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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 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief input section for 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, wilhelm2021, stein2022, stein2024, bussy2023, hedin1965, &
18 hybertsen1986, tyagi2024, tyagi2026, graml2026
19 USE cp_eri_mme_interface, ONLY: create_eri_mme_section
20 USE cp_output_handling, ONLY: add_last_numeric, &
21 cp_print_key_section_create, &
22 debug_print_level, &
23 high_print_level, &
24 low_print_level, &
25 medium_print_level, &
26 silent_print_level
27 USE cp_units, ONLY: cp_unit_to_cp2k
28 USE input_constants, ONLY: &
29 bse_fulldiag, bse_iterdiag, bse_tda, bse_abba, bse_both, &
30 bse_screening_w0, bse_screening_tdhf, bse_screening_rpa, bse_screening_alpha, &
31 cohsex_diagonal, cohsex_off, cohsex_qp_update, &
32 bse_abba_mk_davidson, bse_abba_olsen_stratmann, bse_iter_and_cond, bse_iter_en_cond, &
33 bse_iter_or_cond, bse_iter_res_cond, bse_precond_full_diag, bse_precond_qp_diff, bse_singlet, &
34 bse_triplet, do_eri_gpw, do_eri_mme, do_eri_os, do_potential_coulomb, do_potential_id, &
35 do_potential_long, do_potential_mix_cl, do_potential_short, do_potential_truncated, &
36 do_potential_tshpsc, eri_default, gaussian, gw_no_print_exx, gw_pade_approx, gw_print_exx, &
37 gw_read_exx, gw_skip_for_regtest, gw_two_pole_model, kp_weights_w_auto, &
38 kp_weights_w_tailored, kp_weights_w_uniform, mp2_method_direct, mp2_method_gpw, &
39 mp2_method_none, numerical, ot_precond_full_all, ot_precond_full_kinetic, &
40 ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
41 ot_precond_s_inverse, ri_default, ri_rpa_g0w0_crossing_bisection, &
42 ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_z_shot, soc_lda, soc_none, soc_pbe, &
43 wfc_mm_style_gemm, wfc_mm_style_syrk, z_solver_cg, z_solver_pople, z_solver_richardson, &
44 z_solver_sd, rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex, g0w0, evgw0, evgw, &
45 sigma_none, sigma_pbe0_s1, sigma_pbe0_s2, sigma_pbe_s1, sigma_pbe_s2
46 USE input_cp2k_hfx, ONLY: create_hfx_section
47 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
48 USE input_keyword_types, ONLY: keyword_create, &
49 keyword_release, &
50 keyword_type
51 USE input_section_types, ONLY: section_add_keyword, &
52 section_add_subsection, &
53 section_create, &
54 section_release, &
55 section_type
56
57 USE input_val_types, ONLY: char_t, &
58 integer_t, &
59 logical_t, &
60 real_t
61 USE kinds, ONLY: dp
62 USE string_utilities, ONLY: newline, &
63 s2a
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67 PRIVATE
68
69 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mp2'
70
71 PUBLIC :: create_mp2_section, create_bse_section
72
73CONTAINS
74
75! **************************************************************************************************
76!> \brief creates the input section for the mp2 part
77!> \param section the section to create
78!> \author MDB
79! **************************************************************************************************
80 SUBROUTINE create_mp2_section(section)
81 TYPE(section_type), POINTER :: section
82
83 TYPE(keyword_type), POINTER :: keyword
84 TYPE(section_type), POINTER :: print_key, subsection
85
86 cpassert(.NOT. ASSOCIATED(section))
87 CALL section_create(section, __location__, name="WF_CORRELATION", &
88 description="Controls wavefunction-based correlation methods such as MP2, "// &
89 "RI-MP2, RI-SOS-MP2, RI-RPA, and GW inside RI-RPA.", &
90 n_keywords=4, n_subsections=7, repeats=.true., &
91 citations=[delben2012, delben2013, delben2015, delben2015b, rybkin2016, &
92 wilhelm2016a, wilhelm2016b, wilhelm2017, wilhelm2018, stein2022, &
93 stein2024, bussy2023])
94
95 NULLIFY (keyword, subsection)
96
97 CALL keyword_create( &
98 keyword, __location__, &
99 name="MEMORY", &
100 description="Maximum allowed total memory usage during MP2 and related WF_CORRELATION methods [MiB].", &
101 usage="MEMORY 1500 ", &
102 default_r_val=1.024e+3_dp)
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL keyword_create( &
107 keyword, __location__, &
108 name="E_GAP", &
109 description="Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). "// &
110 "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
111 "In this way, differences of integration grids across different runs are removed as CP2K "// &
112 "does not include derivatives thereof.", &
113 usage="E_GAP 0.5", &
114 default_r_val=-1.0_dp)
115 CALL section_add_keyword(section, keyword)
116 CALL keyword_release(keyword)
117
118 CALL keyword_create( &
119 keyword, __location__, &
120 name="E_RANGE", &
121 description="Energy range (ratio of largest and smallest) energy difference "// &
122 "of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). "// &
123 "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
124 "In this way, differences of integration grids across different runs are removed as CP2K "// &
125 "does not include derivatives thereof.", &
126 usage="E_RANGE 10.0", &
127 default_r_val=-1.0_dp)
128 CALL section_add_keyword(section, keyword)
129 CALL keyword_release(keyword)
130
131 CALL keyword_create( &
132 keyword, __location__, &
133 name="SCALE_S", &
134 description="Scaling factor of the singlet energy component (opposite spin, OS) of the "// &
135 "MP2, RI-MP2 and SOS-MP2 correlation energy. ", &
136 usage="SCALE_S 1.0", &
137 default_r_val=1.0_dp)
138 CALL section_add_keyword(section, keyword)
139 CALL keyword_release(keyword)
140
141 CALL keyword_create( &
142 keyword, __location__, &
143 name="SCALE_T", &
144 description="Scaling factor of the triplet energy component (same spin, SS) of the MP2 "// &
145 "and RI-MP2 correlation energy.", &
146 usage="SCALE_T 1.0", &
147 default_r_val=1.0_dp)
148 CALL section_add_keyword(section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create( &
152 keyword, __location__, &
153 name="GROUP_SIZE", &
154 variants=["NUMBER_PROC"], &
155 description="Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// &
156 "The group size must be a divisor of the total number of MPI ranks. "// &
157 "A smaller group size (for example the number of MPI ranks per node) "// &
158 "accelerates the computation of integrals but a too large group size increases communication costs. "// &
159 "A too small group size may lead to out of memory.", &
160 usage="GROUP_SIZE 2", &
161 default_i_val=1)
162 CALL section_add_keyword(section, keyword)
163 CALL keyword_release(keyword)
164
165 NULLIFY (subsection)
166 CALL create_mp2_details_section(subsection)
167 CALL section_add_subsection(section, subsection)
168 CALL section_release(subsection)
169
170 CALL create_ri_mp2(subsection)
171 CALL section_add_subsection(section, subsection)
172 CALL section_release(subsection)
173
174 CALL create_ri_rpa(subsection)
175 CALL section_add_subsection(section, subsection)
176 CALL section_release(subsection)
177
178 CALL create_ri_laplace(subsection)
179 CALL section_add_subsection(section, subsection)
180 CALL section_release(subsection)
181
182 ! here we generate an imag. time subsection to use with RPA or Laplace-SOS-MP2
183 CALL create_low_scaling(subsection)
184 CALL section_add_subsection(section, subsection)
185 CALL section_release(subsection)
186
187 CALL create_ri_section(subsection)
188 CALL section_add_subsection(section, subsection)
189 CALL section_release(subsection)
190
191 CALL create_integrals_section(subsection)
192 CALL section_add_subsection(section, subsection)
193 CALL section_release(subsection)
194
195 CALL create_canonical_gradients(subsection)
196 CALL section_add_subsection(section, subsection)
197 CALL section_release(subsection)
198
199 NULLIFY (print_key)
200 CALL cp_print_key_section_create(print_key, __location__, "PRINT", &
201 description="Controls the printing basic info about WFC methods", &
202 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
203 CALL section_add_subsection(section, print_key)
204 CALL section_release(print_key)
205
206 END SUBROUTINE create_mp2_section
207
208! **************************************************************************************************
209!> \brief ...
210!> \param section ...
211! **************************************************************************************************
212 SUBROUTINE create_mp2_details_section(section)
213 TYPE(section_type), POINTER :: section
214
215 TYPE(keyword_type), POINTER :: keyword
216
217 cpassert(.NOT. ASSOCIATED(section))
218 CALL section_create(section, __location__, name="MP2", &
219 description="Parameters influencing MP2 (non-RI).", &
220 n_keywords=3, n_subsections=0, repeats=.false.)
221
222 NULLIFY (keyword)
223 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
224 description="Activates MP2 calculations.", &
225 usage="&MP2 .TRUE.", &
226 default_l_val=.false., lone_keyword_l_val=.true.)
227 CALL section_add_keyword(section, keyword)
228 CALL keyword_release(keyword)
229
230 CALL keyword_create( &
231 keyword, __location__, &
232 name="METHOD", &
233 citations=[delben2012, delben2013], &
234 description="Selects the implementation used to compute the canonical MP2 energy.", &
235 usage="METHOD MP2_GPW", &
236 enum_c_vals=s2a("NONE", "DIRECT_CANONICAL", "MP2_GPW"), &
237 enum_i_vals=[mp2_method_none, mp2_method_direct, mp2_method_gpw], &
238 enum_desc=s2a("Skip MP2 calculation.", &
239 "Use the direct canonical MP2 approach.", &
240 "Use the GPW approach to MP2 integrals."), &
241 default_i_val=mp2_method_direct)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 CALL keyword_create( &
246 keyword, __location__, &
247 name="BIG_SEND", &
248 description="Influencing the direct canonical MP2 method: Send big "// &
249 "messages between processes (useful for >48 processors).", &
250 usage="BIG_SEND", &
251 default_l_val=.true., &
252 lone_keyword_l_val=.true.)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 END SUBROUTINE create_mp2_details_section
257
258! **************************************************************************************************
259!> \brief ...
260!> \param section ...
