usage="PRINT_LEVEL HIGH", &
1777 default_i_val=silent_print_level, enum_c_vals= &
1778 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
1779 enum_desc=s2a("Almost no output", &
1780 "Little output", "Quite some output", "Lots of output", &
1781 "Everything is written out, useful for debugging purposes only"), &
1782 enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
1783 high_print_level, debug_print_level/))
1784 CALL section_add_keyword(section, keyword)
1785 CALL keyword_release(keyword)
1786
1787 CALL keyword_create( &
1788 keyword, __location__, name="EPS_PGF_ORB_S", &
1789 description="Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
1790 "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
1791 usage="EPS_PGF_ORB_S 1.0E-10 ", type_of_var=real_t, &
1792 default_r_val=1.0e-10_dp)
1793 CALL section_add_keyword(section, keyword)
1794 CALL keyword_release(keyword)
1795
1796 END SUBROUTINE create_wfc_gpw
1797
1798! **************************************************************************************************
1799!> \brief ...
1800!> \param section ...
1801! **************************************************************************************************
1802 SUBROUTINE create_cphf(section)
1803 TYPE(section_type), POINTER :: section
1804
1805 TYPE(keyword_type), POINTER :: keyword
1806
1807 cpassert(.NOT. ASSOCIATED(section))
1808 CALL section_create( &
1809 section, __location__, name="CPHF", &
1810 description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
1811 n_keywords=2, n_subsections=0, repeats=.false., &
1812 citations=(/delben2013/))
1813
1814 NULLIFY (keyword)
1815
1816 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1817 variants=(/"MAX_NUM_ITER"/), &
1818 description="Maximum number of iterations allowed for the solution of the Z-vector equations.", &
1819 usage="MAX_ITER 50", &
1820 default_i_val=30)
1821 CALL section_add_keyword(section, keyword)
1822 CALL keyword_release(keyword)
1823
1824 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
1825 description="Restart iteration every given number of steps.", &
1826 usage="RESTART_EVERY 5", &
1827 default_i_val=5)
1828 CALL section_add_keyword(section, keyword)
1829 CALL keyword_release(keyword)
1830
1831 CALL keyword_create(keyword, __location__, name="SOLVER_METHOD", &
1832 description="Chose solver of the z-vector equations.", &
1833 usage="SOLVER_METHOD POPLE", enum_c_vals= &
1834 s2a("POPLE", "CG", "RICHARDSON", "SD"), &
1835 enum_desc=s2a("Pople's method (Default).", &
1836 "Conjugated gradient method (equivalent to Pople).", &
1837 "Richardson iteration", &
1838 "Steepest Descent iteration"), &
1839 enum_i_vals=(/z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd/), &
1840 default_i_val=z_solver_pople)
1841 CALL section_add_keyword(section, keyword)
1842 CALL keyword_release(keyword)
1843
1844 CALL keyword_create(keyword, __location__, name="EPS_CONV", &
1845 description="Convergence threshold for the solution of the Z-vector equations. "// &
1846 "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
1847 "convergence is achieved when |Ax-b|<=EPS_CONV.", &
1848 usage="EPS_CONV 1.0E-6", type_of_var=real_t, &
1849 default_r_val=1.0e-4_dp)
1850 CALL section_add_keyword(section, keyword)
1851 CALL keyword_release(keyword)
1852
1853 CALL keyword_create(keyword, __location__, name="SCALE_STEP_SIZE", &
1854 description="Scaling factor of each step.", &
1855 usage="SCALE_STEP_SIZE 1.0", &
1856 default_r_val=1.0_dp)
1857 CALL section_add_keyword(section, keyword)
1858 CALL keyword_release(keyword)
1859
1860 CALL keyword_create(keyword, __location__, name="ENFORCE_DECREASE", &
1861 description="Restarts if residual does not decrease.", &
1862 usage="ENFORCE_DECREASE T", &
1863 lone_keyword_l_val=.true., &
1864 default_l_val=.false.)
1865 CALL section_add_keyword(section, keyword)
1866 CALL keyword_release(keyword)
1867
1868 CALL keyword_create(keyword, __location__, name="DO_POLAK_RIBIERE", &
1869 description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
1870 "Reeves update. Improves the convergence with modified step sizes. "// &
1871 "Ignored with other methods than CG.", &
1872 usage="ENFORCE_DECREASE T", &
1873 lone_keyword_l_val=.true., &
1874 default_l_val=.false.)