261! **************************************************************************************************
262 SUBROUTINE create_ri_mp2(section)
263 TYPE(section_type), POINTER :: section
264
265 TYPE(keyword_type), POINTER :: keyword
266
267 cpassert(.NOT. ASSOCIATED(section))
268 CALL section_create(section, __location__, name="RI_MP2", &
269 description="Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", &
270 n_keywords=3, n_subsections=1, repeats=.false., &
271 citations=[delben2013])
272
273 NULLIFY (keyword)
274 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
275 description="Activates an RI-MP2 calculation.", &
276 usage="&RI_MP2 .TRUE.", &
277 default_l_val=.false., lone_keyword_l_val=.true.)
278 CALL section_add_keyword(section, keyword)
279 CALL keyword_release(keyword)
280
281 CALL keyword_create(keyword, __location__, name="BLOCK_SIZE", &
282 variants=["MESSAGE_SIZE"], &
283 description="Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// &
284 "reduces communication but requires more memory. The default (-1) is automatic.", &
285 usage="BLOCK_SIZE 2", &
286 default_i_val=-1)
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 CALL keyword_create(keyword, __location__, name="NUMBER_INTEGRATION_GROUPS", &
291 description="Sets the number of integration groups of the communication scheme in RI-MP2. "// &
292 "Integrals will be replicated such that each integration group has all integrals available. "// &
293 "Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION "// &
294 "section. Smaller groups reduce the communication costs but increase the memory developments. "// &
295 "If the provided value is non-positive or not a divisor of the number of subgroups, "// &
296 "the number of integration groups is determined automatically (default).", &
297 usage="NUMBER_INTEGRATION_GROUPS 2", &
298 default_i_val=-1)
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 CALL keyword_create( &
303 keyword, __location__, &
304 name="PRINT_DGEMM_INFO", &
305 description="Print details about all DGEMM calls.", &
306 lone_keyword_l_val=.true., &
307 default_l_val=.false.)
308 CALL section_add_keyword(section, keyword)
309 CALL keyword_release(keyword)
310
311 END SUBROUTINE create_ri_mp2
312
313! **************************************************************************************************
314!> \brief ...
315!> \param section ...
316! **************************************************************************************************
317 SUBROUTINE create_opt_ri_basis(section)
318 TYPE(section_type), POINTER :: section
319
320 TYPE(keyword_type), POINTER :: keyword
321
322 cpassert(.NOT. ASSOCIATED(section))
323 CALL section_create(section, __location__, name="OPT_RI_BASIS", &
324 description="Parameters influencing the optimization of the RI MP2 basis. "// &
325 "Only exponents of non-contracted auxiliary basis can be optimized. "// &
326 "An initial RI auxiliary basis has to be specified.", &
327 n_keywords=6, n_subsections=0, repeats=.false., &
328 citations=[delben2013])
329 NULLIFY (keyword)
330 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
331 description="Putting the &OPT_RI_BASIS section activates optimization of RI basis.", &
332 usage="&OPT_RI_BASIS .TRUE.", &
333 default_l_val=.false., lone_keyword_l_val=.true.)
334 CALL section_add_keyword(section, keyword)
335 CALL keyword_release(keyword)
336
337 CALL keyword_create(keyword, __location__, name="DELTA_I_REL", &
338 variants=["DI_REL"], &
339 description="Target accuracy in the relative deviation of the amplitudes calculated with "// &
340 "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", &
341 usage="DELTA_I_REL 1.0E-6_dp", &
342 default_r_val=1.0e-6_dp)
343 CALL section_add_keyword(section, keyword)
344 CALL keyword_release(keyword)
345
346 CALL keyword_create(keyword, __location__, name="DELTA_RI", &
347 variants=["DRI"], &
348 description="Target accuracy in the absolute difference between the RI-MP2 "// &
349 "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", &
350 usage="DELTA_RI 1.0E-6_dp", &
351 default_r_val=5.0e-6_dp)
352 CALL section_add_keyword(section, keyword)
353 CALL keyword_release(keyword)
354
355 CALL keyword_create(keyword, __location__, name="EPS_DERIV", &
356 variants=["EPS_NUM_DERIV"], &
357 description="The derivatives of the MP2 energy with respect to the "// &
358 "exponents of the basis are calculated numerically. "// &
359 "The change in the exponent a_i employed for the numerical evaluation "// &
360 "is defined as h_i=EPS_DERIV*a_i.", &
361 usage="EPS_DERIV 1.0E-3_dp", &
362 default_r_val=1.0e-3_dp)
363 CALL section_add_keyword(section, keyword)
364 CALL keyword_release(keyword)
365
366 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
367 variants=["MAX_NUM_ITER"], &
368 description="Specifies the maximum number of steps in the RI basis optimization.", &
369 usage="MAX_ITER 100", &
370 default_i_val=50)
371 CALL section_add_keyword(section, keyword)
372 CALL keyword_release(keyword)
373
374 CALL keyword_create(keyword, __location__, name="NUM_FUNC", &
375 description="Specifies the number of function, for each angular momentum (s, p, d ...), "// &
376 "employed in the automatically generated initial guess. "// &
377 "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", &
378 usage="NUM_FUNC {number of s func.} {number of p func.} ...", &
379 n_var=-1, default_i_vals=[-1], type_of_var=integer_t)
380 CALL section_add_keyword(section, keyword)
381 CALL keyword_release(keyword)
382
383 CALL keyword_create(keyword, __location__, name="BASIS_SIZE", &
384 description="Specifies the size of the auxiliary basis set automatically "// &
385 "generated as initial guess. This will be effective only if RI_AUX_BASIS_SET "// &
386 "in the KIND section and NUM_FUNC are not specified.", &
387 usage="BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", &
388 enum_c_vals=s2a("MEDIUM", "LARGE", "VERY_LARGE"), &
389 enum_i_vals=[0, 1, 2], &
390 default_i_val=0)
391 CALL section_add_keyword(section, keyword)
392 CALL keyword_release(keyword)
393
394 END SUBROUTINE create_opt_ri_basis
395
396! **************************************************************************************************
397!> \brief ...
398!> \param section ...
399! **************************************************************************************************
400 SUBROUTINE create_ri_laplace(section)
401 TYPE(section_type), POINTER :: section
402
403 TYPE(keyword_type), POINTER :: keyword
404
405 cpassert(.NOT. ASSOCIATED(section))
406 CALL section_create(section, __location__, name="RI_SOS_MP2", &
407 description="Parameters influencing the RI-SOS-MP2-Laplace method", &
408 n_keywords=3, n_subsections=1, repeats=.false., &
409 citations=[delben2013])
410
411 NULLIFY (keyword)
412 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
413 description="Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.", &
414 usage="&RI_SOS_MP2 .TRUE.", &
415 default_l_val=.false., lone_keyword_l_val=.true.)
416 CALL section_add_keyword(section, keyword)
417 CALL keyword_release(keyword)
418
419 CALL keyword_create( &
420 keyword, __location__, name="QUADRATURE_POINTS", &
421 variants=["LAPLACE_NUM_QUAD_POINTS"], &
422 description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
423 usage="QUADRATURE_POINTS 6", &
424 default_i_val=5)
425 CALL section_add_keyword(section, keyword)
426 CALL keyword_release(keyword)
427
428 CALL keyword_create( &
429 keyword, __location__, name="NUM_INTEG_GROUPS", &
430 description="Number of groups for the integration in the Laplace method. Each groups processes "// &
431 "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
432 "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", &
433 usage="NUM_INTEG_GROUPS 2", &
434 default_i_val=-1)
435 CALL section_add_keyword(section, keyword)
436 CALL keyword_release(keyword)
437
438 END SUBROUTINE create_ri_laplace
439
440! **************************************************************************************************
441!> \brief ...
442!> \param section ...
443! **************************************************************************************************
444 SUBROUTINE create_canonical_gradients(section)
445 TYPE(section_type), POINTER :: section
446
447 TYPE(keyword_type), POINTER :: keyword
448 TYPE(section_type), POINTER :: subsection
449
450 cpassert(.NOT. ASSOCIATED(section))
451 CALL section_create(section, __location__, name="CANONICAL_GRADIENTS", &
452 description="Parameters influencing gradient calculations of canonical RI methods. "// &
453 "Ignored if the IM_TIME section is set.", &
454 n_keywords=3, n_subsections=1, repeats=.false., &
455 citations=[delben2015b, rybkin2016, stein2022, stein2024])
456
457 NULLIFY (subsection, keyword)
458 CALL create_cphf(subsection)
459 CALL section_add_subsection(section, subsection)
460 CALL section_release(subsection)
461
462 CALL keyword_create(keyword, __location__, name="EPS_CANONICAL", &
463 description="Threshold under which a given ij or ab pair is considered to be degenerate and "// &
464 "its contribution to the density matrix is calculated directly. "// &
465 "Ignored in case of energy-only calculation.", &
466 usage="EPS_CANONICAL 1.0E-8", type_of_var=real_t, &
467 default_r_val=1.0e-7_dp)
468 CALL section_add_keyword(section, keyword)
469 CALL keyword_release(keyword)
470
471 CALL keyword_create( &
472 keyword, __location__, &
473 name="FREE_HFX_BUFFER", &
474 description="Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. "// &
475 "Ignored for energy-only calculations. May fail.", &
476 usage="FREE_HFX_BUFFER", &
477 default_l_val=.false., &
478 lone_keyword_l_val=.true.)
479 CALL section_add_keyword(section, keyword)
480 CALL keyword_release(keyword)
481
482 CALL keyword_create( &
483 keyword, __location__, &
484 name="DOT_PRODUCT_BLKSIZE", &
485 description="Dot products for the calculation of the RPA/SOS-MP2 density matrices "// &
486 "are calculated in batches of the size given by this keyword. Larger block sizes "// &
487 "improve the performance but reduce the numerical accuracy. Recommended block sizes are multiples of the number of "// &
488 "doubles per cache line (usually 8). Ignored with MP2 gradients. Set it to -1 to prevent blocking.", &
489 default_i_val=-1)
490 CALL section_add_keyword(section, keyword)
491 CALL keyword_release(keyword)
492
493 CALL keyword_create( &
494 keyword, __location__, &
495 name="MAX_PARALLEL_COMM", &
496 description="Sets the maximum number of parallel communication steps of the non-blocking communication scheme. "// &
497 "The number of channels is determined from the available memory. If set to a value smaller than one, "// &
498 "CP2K will use all memory for communication. A value of one enforces the blocking communication scheme "// &
499 "increasing the communication costs.", &
500 default_i_val=2)
501 CALL section_add_keyword(section, keyword)
502 CALL keyword_release(keyword)
503
504 END SUBROUTINE create_canonical_gradients
505
506! **************************************************************************************************
507!> \brief ...
508!> \param section ...
509! **************************************************************************************************
510 SUBROUTINE create_ri_rpa(section)
511 TYPE(section_type), POINTER :: section
512
513 TYPE(keyword_type), POINTER :: keyword
514 TYPE(section_type), POINTER :: subsection
515
516 cpassert(.NOT. ASSOCIATED(section))
517 CALL section_create(section, __location__, name="RI_RPA", &
518 description="Controls RI-RPA and GW calculations.", &
519 n_keywords=8, n_subsections=4, repeats=.false., &
520 citations=[delben2013, delben2015])
521
522 NULLIFY (keyword, subsection)
523 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
524 description="Activates an RI-RPA calculation.", &
525 usage="&RI_RPA .TRUE.", &
526 default_l_val=.false., lone_keyword_l_val=.true.)
527 CALL section_add_keyword(section, keyword)
528 CALL keyword_release(keyword)
529
530 CALL keyword_create( &
531 keyword, __location__, &
532 name="SIGMA_FUNCTIONAL", &
533 description="Determine parametrization for sigma-functional", &
534 usage="SIGMA_FUNCTIONAL PBE_S2", &
535 enum_c_vals=s2a("NONE", "PBE0_S1", "PBE0_S2", "PBE_S1", "PBE_S2"), &
536 enum_i_vals=[sigma_none, sigma_pbe0_s1, sigma_pbe0_s2, sigma_pbe_s1, sigma_pbe_s2], &
537 enum_desc=s2a("No sigma functional calculation", &
538 "use parameters based on PBE0 with S1 set.", &
539 "use parameters based on PBE0 with S2 set.", &
540 "use parameters based on PBE with S1 set.", &
541 "use parameters based on PBE with S2 set." &
542 ), &
543 default_i_val=sigma_none)
544 CALL section_add_keyword(section, keyword)
545 CALL keyword_release(keyword)
546
547 CALL keyword_create(keyword, __location__, name="QUADRATURE_POINTS", &
548 variants=["RPA_NUM_QUAD_POINTS"], &
549 description="Number of quadrature points for the RI-RPA numerical integration.", &
550 usage="QUADRATURE_POINTS 60", &
551 default_i_val=40)
552 CALL section_add_keyword(section, keyword)
553 CALL keyword_release(keyword)
554
555 CALL keyword_create(keyword, __location__, name="NUM_INTEG_GROUPS", &
556 description="Number of groups for the integration in the Laplace method. Each groups processes "// &
557 "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
558 "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// &
559 "The default (-1) is automatic.", &
560 usage="NUM_INTEG_GROUPS 2", &
561 default_i_val=-1)
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 CALL keyword_create(keyword, __location__, &
566 name="MM_STYLE", &
567 description="Matrix multiplication style for the Q matrix.", &
568 usage="MM_STYLE GEMM", &
569 enum_c_vals=s2a("GEMM", "SYRK"), &
570 enum_i_vals=[wfc_mm_style_gemm, wfc_mm_style_syrk], &
571 enum_desc=s2a("Use pdgemm: more flops, maybe faster.", &
572 "Use pdysrk: fewer flops, maybe slower."), &
573 default_i_val=wfc_mm_style_gemm)
574 CALL section_add_keyword(section, keyword)
575 CALL keyword_release(keyword)
576
577 CALL keyword_create( &
578 keyword, __location__, &
579 name="MINIMAX_QUADRATURE", &
580 variants=["MINIMAX"], &
581 description="Use the Minimax quadrature scheme for the numerical integration. "// &
582 "It usually needs fewer quadrature points than Clenshaw-Curtis but is limited to 20 points.", &
583 usage="MINIMAX_QUADRATURE", &
584 default_l_val=.false., &
585 lone_keyword_l_val=.true.)
586 CALL section_add_keyword(section, keyword)
587 CALL keyword_release(keyword)
588
589 CALL keyword_create( &
590 keyword, __location__, &
591 name="RSE", &
592 variants=["SE"], &
593 description="Decide whether to add singles correction.", &
594 usage="RSE", &
595 default_l_val=.false., &
596 lone_keyword_l_val=.true.)
597 CALL section_add_keyword(section, keyword)
598 CALL keyword_release(keyword)
599
600 CALL keyword_create( &
601 keyword, __location__, &
602 name="ADMM", &
603 description="Decide whether to use ADMM in the exact-exchange calculation for RPA and/or GW. "// &
604 "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
605 "ADMM can provide significant speedup and memory savings, especially with diffuse basis sets. "// &
606 "For GW band-gap calculations, RI_SIGMA_X can also be used. ", &
607 usage="ADMM", &
608 default_l_val=.false., &
609 lone_keyword_l_val=.true.)
610 CALL section_add_keyword(section, keyword)
611 CALL keyword_release(keyword)
612
613 CALL keyword_create( &
614 keyword, __location__, &
615 name="SCALE_RPA", &
616 description="Scales RPA energy contributions (RPA, exchange correction).", &
617 usage="SCALE_RPA 1.0", &
618 default_r_val=1.0_dp)
619 CALL section_add_keyword(section, keyword)
620 CALL keyword_release(keyword)
621
622 CALL keyword_create( &
623 keyword, __location__, &
624 name="PRINT_DGEMM_INFO", &
625 description="Print details about all DGEMM calls.", &
626 lone_keyword_l_val=.true., &
627 default_l_val=.false.)
628 CALL section_add_keyword(section, keyword)
629 CALL keyword_release(keyword)
630
631 ! here we generate a hfx subsection to use in the case EXX has to be computed after RPA
632 CALL create_hfx_section(subsection)
633 CALL section_add_subsection(section, subsection)
634 CALL section_release(subsection)
635
636 ! here we generate a G0W0 subsection to use if G0W0 is desired
637 CALL create_ri_g0w0(subsection)
638 CALL section_add_subsection(section, subsection)
639 CALL section_release(subsection)
640
641 ! here we the RPA exchange section
642 CALL create_rpa_exchange(subsection)
643 CALL section_add_subsection(section, subsection)
644 CALL section_release(subsection)
645
646 END SUBROUTINE create_ri_rpa
647
648! **************************************************************************************************
649!> \brief ...
650!> \param section ...
651! **************************************************************************************************
652 SUBROUTINE create_rpa_exchange(section)
653 TYPE(section_type), POINTER :: section
654
655 TYPE(keyword_type), POINTER :: keyword
656
657 cpassert(.NOT. ASSOCIATED(section))
658 CALL section_create(section, __location__, name="EXCHANGE_CORRECTION", &
659 description="Parameters influencing exchange corrections to RPA. No gradients available.", &
660 n_keywords=3, n_subsections=1, repeats=.false.)
661
662 NULLIFY (keyword)
663 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
664 description="Choose the kind of exchange correction.", &
665 usage="&EXCHANGE_CORRECTION AXK", &
666 enum_c_vals=s2a("NONE", "AXK", "SOSEX"), &
667 enum_i_vals=[rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex], &
668 enum_desc=s2a("Apply no exchange correction.", &
669 "Apply Approximate eXchange Kernel (AXK) correction.", &
670 "Apply Second Order Screened eXchange (SOSEX) correction."), &
671 default_i_val=rpa_exchange_none)
672 CALL section_add_keyword(section, keyword)
673 CALL keyword_release(keyword)
674
675 CALL keyword_create( &
676 keyword, __location__, &
677 name="BLOCK_SIZE", &
678 description="Choose the block size of the contraction step. Larger block sizes improve performance but "// &
679 "require more memory (quadratically!, number of stored elements: $o^2\cdot N_B^2$). "// &
680 "Nonpositive numbers turn off blocking.", &
681 usage="BLOCK_SIZE 1", &
682 default_i_val=1)
683 CALL section_add_keyword(section, keyword)
684 CALL keyword_release(keyword)
685
686 CALL keyword_create( &
687 keyword, __location__, &
688 name="USE_HFX_IMPLEMENTATION", &
689 description="Use a HF-based implementation with RI_RPA%HF section. Recommended for large systems.", &
690 usage="USE_HFX_IMPLEMENTATION T", &
691 default_l_val=.false., lone_keyword_l_val=.true.)
692 CALL section_add_keyword(section, keyword)
693 CALL keyword_release(keyword)
694
695 END SUBROUTINE create_rpa_exchange
696
697! **************************************************************************************************
698!> \brief ...
699!> \param section ...
700! **************************************************************************************************
701 SUBROUTINE create_ri_g0w0(section)
702 TYPE(section_type), POINTER :: section
703
704 TYPE(keyword_type), POINTER :: keyword
705 TYPE(section_type), POINTER :: subsection
706
707 cpassert(.NOT. ASSOCIATED(section))
708 CALL section_create(section, __location__, name="GW", &
709 description="Parameters influencing GW calculations on molecules.", &
710 n_keywords=24, n_subsections=1, repeats=.false.)
711
712 NULLIFY (keyword, subsection)
713
714 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
715 description="Activates GW calculations.", &
716 usage="&GW .TRUE.", &
717 default_l_val=.false., lone_keyword_l_val=.true.)