1875 CALL section_add_keyword(section, keyword)
1876 CALL keyword_release(keyword)
1877
1878 CALL keyword_create(keyword, __location__, name="RECALC_RESIDUAL", &
1879 description="Recalculates residual in every step.", &
1880 usage="RECALC_RESIDUAL T", &
1881 lone_keyword_l_val=.true., &
1882 default_l_val=.false.)
1883 CALL section_add_keyword(section, keyword)
1884 CALL keyword_release(keyword)
1885
1886 END SUBROUTINE create_cphf
1887
1888! **************************************************************************************************
1889!> \brief ...
1890!> \param section ...
1891! **************************************************************************************************
1892 SUBROUTINE create_low_scaling_cphf(section)
1893 TYPE(section_type), POINTER :: section
1894
1895 TYPE(keyword_type), POINTER :: keyword
1896
1897 NULLIFY (keyword)
1898
1899 cpassert(.NOT. ASSOCIATED(section))
1900 CALL section_create(section, __location__, name="CPHF", &
1901 description="Parameters influencing the solution of the Z-vector equations "// &
1902 "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
1903 n_keywords=5, n_subsections=0, repeats=.false.)
1904
1905 CALL keyword_create(keyword, __location__, name="EPS_CONV", &
1906 description="Target accuracy for Z-vector euation solution.", &
1907 usage="EPS 1.e-6", default_r_val=1.e-6_dp)
1908 CALL section_add_keyword(section, keyword)
1909 CALL keyword_release(keyword)
1910
1911 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1912 description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
1913 usage="MAX_ITER 200", default_i_val=50)
1914 CALL section_add_keyword(section, keyword)
1915 CALL keyword_release(keyword)
1916
1917 CALL keyword_create( &
1918 keyword, __location__, name="PRECONDITIONER", &
1919 description="Type of preconditioner to be used with all minimization schemes. "// &
1920 "They differ in effectiveness, cost of construction, cost of application. "// &
1921 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
1922 usage="PRECONDITIONER FULL_ALL", &
1923 default_i_val=ot_precond_full_all, &
1924 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
1925 "NONE"), &
1926 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
1927 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
1928 "This preconditioner is recommended for almost all systems, except very large systems where "// &
1929 "make_preconditioner would dominate the total computational cost.", &
1930 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1931 "but cheaper to construct, "// &
1932 "might be somewhat less robust. Recommended for large systems.", &
1933 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
1934 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
1935 "use for very large systems.", &
1936 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
1937 "skip preconditioning"), &
1938 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
1939 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
1940 CALL section_add_keyword(section, keyword)
1941 CALL keyword_release(keyword)
1942
1943 CALL keyword_create(keyword, __location__, name="ENERGY_GAP", &
1944 description="Energy gap estimate [a.u.] for preconditioning", &
1945 usage="ENERGY_GAP 0.1", &
1946 default_r_val=0.2_dp)
1947 CALL section_add_keyword(section, keyword)
1948 CALL keyword_release(keyword)
1949
1950 END SUBROUTINE create_low_scaling_cphf
1951
1952! **************************************************************************************************
1953!> \brief ...
1954!> \param section ...
1955! **************************************************************************************************
1956 SUBROUTINE create_mp2_potential(section)
1957 TYPE(section_type), POINTER :: section
1958
1959 TYPE(keyword_type), POINTER :: keyword
1960
1961 cpassert(.NOT. ASSOCIATED(section))
1962 CALL section_create(section, __location__, name="INTERACTION_POTENTIAL", &
1963 description="Parameters the interaction potential in computing the biel integrals", &
1964 n_keywords=4, n_subsections=0, repeats=.false.)