718 CALL section_add_keyword(section, keyword)
719 CALL keyword_release(keyword)
720
721 CALL keyword_create(keyword, __location__, name="SELF_CONSISTENCY", &
722 description="Decide the level of self-consistency of eigenvalues "// &
723 "(= quasiparticle energies = single-electron energies) in GW. "// &
724 "Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// &
725 "For details which type of eigenvalue self-consistency might be good, "// &
726 "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", &
727 usage="SELF_CONSISTENCY evGW0", &
728 enum_c_vals=s2a("G0W0", "evGW0", "evGW"), &
729 enum_i_vals=[g0w0, evgw0, evgw], &
730 enum_desc=s2a("Use DFT eigenvalues; not update.", &
731 "Update DFT eigenvalues in G, not in W.", &
732 "Update DFT eigenvalues in G and W."), &
733 default_i_val=g0w0)
734 CALL section_add_keyword(section, keyword)
735 CALL keyword_release(keyword)
736
737 CALL keyword_create(keyword, __location__, name="COHSEX", &
738 description="Static Coulomb-hole screened-exchange (COHSEX) approximation to "// &
739 "$G_0W_0$. Only the static screened Coulomb interaction $W(\omega=0)$ is computed; "// &
740 "its correlation part $W^\text{c}(0) = W(0) - v$ gives the static correlation "// &
741 "self-energy $\Sigma^\text{c}_{mn} = \frac{1}{2}\sum_p \text{sgn}(\varepsilon_p - "// &
742 "\varepsilon_\text{F})\, W^\text{c}_{mp,pn}(\omega=0)$. The quasiparticle Hamiltonian "// &
743 "$H^\text{QP}_{mn} = \varepsilon_n^\text{DFT}\delta_{mn} + \Sigma^\text{x}_{mn} - "// &
744 "v^\text{xc}_{mn} + \Sigma^\text{c}_{mn}$ is built for the MOs selected by "// &
745 "CORR_MOS_OCC and CORR_MOS_VIRT; its occupied-virtual blocks are set to zero. "// &
746 "A subsequent BSE uses $W(\omega=0)$ and the quasiparticle energies (and MOs) "// &
747 "selected here. No RPA correlation energy is computed.", &
748 usage="COHSEX QP_UPDATE", &
749 enum_c_vals=s2a("OFF", "DIAGONAL", "QP_UPDATE"), &
750 enum_i_vals=[cohsex_off, cohsex_diagonal, cohsex_qp_update], &
751 enum_desc=s2a("No static COHSEX (default without the keyword).", &
752 "Diagonal static COHSEX (Hedin 1965; Hybertsen and Louie 1986): the "// &
753 "quasiparticle energies are the diagonal elements "// &
754 "$\varepsilon_n^\text{DG} = H^\text{QP}_{nn}$. "// &
755 "A subsequent BSE uses $\varepsilon_n^\text{DG}$ with the Kohn-Sham MOs. "// &
756 "Default of the lone keyword.", &
757 "Static COHSEX with quasiparticle update (Tyagi and Voora 2024): the "// &
758 "occupied-occupied and virtual-virtual blocks of $H^\text{QP}$ are "// &
759 "diagonalized separately, giving the canonical static COHSEX energies "// &
760 "$\varepsilon_n^\text{CN}$ and MOs. Both $\varepsilon_n^\text{DG}$ and "// &
761 "MOs are printed with DFT%PRINT%MO and "// &
762 "DFT%PRINT%MO_CUBES. A subsequent BSE uses $\varepsilon_n^\text{CN}$ "// &
763 "with the canonical MOs."), &
764 citations=[hedin1965, hybertsen1986, tyagi2024], &
765 default_i_val=cohsex_off, lone_keyword_i_val=cohsex_diagonal)
766 CALL section_add_keyword(section, keyword)
767 CALL keyword_release(keyword)
768
769 CALL keyword_create(keyword, __location__, name="COHSEX_SCALE_OCC", &
770 description="Scaling factor of the static COHSEX correlation self-energy in the "// &
771 "occupied-occupied block of $H^\text{QP}$.", &
772 usage="COHSEX_SCALE_OCC 0.6", &
773 citations=[tyagi2026], &
774 default_r_val=1.0_dp)
775 CALL section_add_keyword(section, keyword)
776 CALL keyword_release(keyword)
777
778 CALL keyword_create(keyword, __location__, name="COHSEX_SCALE_VIRT", &
779 description="Scaling factor of the static COHSEX correlation self-energy in the "// &
780 "virtual-virtual block of $H^\text{QP}$.", &
781 usage="COHSEX_SCALE_VIRT 0.6", &
782 citations=[tyagi2026], &
783 default_r_val=1.0_dp)
784 CALL section_add_keyword(section, keyword)
785 CALL keyword_release(keyword)
786
787 CALL keyword_create(keyword, __location__, name="CORR_MOS_OCC", &
788 variants=["CORR_OCC"], &
789 description="Number of occupied MOs whose energies are corrected in GW. "// &
790 "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
791 "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
792 "storage of RI-G0W0 increase linearly with this number. In case you "// &
793 "want to correct all occ. MOs, insert either a negative number or "// &
794 "a number larger than the number of occ. MOs. Invoking CORR_MOS_OCC -2 "// &
795 "together with a BSE cutoff, sets a sufficiently large CORR_MOS_OCC "// &
796 "for the given BSE cutoff deduced from DFT eigenvalues.", &
797 usage="CORR_OCC 3", &
798 default_i_val=10)
799 CALL section_add_keyword(section, keyword)
800 CALL keyword_release(keyword)
801
802 CALL keyword_create(keyword, __location__, name="CORR_MOS_VIRT", &
803 variants=["CORR_VIRT"], &
804 description="Number of virtual MOs whose energies are corrected by GW. "// &
805 "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
806 "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
807 "storage of RI-G0W0 increase linearly with this number. In case you "// &
808 "want to correct all virt. MOs, insert either a negative number or "// &
809 "a number larger than the number of virt. MOs. Invoking CORR_MOS_VIRT -2 "// &
810 "together with a BSE cutoff, sets a sufficiently large CORR_MOS_VIRT "// &
811 "for the given BSE cutoff deduced from DFT eigenvalues.", &
812 usage="CORR_VIRT 3", &
813 default_i_val=10)
814 CALL section_add_keyword(section, keyword)
815 CALL keyword_release(keyword)
816
817 CALL keyword_create(keyword, __location__, name="NUMB_POLES", &
818 description="Number of poles for the fitting. Usually, two poles are sufficient. ", &
819 usage="NUMB_POLES 2", &
820 default_i_val=2)
821 CALL section_add_keyword(section, keyword)
822 CALL keyword_release(keyword)
823
824 CALL keyword_create(keyword, __location__, name="OMEGA_MAX_FIT", &
825 description="Determines fitting range for the self-energy on the imaginary axis: "// &
826 "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
827 "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
828 usage="OMEGA_MAX_FIT 0.5", &
829 default_r_val=0.734996_dp)
830 CALL section_add_keyword(section, keyword)
831 CALL keyword_release(keyword)
832
833 CALL keyword_create(keyword, __location__, name="CROSSING_SEARCH", &
834 description="Determines, how the self_energy is evaluated on the real axis.", &
835 usage="CROSSING_SEARCH Z_SHOT", &
836 enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), &
837 enum_i_vals=[ri_rpa_g0w0_crossing_z_shot, &
838 ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection], &
839 enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
840 "Make a Newton-Raphson fix point iteration.", &
841 "Make a bisection fix point iteration."), &
842 default_i_val=ri_rpa_g0w0_crossing_newton)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845
846 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL_OFFSET", &
847 description="Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
848 "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
849 "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
850 "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
851 "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
852 usage="FERMI_LEVEL_OFFSET 1.0E-2", &
853 default_r_val=2.0e-2_dp)
854 CALL section_add_keyword(section, keyword)
855 CALL keyword_release(keyword)
856
857 CALL keyword_create(keyword, __location__, name="HEDIN_SHIFT", &
858 description="If true, use Hedin's shift in G0W0, evGW and evGW0 "// &
859 "(aka scGW0). Details see in Li et al. JCTC 18, 7570 "// &
860 "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
861 "similar GW eigenvalues as evGW0; at a lower "// &
862 "computational cost.", &
863 usage="HEDIN_SHIFT", &
864 default_l_val=.false., &
865 lone_keyword_l_val=.true.)
866 CALL section_add_keyword(section, keyword)
867 CALL keyword_release(keyword)
868
869 CALL keyword_create(keyword, __location__, name="EV_GW_ITER", &
870 description="Maximum number of iterations for eigenvalue "// &
871 "self-consistency cycle. The computational effort of GW scales "// &
872 "linearly with this number. In case of choosing "// &
873 "GW_SELF_CONSISTENCY EVGW, the code sets EV_GW_ITER 10.", &
874 usage="EV_GW_ITER 3", &
875 default_i_val=1)
876 CALL section_add_keyword(section, keyword)
877 CALL keyword_release(keyword)
878
879 CALL keyword_create(keyword, __location__, name="SC_GW0_ITER", &
880 description="Maximum number of iterations for GW0 "// &
881 "self-consistency cycle. The computational effort "// &
882 "of GW is not much affected by the number of scGW0 cycles. "// &
883 "In case of choosing "// &
884 "GW_SELF_CONSISTENCY EVGW0, the code sets SC_GW0_ITER 10.", &
885 usage="SC_GW0_ITER 3", &
886 default_i_val=1)
887 CALL section_add_keyword(section, keyword)
888 CALL keyword_release(keyword)
889
890 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
891 description="Target accuracy for the eigenvalue self-consistency. "// &
892 "If the G0W0 HOMO-LUMO gap differs by less than the "// &
893 "target accuracy during the iteration, the eigenvalue "// &
894 "self-consistency cycle stops. Unit: Hartree.", &
895 usage="EPS_ITER 0.00005", &
896 default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), &
897 unit_str="eV")
898
899 CALL section_add_keyword(section, keyword)
900 CALL keyword_release(keyword)
901
902 CALL keyword_create(keyword, __location__, name="PRINT_EXX", &
903 description="Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
904 "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
905 "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
906 "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
907 "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
908 "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
909 "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
910 "rank for large systems to prevent out of memory. "// &
911 "Such a high number of OMP threads would slow down the GW calculation "// &
912 "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
913 "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
914 "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
915 usage="PRINT_EXX TRUE", &
916 enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), &
917 enum_i_vals=[gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest], &
918 enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
919 "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
920 "the writing has been successful", &
921 "FALSE is needed if you want to do nothing here.", &
922 "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
923 "You have to provide an output file including the exact exchange. This file "// &
924 "has to be named 'exx.dat'.", &
925 "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
926 "self-energy is computed."), &
927 default_i_val=gw_no_print_exx)
928 CALL section_add_keyword(section, keyword)
929 CALL keyword_release(keyword)
930
931 CALL keyword_create(keyword, __location__, name="PRINT_SELF_ENERGY", &
932 description="If true, print the self-energy for all levels for real energy "// &
933 "together with the straight line to see the quasiparticle energy as intersection. "// &
934 "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", &
935 usage="PRINT_SELF_ENERGY", &
936 default_l_val=.false., &
937 lone_keyword_l_val=.true.)
938 CALL section_add_keyword(section, keyword)
939 CALL keyword_release(keyword)
940
941 CALL keyword_create(keyword, __location__, name="RI_SIGMA_X", &
942 description="If true, the exchange self-energy is calculated approximatively with RI. "// &
943 "If false, the Hartree-Fock implementation in CP2K is used.", &
944 usage="RI_SIGMA_X", &
945 default_l_val=.true., &
946 lone_keyword_l_val=.true.)
947 CALL section_add_keyword(section, keyword)
948 CALL keyword_release(keyword)
949
950 CALL keyword_create(keyword, __location__, name="IC_CORR_LIST", &
951 description="List of image charge correction from a previous calculation to be applied in G0W0 "// &
952 "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
953 "occupied MOs. The start corresponds to the first corrected GW level.", &
954 usage="IC_CORR_LIST <REAL> ... <REAL>", &
955 default_r_vals=[-1.0_dp], &
956 type_of_var=real_t, n_var=-1, unit_str="eV")
957 CALL section_add_keyword(section, keyword)
958 CALL keyword_release(keyword)
959
960 CALL keyword_create(keyword, __location__, name="IC_CORR_LIST_BETA", &
961 description="IC_CORR_LIST for beta spins in case of open shell calculation.", &
962 usage="IC_CORR_LIST_BETA <REAL> ... <REAL>", &
963 default_r_vals=[-1.0_dp], &
964 type_of_var=real_t, n_var=-1, unit_str="eV")
965 CALL section_add_keyword(section, keyword)
966 CALL keyword_release(keyword)
967
968 CALL keyword_create(keyword, __location__, name="PERIODIC_CORRECTION", &
969 description="If true, the periodic correction scheme is used employing k-points. "// &
970 "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
971 "more accurate than the periodic correction.", &
972 usage="PERIODIC_CORRECTION", &
973 default_l_val=.false., &
974 lone_keyword_l_val=.true.)
975 CALL section_add_keyword(section, keyword)
976 CALL keyword_release(keyword)
977
978 CALL keyword_create(keyword, __location__, name="IMAGE_CHARGE_MODEL", &
979 variants=["IC"], &
980 description="If true, an image charge model is applied to mimic the renormalization of "// &
981 "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
982 "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
983 "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
984 "the normal atoms have to be used.", &
985 usage="IC TRUE", &
986 default_l_val=.false., &
987 lone_keyword_l_val=.true.)
988 CALL section_add_keyword(section, keyword)
989 CALL keyword_release(keyword)
990
991 CALL keyword_create(keyword, __location__, name="ANALYTIC_CONTINUATION", &
992 description="Defines which type of analytic continuation for the self energy is used", &
993 usage="ANALYTIC_CONTINUATION", &
994 enum_c_vals=s2a("TWO_POLE", "PADE"), &
995 enum_i_vals=[gw_two_pole_model, gw_pade_approx], &
996 enum_desc=s2a("Use 'two-pole' model.", &
997 "Use Pade approximation."), &
998 default_i_val=gw_pade_approx)
999 CALL section_add_keyword(section, keyword)
1000 CALL keyword_release(keyword)
1001
1002 CALL keyword_create(keyword, __location__, name="NPARAM_PADE", &
1003 description="Number of parameters for the Pade approximation "// &
1004 "when using the latter for the analytic continuation of the "// &
1005 "self energy. 16 parameters (corresponding to 8 poles) are "// &
1006 "are recommended.", &
1007 usage="NPARAM_PADE 16", &
1008 default_i_val=16)
1009 CALL section_add_keyword(section, keyword)
1010 CALL keyword_release(keyword)
1011
1012 CALL keyword_create(keyword, __location__, name="GAMMA_ONLY_SIGMA", &
1013 variants=["GAMMA"], &
1014 description="If true, the correlation self-energy is only computed at the Gamma point. "// &
1015 "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
1016 usage="GAMMA TRUE", &
1017 default_l_val=.false., &
1018 lone_keyword_l_val=.true.)
1019 CALL section_add_keyword(section, keyword)
1020 CALL keyword_release(keyword)
1021
1022 CALL keyword_create(keyword, __location__, name="UPDATE_XC_ENERGY", &
1023 description="If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
1024 "is corrected using exact exchange and the RPA correlation energy.", &
1025 usage="UPDATE_XC_ENERGY", &
1026 default_l_val=.false., &
1027 lone_keyword_l_val=.true.)
1028 CALL section_add_keyword(section, keyword)
1029 CALL keyword_release(keyword)
1030
1031 CALL keyword_create(keyword, __location__, name="KPOINTS_SELF_ENERGY", &
1032 description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
1033 "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
1034 "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
1035 usage="KPOINTS_SELF_ENERGY nx ny nz", repeats=.true., &
1036 n_var=3, type_of_var=integer_t, default_i_vals=[0, 0, 0])
1037 CALL section_add_keyword(section, keyword)
1038 CALL keyword_release(keyword)
1039
1040 CALL keyword_create(keyword, __location__, name="REGULARIZATION_MINIMAX", &
1041 description="Tikhonov regularization for computing weights of the Fourier transform "// &
1042 "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
1043 "grids with 20 or more points and a small range.", &
1044 usage="REGULARIZATION_MINIMAX 1.0E-6", &
1045 default_r_val=0.0_dp)
1046 CALL section_add_keyword(section, keyword)
1047 CALL keyword_release(keyword)
1048
1049 CALL keyword_create(keyword, __location__, name="SOC", &
1050 description="Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
1051 "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
1052 "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
1053 "parameters in Table I.", &
1054 usage="SOC", &
1055 enum_c_vals=s2a("NONE", "LDA", "PBE"), &
1056 enum_i_vals=[soc_none, soc_lda, soc_pbe], &
1057 enum_desc=s2a("No SOC.", &
1058 "Use parameters from LDA (PADE) pseudopotential.", &
1059 "Use parameters from PBE pseudopotential."), &
1060 default_i_val=soc_none)
1061 CALL section_add_keyword(section, keyword)
1062 CALL keyword_release(keyword)
1063
1064 CALL keyword_create(keyword, __location__, name="SOC_ENERGY_WINDOW", &
1065 description="For perturbative SOC calculation, only "// &
1066 "take frontier levels in an energy window "// &
1067 "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
1068 "into account for the diagonalization of H^GW,SOC.", &
1069 usage="SOC_ENERGY_WINDOW 20.0_eV", &
1070 default_r_val=cp_unit_to_cp2k(value=50.0_dp, unit_str="eV"), &
1071 unit_str="eV")
1072 CALL section_add_keyword(section, keyword)
1073 CALL keyword_release(keyword)
1074
1075 ! here we generate a subsection for the periodic GW correction
1076 CALL create_periodic_gw_correction_section(subsection)
1077 CALL section_add_subsection(section, subsection)
1078 CALL section_release(subsection)
1079
1080 ! here we generate a subsection for Bethe-Salpeter
1081 CALL create_bse_section(subsection, run_bse_from_band_structure_section=.false.)
1082 CALL section_add_subsection(section, subsection)
1083 CALL section_release(subsection)
1084
1085 ! here we generate a subsection for image charge calculations
1086 CALL create_ic_section(subsection)
1087 CALL section_add_subsection(section, subsection)
1088 CALL section_release(subsection)
1089
1090 ! here we generate a subsection for calculating the GW band structures
1091 CALL create_kpoint_set_section(subsection)
1092 CALL section_add_subsection(section, subsection)
1093 CALL section_release(subsection)
1094
1095 ! here we generate a subsection for additional printing
1096 CALL create_print_section(subsection)
1097 CALL section_add_subsection(section, subsection)
1098 CALL section_release(subsection)
1099
1100 END SUBROUTINE create_ri_g0w0
1101
1102! **************************************************************************************************
1103!> \brief ...
1104!> \param section ...
1105! **************************************************************************************************
1106 SUBROUTINE create_print_section(section)
1107 TYPE(section_type), POINTER :: section
1108
1109 TYPE(keyword_type), POINTER :: keyword
1110 TYPE(section_type), POINTER :: gw_dos_section, print_key
1111
1112 cpassert(.NOT. ASSOCIATED(section))
1113 NULLIFY (print_key, keyword)
1114 NULLIFY (gw_dos_section, keyword)
1115 CALL section_create(section, __location__, name="PRINT", &
1116 description="Section of possible print options specific for the GW code.", &
1117 n_keywords=0, n_subsections=2, repeats=.false.)
1118
1119 CALL cp_print_key_section_create(print_key, __location__, "LOCAL_BANDGAP", &
1120 description="Prints a local bandgap E_gap(r), derived from the local density of "// &
1121 "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1122 print_level=high_print_level, add_last=add_last_numeric, &
1123 filename="LOCAL_BANDGAP", &
1124 common_iter_levels=3)
1125
1126 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
1127 description="Energy window in the LDOS for searching the gap.", &
1128 usage="ENERGY_WINDOW 6.0", &
1129 default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="eV"), &
1130 unit_str="eV")
1131 CALL section_add_keyword(print_key, keyword)
1132 CALL keyword_release(keyword)
1133
1134 CALL keyword_create(keyword, __location__, name="ENERGY_SPACING", &
1135 description="Energy spacing of the LDOS for searching the gap.", &
1136 usage="ENERGY_SPACING 0.03", &
1137 default_r_val=cp_unit_to_cp2k(value=0.03_dp, unit_str="eV"), &
1138 unit_str="eV")
1139 CALL section_add_keyword(print_key, keyword)
1140 CALL keyword_release(keyword)
1141
1142 CALL keyword_create(keyword, __location__, name="LDOS_THRESHOLD_GAP", &
1143 description="Relative LDOS threshold that determines the local bandgap.", &
1144 usage="LDOS_THRESHOLD_GAP 0.1", &
1145 default_r_val=0.1_dp)
1146 CALL section_add_keyword(print_key, keyword)
1147 CALL keyword_release(keyword)
1148
1149 CALL keyword_create(keyword, __location__, name="STRIDE", &
1150 description="The stride (X,Y,Z) used to write the cube file "// &
1151 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1152 " 1 number valid for all components.", &
1153 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1154 CALL section_add_keyword(print_key, keyword)
1155 CALL keyword_release(keyword)
1156
1157 CALL section_add_subsection(section, print_key)
1158 CALL section_release(print_key)
1159
1160 CALL section_create(gw_dos_section, __location__, name="GW_DOS", &
1161 description="Section for printing the spectral function.", &
1162 n_keywords=6, n_subsections=0, repeats=.false.)