1965
1966 NULLIFY (keyword)
1967 CALL keyword_create( &
1968 keyword, __location__, &
1969 name="POTENTIAL_TYPE", &
1970 description="Which interaction potential should be used "// &
1971 "(Coulomb, TShPSC operator).", &
1972 usage="POTENTIAL_TYPE TSHPSC", &
1973 enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), &
1974 enum_i_vals=(/do_potential_coulomb, &
1975 do_potential_tshpsc, &
1976 do_potential_long, &
1977 do_potential_short, &
1978 do_potential_truncated, &
1979 do_potential_mix_cl, &
1980 do_potential_id/), &
1981 enum_desc=s2a("Coulomb potential: 1/r", &
1982 "| Range | TShPSC |"//newline// &
1983 "| ----- | ------ |"//newline// &
1984 "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//newline// &
1985 "| $ R_c < x \leq nR_c $ | "// &
1986 "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
1987 "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
1988 "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
1989 "(4th order polynomial) | "//newline// &
1990 "| $ x > nR_c $ | $ 0 $ | "//newline, &
1991 "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
1992 "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
1993 "Truncated Coulomb potential", &
1994 "Mixed Coulomb/Longrange Coulomb potential", &
1995 "Delta potential"), &
1996 default_i_val=do_potential_coulomb)
1997 CALL section_add_keyword(section, keyword)
1998 CALL keyword_release(keyword)
1999
2000 CALL keyword_create(keyword, __location__, name="TRUNCATION_RADIUS", &
2001 variants=(/"CUTOFF_RADIUS"/), &
2002 description="Determines truncation radius for the truncated potentials. "// &
2003 "Only valid when doing truncated calculations", &
2004 usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, &
2005 default_r_val=10.0_dp, &
2006 unit_str="angstrom")
2007 CALL section_add_keyword(section, keyword)
2008 CALL keyword_release(keyword)
2009
2010 CALL keyword_create( &
2011 keyword, __location__, &
2012 name="POTENTIAL_DATA", &
2013 variants=s2a("TShPSC_DATA", "T_C_G_DATA"), &
2014 description="Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2015 "evaluation of the evaluation of the truncated potentials", &
2016 usage="TShPSC_DATA t_sh_p_s_c.dat", &
2017 default_c_val="t_sh_p_s_c.dat")
2018 CALL section_add_keyword(section, keyword)
2019 CALL keyword_release(keyword)
2020
2021 CALL keyword_create( &
2022 keyword, __location__, &
2023 name="OMEGA", &
2024 description="Range separation parameter for the longrange or shortrange potential. "// &
2025 "Only valid when longrange or shortrange potential is requested.", &
2026 usage="OMEGA 0.5", type_of_var=real_t, &
2027 default_r_val=0.5_dp)
2028 CALL section_add_keyword(section, keyword)
2029 CALL keyword_release(keyword)
2030
2031 CALL keyword_create( &
2032 keyword, __location__, &
2033 name="SCALE_COULOMB", &
2034 description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2035 "Only valid when mixed potential is requested.", &
2036 usage="OMEGA 0.5", type_of_var=real_t, &
2037 default_r_val=1.0_dp)
2038 CALL section_add_keyword(section, keyword)
2039 CALL keyword_release(keyword)
2040
2041 CALL keyword_create( &
2042 keyword, __location__, &
2043 name="SCALE_LONGRANGE", &
2044 description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2045 "Only valid when mixed potential is requested.", &
2046 usage="OMEGA 0.5", type_of_var=real_t, &
2047 default_r_val=1.0_dp)
2048 CALL section_add_keyword(section, keyword)
2049 CALL keyword_release(keyword)
2050
2051 END SUBROUTINE create_mp2_potential
2052
2053! **************************************************************************************************
2054!> \brief ...
2055!> \param section ...
2056! **************************************************************************************************
2057 SUBROUTINE create_ri_section(section)
2058 TYPE(section_type), POINTER :: section
2059
2060 TYPE(keyword_type), POINTER :: keyword
2061 TYPE(section_type), POINTER :: subsection
2062
2063 cpassert(.NOT. ASSOCIATED(section))
2064 CALL section_create(section, __location__, name="RI", &
2065 description="Parameters influencing resolution of the identity (RI) that is "// &
2066 "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2067 n_keywords=6, n_subsections=2, repeats=.false.)