1163
1164 CALL keyword_create(keyword, __location__, name="LOWER_BOUND", &
1165 description="Lower bound for GW-DOS in eV.", &
1166 usage="LOWER_BOUND -20.0", &
1167 default_r_val=cp_unit_to_cp2k(value=-20.0_dp, unit_str="eV"), &
1168 unit_str="eV")
1169 CALL section_add_keyword(gw_dos_section, keyword)
1170 CALL keyword_release(keyword)
1171
1172 CALL keyword_create(keyword, __location__, name="UPPER_BOUND", &
1173 description="Upper bound for GW-DOS in eV.", &
1174 usage="UPPER_BOUND 5.0", &
1175 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1176 unit_str="eV")
1177 CALL section_add_keyword(gw_dos_section, keyword)
1178 CALL keyword_release(keyword)
1179
1180 CALL keyword_create(keyword, __location__, name="STEP", &
1181 description="Difference of two consecutive energy levels for GW-DOS.", &
1182 usage="STEP 0.1", &
1183 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1184 unit_str="eV")
1185 CALL section_add_keyword(gw_dos_section, keyword)
1186 CALL keyword_release(keyword)
1187
1188 CALL keyword_create(keyword, __location__, name="MIN_LEVEL_SPECTRAL", &
1189 description="Lowest energy level to print the self energy to files.", &
1190 usage="MIN_LEVEL_SPECTRAL 3", &
1191 default_i_val=1)
1192 CALL section_add_keyword(gw_dos_section, keyword)
1193 CALL keyword_release(keyword)
1194
1195 CALL keyword_create(keyword, __location__, name="MAX_LEVEL_SPECTRAL", &
1196 description="Highest energy level to print the self energy to files.", &
1197 usage="MAX_LEVEL_SPECTRAL 6", &
1198 default_i_val=0)
1199 CALL section_add_keyword(gw_dos_section, keyword)
1200 CALL keyword_release(keyword)
1201
1202 CALL keyword_create(keyword, __location__, name="MIN_LEVEL_SELF_ENERGY", &
1203 description="Lowest energy level to print the self energy to files.", &
1204 usage="MIN_LEVEL_SELF_ENERGY 3", &
1205 default_i_val=1)
1206 CALL section_add_keyword(gw_dos_section, keyword)
1207 CALL keyword_release(keyword)
1208
1209 CALL keyword_create(keyword, __location__, name="MAX_LEVEL_SELF_ENERGY", &
1210 description="Highest energy level to print the self energy to files.", &
1211 usage="MAX_LEVEL_SELF_ENERGY 6", &
1212 default_i_val=0)
1213 CALL section_add_keyword(gw_dos_section, keyword)
1214 CALL keyword_release(keyword)
1215
1216 CALL keyword_create(keyword, __location__, name="BROADENING", &
1217 description="Broadening parameter for spectral function.", &
1218 usage="BROADENING 0.001", &
1219 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1220 unit_str="eV")
1221 CALL section_add_keyword(gw_dos_section, keyword)
1222 CALL keyword_release(keyword)
1223
1224 CALL section_add_subsection(section, gw_dos_section)
1225 CALL section_release(gw_dos_section)
1226
1227 END SUBROUTINE create_print_section
1228
1229! **************************************************************************************************
1230!> \brief ...
1231!> \param section ...
1232! **************************************************************************************************
1233 SUBROUTINE create_periodic_gw_correction_section(section)
1234 TYPE(section_type), POINTER :: section
1235
1236 TYPE(keyword_type), POINTER :: keyword
1237
1238 cpassert(.NOT. ASSOCIATED(section))
1239 CALL section_create(section, __location__, name="PERIODIC_CORRECTION", &
1240 description="Parameters influencing correction for periodic GW. Old method, "// &
1241 "not recommended to use", &
1242 n_keywords=12, n_subsections=1, repeats=.false.)
1243
1244 NULLIFY (keyword)
1245
1246 CALL keyword_create(keyword, __location__, name="KPOINTS", &
1247 description="Specify number of k-points for a single k-point grid. Internally, a "// &
1248 "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1249 "point is excluded from the k-point mesh.", &
1250 usage="KPOINTS nx ny nz", repeats=.true., &
1251 n_var=3, type_of_var=integer_t, default_i_vals=[16, 16, 16])
1252 CALL section_add_keyword(section, keyword)
1253 CALL keyword_release(keyword)
1254
1255 CALL keyword_create(keyword, __location__, name="NUM_KP_GRIDS", &
1256 description="Number of k-point grids around the Gamma point with different resolution. "// &
1257 "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1258 "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1259 "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1260 usage="NUM_KP_GRIDS 5", &
1261 default_i_val=1)
1262 CALL section_add_keyword(section, keyword)
1263 CALL keyword_release(keyword)
1264
1265 CALL keyword_create(keyword, __location__, name="EPS_KPOINT", &
1266 description="If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1267 "neglected since the Gamma point is not included in the periodic correction.", &
1268 usage="EPS_KPOINT 1.0E-4", &
1269 default_r_val=1.0e-05_dp)
1270 CALL section_add_keyword(section, keyword)
1271 CALL keyword_release(keyword)
1272
1273 CALL keyword_create(keyword, __location__, name="MO_COEFF_GAMMA", &
1274 description="If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1275 "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1276 "expensive. It should be okay to use the Gamma MO coefficients.", &
1277 usage="MO_COEFF_GAMMA", &
1278 default_l_val=.true., &
1279 lone_keyword_l_val=.true.)
1280 CALL section_add_keyword(section, keyword)
1281 CALL keyword_release(keyword)
1282
1283 CALL keyword_create(keyword, __location__, name="AVERAGE_DEGENERATE_LEVELS", &
1284 variants=["ADL"], &
1285 description="If true, the correlation self-energy of degenerate levels is averaged.", &
1286 usage="AVERAGE_DEGENERATE_LEVELS", &
1287 default_l_val=.true., &
1288 lone_keyword_l_val=.true.)
1289 CALL section_add_keyword(section, keyword)
1290 CALL keyword_release(keyword)
1291
1292 CALL keyword_create(keyword, __location__, name="EPS_EIGENVAL", &
1293 description="Threshold for considering levels as degenerate. Unit: Hartree.", &
1294 usage="EPS_EIGENVAL 1.0E-5", &
1295 default_r_val=2.0e-04_dp)
1296 CALL section_add_keyword(section, keyword)
1297 CALL keyword_release(keyword)
1298
1299 CALL keyword_create(keyword, __location__, name="EXTRAPOLATE_KPOINTS", &
1300 variants=["EXTRAPOLATE"], &
1301 description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1302 "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1303 usage="EXTRAPOLATE_KPOINTS FALSE", &
1304 default_l_val=.true., &
1305 lone_keyword_l_val=.true.)
1306 CALL section_add_keyword(section, keyword)
1307 CALL keyword_release(keyword)
1308
1309 CALL keyword_create(keyword, __location__, name="DO_AUX_BAS_GW", &
1310 description="If true, use a different basis for the periodic correction. This can be necessary "// &
1311 "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1312 "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1313 "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1314 usage="DO_AUX_BAS_GW TRUE", &
1315 default_l_val=.false., &
1316 lone_keyword_l_val=.true.)
1317 CALL section_add_keyword(section, keyword)
1318 CALL keyword_release(keyword)
1319
1320 CALL keyword_create(keyword, __location__, name="FRACTION_AUX_MOS", &
1321 description="Fraction how many MOs are used in the auxiliary basis.", &
1322 usage="FRACTION_AUX_MOS 0.6", &
1323 default_r_val=0.5_dp)
1324 CALL section_add_keyword(section, keyword)
1325 CALL keyword_release(keyword)
1326
1327 CALL keyword_create(keyword, __location__, name="NUM_OMEGA_POINTS", &
1328 description="Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1329 "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1330 usage="NUM_OMEGA_POINTS 200", &
1331 default_i_val=300)
1332 CALL section_add_keyword(section, keyword)
1333 CALL keyword_release(keyword)
1334
1335 END SUBROUTINE create_periodic_gw_correction_section
1336
1337! **************************************************************************************************
1338!> \brief The &BSE section, built once under RI_RPA%GW and once under PROPERTIES
1339!> \param section the section, created here
1340!> \param run_bse_from_band_structure_section .TRUE. for the copy under PROPERTIES, .FALSE. for the one under RI_RPA%GW;
1341!> selects the sentence of the description that names the GW behind the section
1342! **************************************************************************************************
1343 SUBROUTINE create_bse_section(section, run_bse_from_band_structure_section)
1344 TYPE(section_type), POINTER :: section
1345 LOGICAL, INTENT(IN) :: run_bse_from_band_structure_section
1346
1347 CHARACTER(LEN=:), ALLOCATABLE :: where_from
1348 TYPE(keyword_type), POINTER :: keyword
1349 TYPE(section_type), POINTER :: subsection
1350
1351 cpassert(.NOT. ASSOCIATED(section))
1352 IF (run_bse_from_band_structure_section) THEN
1353 where_from = "This section runs the BSE on the quasiparticle energies, the static screened "// &
1354 "interaction and the RI integrals of the low-scaling GW of PROPERTIES%BANDSTRUCTURE%GW "// &
1355 "(three-center RI integrals in the atomic-orbital basis; \‍[Wilhelm2021\‍]), which must be "// &
1356 "present in the same input and must not use RI_RS; its CUTOFF_RADIUS_RI and RI basis set "// &
1357 "are convergence parameters of PROPERTIES%BSE as well. "// &
1358 "The same section under XC%WF_CORRELATION%RI_RPA%GW "// &
1359 "runs the BSE on the $O(N^4)$-scaling GW of RI_RPA%GW (molecular-orbital basis; "// &
1360 "\‍[Wilhelm2016a\‍]) instead. Both sections treat non-periodic systems only."
1361 ELSE
1362 where_from = "This section runs the BSE on the $O(N^4)$-scaling GW of RI_RPA%GW (molecular-orbital "// &
1363 "basis; \‍[Wilhelm2016a\‍]), which provides the quasiparticle energies and the screening. "// &
1364 "The same section under PROPERTIES runs the BSE on the "// &
1365 "low-scaling GW of PROPERTIES%BANDSTRUCTURE%GW (three-center RI integrals in the "// &
1366 "atomic-orbital basis; \‍[Wilhelm2021\‍]) instead. Both sections treat non-periodic "// &
1367 "systems only."