2068
2069 NULLIFY (subsection)
2070 CALL create_ri_metric_section(subsection)
2071 CALL section_add_subsection(section, subsection)
2072 CALL section_release(subsection)
2073
2074 CALL create_opt_ri_basis(subsection)
2075 CALL section_add_subsection(section, subsection)
2076 CALL section_release(subsection)
2077
2078 NULLIFY (keyword)
2079 CALL keyword_create( &
2080 keyword, __location__, &
2081 name="ROW_BLOCK", &
2082 variants=(/"ROW_BLOCK_SIZE"/), &
2083 description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2084 "Default is (ROW_BLOCK=-1) is automatic. "// &
2085 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2086 usage="ROW_BLOCK 512", &
2087 default_i_val=-1)
2088 CALL section_add_keyword(section, keyword)
2089 CALL keyword_release(keyword)
2090
2091 CALL keyword_create( &
2092 keyword, __location__, &
2093 name="COL_BLOCK", &
2094 variants=(/"COL_BLOCK_SIZE"/), &
2095 description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2096 "Default is (COL_BLOCK=-1) is automatic. "// &
2097 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2098 usage="COL_BLOCK 512", &
2099 default_i_val=-1)
2100 CALL section_add_keyword(section, keyword)
2101 CALL keyword_release(keyword)
2102
2103 CALL keyword_create( &
2104 keyword, __location__, &
2105 name="CALC_COND_NUM", &
2106 variants=(/"CALC_CONDITION_NUMBER"/), &
2107 description="Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2108 usage="CALC_COND_NUM", &
2109 default_l_val=.false., &
2110 lone_keyword_l_val=.true.)
2111 CALL section_add_keyword(section, keyword)
2112 CALL keyword_release(keyword)
2113
2114 CALL keyword_create(keyword, __location__, name="DO_SVD", &
2115 description="Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2116 "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2117 "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2118 "potential is employed.", &
2119 usage="DO_SVD .TRUE.", &
2120 default_l_val=.false., lone_keyword_l_val=.true.)
2121 CALL section_add_keyword(section, keyword)
2122 CALL keyword_release(keyword)
2123
2124 CALL keyword_create(keyword, __location__, name="ERI_BLKSIZE", &
2125 description="block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2126 "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2127 usage="ERI_BLKSIZE", &
2128 n_var=2, &
2129 default_i_vals=(/4, 16/))
2130 CALL section_add_keyword(section, keyword)
2131 CALL keyword_release(keyword)
2132
2133 END SUBROUTINE create_ri_section
2134
2135! **************************************************************************************************
2136!> \brief ...
2137!> \param section ...
2138! **************************************************************************************************
2139 SUBROUTINE create_integrals_section(section)
2140 TYPE(section_type), POINTER :: section
2141
2142 TYPE(keyword_type), POINTER :: keyword
2143 TYPE(section_type), POINTER :: subsection
2144
2145 cpassert(.NOT. ASSOCIATED(section))
2146 CALL section_create(section, __location__, name="INTEGRALS", &
2147 description="Parameters controlling how to compute integrals that are needed "// &
2148 "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2149 n_keywords=2, n_subsections=3, repeats=.false.)
2150
2151 NULLIFY (subsection)
2152 CALL create_eri_mme_section(subsection)
2153 CALL section_add_subsection(section, subsection)
2154 CALL section_release(subsection)
2155
2156 CALL create_wfc_gpw(subsection)
2157 CALL section_add_subsection(section, subsection)
2158 CALL section_release(subsection)
2159
2160 CALL create_mp2_potential(subsection)
2161 CALL section_add_subsection(section, subsection)
2162 CALL section_release(subsection)
2163
2164 NULLIFY (keyword)
2165 CALL keyword_create(keyword, __location__, name="ERI_METHOD", &
2166 description="Method for calculating periodic electron repulsion integrals "// &
2167 "(MME method is faster but experimental, forces not yet implemented). "// &
2168 "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2169 usage="ERI_METHOD MME", &
2170 enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), &
2171 enum_i_vals=(/eri_default, do_eri_gpw, do_eri_mme, do_eri_os/), &
2172 enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2173 "for MP2 and RI-MP2: GPW in any case).", &
2174 "Uses Gaussian Plane Wave method [DelBen2013].", &
2175 "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2176 "systems with orthorhombic cells).", &
2177 "Use analytical Obara-Saika method."), &
2178 default_i_val=eri_default)
2179 CALL section_add_keyword(section, keyword)
2180 CALL keyword_release(keyword)
2181
2182 CALL keyword_create(keyword, __location__, name="SIZE_LATTICE_SUM", &
2183 description="Size of sum range L. ", &
2184 usage="SIZE_LATTICE_SUM 10", &
2185 default_i_val=5)
2186 CALL section_add_keyword(section, keyword)
2187 CALL keyword_release(keyword)
2188
2189 END SUBROUTINE create_integrals_section
2190
2191! **************************************************************************************************
2192!> \brief ...