1368 END IF
1369 CALL section_create(section, __location__, name="BSE", &
1370 description="Parameters for a calculation solving the Bethe-Salpeter equation "// &
1371 "(BSE) for electronic excitations. The full BSE "// &
1372 "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1373 "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1374 "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1375 "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1376 "enables, for example, the computation of electronic excitation energies $\Omega^{(n)}$ "// &
1377 "as well as optical properties. The BSE can be solved by diagonalizing "// &
1378 "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1379 "Reference: Eq. (8) (the full BSE), Eq. (10) (the matrix elements A and B with the "// &
1380 "singlet and triplet prefactors) and Eq. (18) (TDA) in \‍[Graml2026\‍]."// &
1381 newline//newline//where_from, citations=[wilhelm2016a, wilhelm2021, graml2026], &
1382 n_keywords=9, n_subsections=4, repeats=.false.)
1383
1384 NULLIFY (keyword)
1385
1386 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1387 description="Activates BSE calculations.", &
1388 usage="&BSE .TRUE.", &
1389 default_l_val=.false., lone_keyword_l_val=.true.)
1390 CALL section_add_keyword(section, keyword)
1391 CALL keyword_release(keyword)
1392
1393 CALL keyword_create(keyword, __location__, name="SPIN_CONFIG", &
1394 description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1395 usage="SPIN_CONFIG TRIPLET", &
1396 enum_c_vals=s2a("SINGLET", "TRIPLET"), &
1397 enum_i_vals=[bse_singlet, bse_triplet], &
1398 enum_desc=s2a("Computes singlet excitations.", &
1399 "Computes triplet excitations."), &
1400 default_i_val=bse_singlet)
1401 CALL section_add_keyword(section, keyword)
1402 CALL keyword_release(keyword)
1403
1404 CALL keyword_create(keyword, __location__, name="BSE_DIAG_METHOD", &
1405 description="Method for BSE calculations. "// &
1406 "Choose between full or iterative diagonalization.", &
1407 usage="BSE_DIAG_METHOD FULLDIAG", &
1408 enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), &
1409 enum_i_vals=[bse_fulldiag, bse_iterdiag], &
1410 enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1411 "Block Davidson iteration for the lowest NUM_EXC_EN excitations, "// &
1412 "applying the BSE matrices without forming them; settings in BSE_ITERAT."), &
1413 default_i_val=bse_fulldiag)
1414 CALL section_add_keyword(section, keyword)
1415 CALL keyword_release(keyword)
1416
1417 CALL keyword_create(keyword, __location__, name="TDA", &
1418 description="Level of approximation applied to BSE calculations. "// &
1419 "Choose between Tamm Dancoff approximation (TDA) and/or diagonalization of the full ABBA-matrix.", &
1420 usage="TDA ON", &
1421 enum_c_vals=s2a("ON", "OFF", "TDA+ABBA"), &
1422 enum_i_vals=[bse_tda, bse_abba, bse_both], &
1423 enum_desc=s2a("The TDA is applied, i.e. B=0.", &
1424 "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1425 "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1426 default_i_val=bse_tda)
1427 CALL section_add_keyword(section, keyword)
1428 CALL keyword_release(keyword)
1429
1430 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_OCC", &
1431 description="Remove all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1432 "to HOMO level larger than the given energy cutoff, i.e. "// &
1433 "$\varepsilon_i\in[\varepsilon_{i=\text{HOMO}}^{DFT}-E_\text{cut}^\text{occ},\varepsilon_{i=\text{HOMO}}^{DFT}]$. "// &
1434 "The cutoff is applied to the DFT eigenvalues, also when the BSE takes quasiparticle "// &
1435 "energies from the GW. "// &
1436 "Can be used to accelerate runtime and reduce memory consumption.", &
1437 usage="ENERGY_CUTOFF_OCC 10.0", unit_str="eV", &
1438 type_of_var=real_t, default_r_val=-1.0_dp)
1439 CALL section_add_keyword(section, keyword)
1440 CALL keyword_release(keyword)
1441
1442 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_EMPTY", &
1443 description="Remove all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1444 "to LUMO level larger than the given energy cutoff, i.e. "// &
1445 "$\varepsilon_a\in[\varepsilon_{a=\text{LUMO}}^{DFT},\varepsilon_{a=\text{LUMO}}^{DFT}+E_\text{cut}^\text{empty}]$. "// &
1446 "The cutoff is applied to the DFT eigenvalues, also when the BSE takes quasiparticle "// &
1447 "energies from the GW. "// &
1448 "Can be used to accelerate runtime and reduce memory consumption.", &
1449 usage="ENERGY_CUTOFF_EMPTY 10.0", unit_str="eV", &
1450 type_of_var=real_t, default_r_val=-1.0_dp)
1451 CALL section_add_keyword(section, keyword)
1452 CALL keyword_release(keyword)
1453
1454 CALL keyword_create(keyword, __location__, name="MEMORY_PER_PROC", &
1455 description="Memory per MPI rank in GB available to the BSE, the counterpart of "// &
1456 "MEMORY_PER_PROC in the GW section. -1: detected when the BSE first needs it, as the "// &
1457 "memory the rank holds plus 80 percent of the free memory of the node divided by its "// &
1458 "ranks. Every memory-heavy step takes what is left after the memory the rank holds "// &
1459 "at that moment: under PROPERTIES the three-center integrals are transformed in "// &
1460 "batches of RI atoms that fit, down to one atom per batch; with ITERDIAG the "// &
1461 "subspace ceiling and the matvec blocks are lowered to fit; with FULLDIAG the "// &
1462 "memory of the BSE matrices is fixed by the active window, and the run stops before "// &
1463 "the GW when it does not fit.", &
1464 usage="MEMORY_PER_PROC 8.0", &
1465 default_r_val=-1.0_dp)
1466 CALL section_add_keyword(section, keyword)
1467 CALL keyword_release(keyword)
1468
1469 CALL keyword_create(keyword, __location__, name="BSE_DEBUG_PRINT", &
1470 description="Activates debug print statements in the BSE calculation.", &
1471 usage="BSE_DEBUG_PRINT .TRUE.", &
1472 default_l_val=.false., lone_keyword_l_val=.true.)
1473 CALL section_add_keyword(section, keyword)
1474 CALL keyword_release(keyword)
1475
1476 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC", &
1477 description="Number of printed excitation levels with respective "// &
1478 "energies and oscillator strengths. Does not affect computation time.", &
1479 usage="NUM_PRINT_EXC 25", &
1480 default_i_val=25)
1481 CALL section_add_keyword(section, keyword)
1482 CALL keyword_release(keyword)
1483
1484 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC_DESCR", &
1485 description="Number of excitation levels for which the exciton "// &
1486 "descriptors are computed. Negative or too large "// &
1487 "NUM_PRINT_EXC_DESCR defaults to NUM_PRINT_EXC.", &
1488 usage="NUM_PRINT_EXC_DESCR 5", &
1489 default_i_val=0)
1490 CALL section_add_keyword(section, keyword)
1491 CALL keyword_release(keyword)
1492
1493 CALL keyword_create(keyword, __location__, name="PRINT_DIRECTIONAL_EXC_DESCR", &
1494 description="Activates printing of exciton descriptors per direction.", &
1495 usage="PRINT_DIRECTIONAL_EXC_DESCR .TRUE.", &
1496 default_l_val=.false., lone_keyword_l_val=.true.)
1497 CALL section_add_keyword(section, keyword)
1498 CALL keyword_release(keyword)
1499
1500 CALL keyword_create(keyword, __location__, name="PRINT_DIRECTIONAL_CROSSCORRELATION", &
1501 description="Prints the electron-hole crosscorrelation matrix as part of the "// &
1502 "exciton descriptors per direction. Only active together with "// &
1503 "PRINT_DIRECTIONAL_EXC_DESCR.", &
1504 usage="PRINT_DIRECTIONAL_CROSSCORRELATION .FALSE.", &
1505 default_l_val=.true., lone_keyword_l_val=.true.)
1506 CALL section_add_keyword(section, keyword)
1507 CALL keyword_release(keyword)
1508
1509 CALL keyword_create(keyword, __location__, name="EPS_X", &
1510 description="Threshold for printing contributions of singleparticle "// &
1511 "transitions, i.e. elements of the eigenvectors $X_{ia}^{(n)}$ and $Y_{ia}^{(n)}$.", &
1512 usage="EPS_X 0.1", &
1513 type_of_var=real_t, default_r_val=0.1_dp)
1514 CALL section_add_keyword(section, keyword)
1515 CALL keyword_release(keyword)
1516
1517 CALL keyword_create(keyword, __location__, name="USE_KS_ENERGIES", &
1518 description="Uses KS energies instead of GW quasiparticle energies.", &
1519 usage="USE_KS_ENERGIES .TRUE.", &
1520 default_l_val=.false., lone_keyword_l_val=.true.)
1521 CALL section_add_keyword(section, keyword)
1522 CALL keyword_release(keyword)
1523
1524 NULLIFY (subsection)
1525 CALL create_bse_screening_section(subsection)
1526 CALL section_add_subsection(section, subsection)
1527 CALL section_release(subsection)
1528
1529 NULLIFY (subsection)
1530 CALL create_bse_iterat_section(subsection)
1531 CALL section_add_subsection(section, subsection)
1532 CALL section_release(subsection)
1533
1534 NULLIFY (subsection)
1535 CALL create_bse_spectrum_section(subsection)
1536 CALL section_add_subsection(section, subsection)
1537 CALL section_release(subsection)
1538
1539 NULLIFY (subsection)
1540 CALL create_bse_nto_section(subsection)
1541 CALL section_add_subsection(section, subsection)
1542 CALL section_release(subsection)
1543
1544 END SUBROUTINE create_bse_section
1545
1546 SUBROUTINE create_bse_screening_section(section)
1547 TYPE(section_type), POINTER :: section
1548
1549 TYPE(keyword_type), POINTER :: keyword
1550
1551 cpassert(.NOT. ASSOCIATED(section))
1552
1553 CALL section_create(section, __location__, name="SCREENING_IN_W", &
1554 description="Screening $\epsilon$ applied to $W(\omega=0)=\epsilon^{-1}(\omega=0) v $ "// &
1555 "in the BSE calculation. Besides default BSE, i.e. $W_0$ (screening with DFT energies), "// &
1556 "a fixed $\alpha = \epsilon^{-1}(\omega)$ can be applied, which is similar to the mixing "// &
1557 "parameter for hybrid functionals in LR-TDDFT. In addition, the keywords TDHF "// &
1558 "(no screening - $\alpha = 1$) and RPA (infinite screening - $\alpha = 0$) can be applied.", &
1559 n_keywords=2, n_subsections=0, repeats=.false.)