2193!> \param section ...
2194! **************************************************************************************************
2195 SUBROUTINE create_ri_metric_section(section)
2196 TYPE(section_type), POINTER :: section
2197
2198 TYPE(keyword_type), POINTER :: keyword
2199
2200 cpassert(.NOT. ASSOCIATED(section))
2201 CALL section_create(section, __location__, name="RI_METRIC", &
2202 description="Sets up RI metric", &
2203 repeats=.false.)
2204
2205 NULLIFY (keyword)
2206 CALL keyword_create( &
2207 keyword, __location__, &
2208 name="POTENTIAL_TYPE", &
2209 description="Decides which operator/metric is used for resolution of the identity (RI).", &
2210 usage="POTENTIAL_TYPE DEFAULT", &
2211 enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), &
2212 enum_i_vals=(/ri_default, do_potential_coulomb, do_potential_id, do_potential_long, &
2213 do_potential_short, do_potential_truncated/), &
2214 enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2215 "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2216 "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2217 "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2218 "Overlap metric: delta(r).", &
2219 "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2220 "Shortrange metric: erfc(omega*r)/r", &
2221 "Truncated Coulomb metric: if (r &lt; R_c) 1/r else 0. More "// &
2222 "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2223 default_i_val=ri_default)
2224 CALL section_add_keyword(section, keyword)
2225 CALL keyword_release(keyword)
2226
2227 NULLIFY (keyword)
2228 CALL keyword_create( &
2229 keyword, __location__, &
2230 name="OMEGA", &
2231 description="The range parameter for the short/long range operator (in 1/a0).", &
2232 usage="OMEGA 0.5", &
2233 default_r_val=0.0_dp)
2234 CALL section_add_keyword(section, keyword)
2235 CALL keyword_release(keyword)
2236
2237 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
2238 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2239 usage="CUTOFF_RADIUS 3.0", default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2240 type_of_var=real_t, unit_str="angstrom")
2241 CALL section_add_keyword(section, keyword)
2242 CALL keyword_release(keyword)
2243
2244 CALL keyword_create( &
2245 keyword, __location__, &
2246 name="T_C_G_DATA", &
2247 description="Location of the file t_c_g.dat that contains the data for the "// &
2248 "evaluation of the truncated gamma function ", &
2249 default_c_val="t_c_g.dat")
2250 CALL section_add_keyword(section, keyword)
2251 CALL keyword_release(keyword)
2252
2253 CALL keyword_create(keyword, __location__, name="EPS_RANGE", &
2254 description="The threshold to determine the effective range of the short range "// &
2255 "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2256 default_r_val=1.0e-08_dp, &
2257 repeats=.false.)
2258 CALL section_add_keyword(section, keyword)
2259 CALL keyword_release(keyword)
2260
2261 END SUBROUTINE create_ri_metric_section
2262
2263END MODULE input_cp2k_mp2
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition bibliography.F:43
bibliography::delben2015
integer, save, public delben2015
Definition bibliography.F:43
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition bibliography.F:43
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition bibliography.F:43
bibliography::rybkin2016
integer, save, public rybkin2016
Definition bibliography.F:43
bibliography::delben2013
integer, save, public delben2013
Definition bibliography.F:43
bibliography::delben2012
integer, save, public delben2012
Definition bibliography.F:43
bibliography::delben2015b
integer, save, public delben2015b
Definition bibliography.F:43
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:43
bibliography::bates2013
integer, save, public bates2013
Definition bibliography.F:43
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition cp_eri_mme_interface.F:12
cp_eri_mme_interface::create_eri_mme_section
subroutine, public create_eri_mme_section(section, default_n_minimax)
Create main input section.
Definition cp_eri_mme_interface.F:101
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
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::wfc_mm_style_syrk
integer, parameter, public wfc_mm_style_syrk
Definition input_constants.F:1046
input_constants::soc_lda
integer, parameter, public soc_lda
Definition input_constants.F:1063
input_constants::bse_iterdiag
integer, parameter, public bse_iterdiag
Definition input_constants.F:1287
input_constants::gw_pade_approx
integer, parameter, public gw_pade_approx
Definition input_constants.F:1063
input_constants::z_solver_pople
integer, parameter, public z_solver_pople
Definition input_constants.F:1057
input_constants::bse_iter_both_cond
integer, parameter, public bse_iter_both_cond
Definition input_constants.F:1296
input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1226
input_constants::gw_skip_for_regtest
integer, parameter, public gw_skip_for_regtest
Definition input_constants.F:1063
input_constants::mp2_method_direct
integer, parameter, public mp2_method_direct
Definition input_constants.F:1046
input_constants::kp_weights_w_auto
integer, parameter, public kp_weights_w_auto
Definition input_constants.F:1063
input_constants::kp_weights_w_uniform
integer, parameter, public kp_weights_w_uniform
Definition input_constants.F:1063
input_constants::bse_iter_res_cond
integer, parameter, public bse_iter_res_cond
Definition input_constants.F:1296
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1226
input_constants::ri_rpa_g0w0_crossing_bisection
integer, parameter, public ri_rpa_g0w0_crossing_bisection
Definition input_constants.F:1063
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1046
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:513
input_constants::gw_print_exx
integer, parameter, public gw_print_exx
Definition input_constants.F:1063
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:801
input_constants::bse_singlet
integer, parameter, public bse_singlet
Definition input_constants.F:1283
input_constants::z_solver_cg
integer, parameter, public z_solver_cg
Definition input_constants.F:1057
input_constants::bse_fulldiag
integer, parameter, public bse_fulldiag
Definition input_constants.F:1287
input_constants::bse_triplet
integer, parameter, public bse_triplet
Definition input_constants.F:1283
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:513
input_constants::bse_tda
integer, parameter, public bse_tda
Definition input_constants.F:1291
input_constants::bse_both
integer, parameter, public bse_both
Definition input_constants.F:1291
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:801
input_constants::bse_iter_en_cond
integer, parameter, public bse_iter_en_cond
Definition input_constants.F:1296
input_constants::z_solver_sd
integer, parameter, public z_solver_sd
Definition input_constants.F:1057
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1046
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:513
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:801
input_constants::mp2_method_none
integer, parameter, public mp2_method_none
Definition input_constants.F:1046
input_constants::soc_pbe
integer, parameter, public soc_pbe
Definition input_constants.F:1063
input_constants::gw_read_exx
integer, parameter, public gw_read_exx
Definition input_constants.F:1063
input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1226
input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:801
input_constants::bse_abba
integer, parameter, public bse_abba
Definition input_constants.F:1291
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:801
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::ri_rpa_g0w0_crossing_z_shot
integer, parameter, public ri_rpa_g0w0_crossing_z_shot
Definition input_constants.F:1063
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:801
input_constants::z_solver_richardson
integer, parameter, public z_solver_richardson
Definition input_constants.F:1057
input_constants::gw_no_print_exx
integer, parameter, public gw_no_print_exx
Definition input_constants.F:1063
input_constants::kp_weights_w_tailored
integer, parameter, public kp_weights_w_tailored
Definition input_constants.F:1063
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:513
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:801
input_constants::gw_two_pole_model
integer, parameter, public gw_two_pole_model
Definition input_constants.F:1063
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1226
input_constants::do_potential_tshpsc
integer, parameter, public do_potential_tshpsc
Definition input_constants.F:801
input_constants::ri_rpa_g0w0_crossing_newton
integer, parameter, public ri_rpa_g0w0_crossing_newton
Definition input_constants.F:1063
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:513
input_constants::soc_none
integer, parameter, public soc_none
Definition input_constants.F:1063
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::create_hfx_section
subroutine, public create_hfx_section(section)
creates the input section for the hf part
Definition input_cp2k_hfx.F:56
input_cp2k_kpoints
function that build the kpoints section of the input
Definition input_cp2k_kpoints.F:14
input_cp2k_kpoints::create_kpoint_set_section
subroutine, public create_kpoint_set_section(section, section_name)
...
Definition input_cp2k_kpoints.F:167
input_cp2k_mp2
input section for MP2
Definition input_cp2k_mp2.F:14
input_cp2k_mp2::create_mp2_section
subroutine, public create_mp2_section(section)
creates the input section for the mp2 part
Definition input_cp2k_mp2.F:73
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:426
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:155
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
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::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
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102