1560
1561 NULLIFY (keyword)
1562
1563 CALL keyword_create( &
1564 keyword, __location__, name="_SECTION_PARAMETERS_", &
1565 description="Shortcut for the most common functional combinations.", &
1566 usage="&xc_functional BLYP", &
1567 enum_c_vals=s2a("W_0", "TDHF", "RPA", "ALPHA"), &
1568 enum_i_vals=[bse_screening_w0, bse_screening_tdhf, bse_screening_rpa, bse_screening_alpha], &
1569 enum_desc=s2a("The Coulomb interaction is screened by applying DFT energies "// &
1570 "$\varepsilon_p^{DFT}$, which is typically used for GW-BSE and "// &
1571 "often labeled as $W_0$.", &
1572 "The Coulomb interaction is not screened, i.e. $W_{pq,rs}(\omega=0) "// &
1573 "\rightarrow v_{pq,rs}$ enters.", &
1574 "Infinite screening is applied, i.e. $W_{pq,rs}(\omega=0) \rightarrow 0$.", &
1575 "Arbitrary screening parameter. Specify within section."), &
1576 default_i_val=bse_screening_w0, &
1577 lone_keyword_i_val=bse_screening_w0)
1578 CALL section_add_keyword(section, keyword)
1579 CALL keyword_release(keyword)
1580
1581 CALL keyword_create(keyword, __location__, name="ALPHA", &
1582 description="Screening parameter similar to the mixing in hybrid functionals used in TDDFT. "// &
1583 "$\alpha$ mimicks the screening $\epsilon^{-1}(\omega)$ and enforces $W = \alpha v$ "// &
1584 "in the BSE calculation.", &
1585 usage="ALPHA 0.25", &
1586 type_of_var=real_t, default_r_val=-1.00_dp)
1587 CALL section_add_keyword(section, keyword)
1588 CALL keyword_release(keyword)
1589
1590 END SUBROUTINE create_bse_screening_section
1591
1592 SUBROUTINE create_bse_nto_section(print_key)
1593 TYPE(section_type), POINTER :: print_key
1594
1595 TYPE(keyword_type), POINTER :: keyword
1596
1597 cpassert(.NOT. ASSOCIATED(print_key))
1598
1599 CALL cp_print_key_section_create(print_key, __location__, name="NTO_ANALYSIS", &
1600 description="Perform a natural transition orbital analysis, i.e. the transition density matrix "// &
1601 "$T^{(n)}=\left( \begin{array}{cc}0& {X}^{(n)}\\ \left({Y}^{(n)} \right)^T & 0\end{array} \right)$ "// &
1602 "is decomposed into its singular values "// &
1603 "$T^{(n)} = {U}^{(n)} {\Lambda^{(n)}} \left({V}^{(n)}\right)^T$ "// &
1604 "in order to compute the NTO pairs "// &
1605 "$\phi_I^{(n)}(\mathbf{r}_e) = \sum_{p=1}^{N_b} \varphi_p(\mathbf{r}_e) V_{p,I}^{(n)}$ for the electron and "// &
1606 "$\chi_I^{(n)}(\mathbf{r}_h) = \sum_{q=1}^{N_b} \varphi_q(\mathbf{r}_h) U_{q,I}^{(n)}$ for the hole.", &
1607 print_level=debug_print_level + 1, & ! Corresponds to "off" as default behavior
1608 filename="BSE-NTO_ANALYSIS") ! All other print levels will trigger the analysis
1609 ! cf. input/cp_output_handling.F:cp_print_key_section_create
1610
1611 NULLIFY (keyword)
1612 CALL keyword_create(keyword, __location__, name="EPS_NTO_EIGVAL", &
1613 description="Threshold for NTO eigenvalues, i.e. only "// &
1614 "${\left(\lambda_I^{(n)}\right)}^2$ > EPS_NTO_EIGVAL are considered.", &
1615 usage="EPS_NTO_EIGVAL 0.01", &
1616 n_var=1, &
1617 type_of_var=real_t, &
1618 default_r_val=0.01_dp)
1619 CALL section_add_keyword(print_key, keyword)
1620 CALL keyword_release(keyword)
1621
1622 CALL keyword_create(keyword, __location__, name="EPS_OSC_STR", &
1623 description="Threshold of oscillator strengths $f^{(n)}$ for an excitation level. "// &
1624 "In case, the excitation level n has a smaller oscillator strength, the "// &
1625 "NTOs for this excitation level are not printed.", &
1626 usage="EPS_OSC_STR 0.01", &
1627 n_var=1, &
1628 type_of_var=real_t, &
1629 default_r_val=-1.0_dp)
1630 CALL section_add_keyword(print_key, keyword)
1631 CALL keyword_release(keyword)
1632
1633 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC_NTOS", &
1634 description="Number of excitation level $n$ up to which NTOs are printed. "// &
1635 "By default, this is set to NUM_PRINT_EXC. Negative or too large "// &
1636 "NUM_PRINT_EXC_NTOS defaults to NUM_PRINT_EXC.", &
1637 usage="NUM_PRINT_EXC_NTOS 5", &
1638 n_var=1, &
1639 type_of_var=integer_t, &
1640 default_i_val=-1)
1641 CALL section_add_keyword(print_key, keyword)
1642 CALL keyword_release(keyword)
1643
1644 CALL keyword_create(keyword, __location__, name="STATE_LIST", &
1645 description="Specifies a list of excitation levels $n$ for which NTOs are printed. "// &
1646 "Overrides NUM_PRINT_EXC_NTOS.", &
1647 usage="STATE_LIST {integer} {integer} .. {integer}", &
1648 n_var=-1, type_of_var=integer_t)
1649 CALL section_add_keyword(print_key, keyword)
1650 CALL keyword_release(keyword)
1651
1652 CALL keyword_create(keyword, __location__, name="CUBE_FILES", &
1653 description="Print NTOs on Cube Files", &
1654 usage="CUBE_FILES {logical}", repeats=.false., n_var=1, &
1655 default_l_val=.true., lone_keyword_l_val=.true., type_of_var=logical_t)
1656 CALL section_add_keyword(print_key, keyword)
1657 CALL keyword_release(keyword)
1658
1659 CALL keyword_create(keyword, __location__, name="STRIDE", &
1660 description="The stride (X,Y,Z) used to write the cube file "// &
1661 "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1662 " 1 number valid for all components.", &
1663 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1664 CALL section_add_keyword(print_key, keyword)
1665 CALL keyword_release(keyword)
1666
1667 CALL keyword_create(keyword, __location__, name="APPEND", &
1668 description="append the cube files when they already exist", &
1669 default_l_val=.false., lone_keyword_l_val=.true.)
1670 CALL section_add_keyword(print_key, keyword)
1671 CALL keyword_release(keyword)
1672
1673 END SUBROUTINE create_bse_nto_section
1674
1675 SUBROUTINE create_bse_spectrum_section(section)
1676 TYPE(section_type), POINTER :: section
1677
1678 TYPE(keyword_type), POINTER :: keyword
1679
1680 cpassert(.NOT. ASSOCIATED(section))
1681 CALL section_create(section, __location__, name="BSE_SPECTRUM", &
1682 description="Parameters influencing the output of the optical absorption spectrum, i.e. "// &
1683 "the dynamical dipole polarizability tensor $\alpha_{\mu,\mu'}(\omega)$ "// &
1684 "($\mu,\mu'\in\{x,y,z\}$), obtained from a BSE calculation, which is defined as "// &
1685 "$ \alpha_{\mu,\mu'}(\omega) = \sum_n \frac{2 E^{(n)} d^{(n)}_{\mu} d^{(n)}_{\mu'}} "// &
1686 "{(\omega+i\eta)^2-\left(\Omega^{(n)}\right)^2} $. "// &
1687 "The printed file will contain the specified frequency range $\omega$ and the "// &
1688 "corresponding imaginary part of the average $\bar{\alpha}(\omega)=\frac{1}{3}\mathrm{Tr} "// &
1689 "\left[ \alpha_{\mu,\mu'}(\omega)\right]$ as well as of the elements of $\alpha_{\mu,\mu'}(\omega)$.", &
1690 n_keywords=9, n_subsections=0, repeats=.false.)
1691
1692 NULLIFY (keyword)
1693
1694 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1695 description="Activates printing of optical absorption spectrum from the BSE calculation.", &
1696 usage="&BSE .TRUE.", &
1697 default_l_val=.false., lone_keyword_l_val=.true.)
1698 CALL section_add_keyword(section, keyword)
1699 CALL keyword_release(keyword)
1700
1701 CALL keyword_create(keyword, __location__, name="FREQUENCY_STEP_SIZE", &
1702 description="Step size of frequencies for the optical absorption spectrum.", &
1703 usage="FREQUENCY_STEP_SIZE 0.1", unit_str="eV", &
1704 type_of_var=real_t, &
1705 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"))
1706 CALL section_add_keyword(section, keyword)
1707 CALL keyword_release(keyword)
1708
1709 CALL keyword_create(keyword, __location__, name="FREQUENCY_STARTING_POINT", &
1710 description="First frequency to print in the optical absorption spectrum.", &
1711 usage="FREQUENCY_STARTING_POINT 0", unit_str="eV", &
1712 type_of_var=real_t, default_r_val=0.0_dp)
1713 CALL section_add_keyword(section, keyword)
1714 CALL keyword_release(keyword)
1715
1716 CALL keyword_create(keyword, __location__, name="FREQUENCY_END_POINT", &
1717 description="Last frequency to print in the optical absorption spectrum.", &
1718 usage="FREQUENCY_END_POINT 0", unit_str="eV", &
1719 type_of_var=real_t, &
1720 default_r_val=cp_unit_to_cp2k(value=100.0_dp, unit_str="eV"))
1721 CALL section_add_keyword(section, keyword)
1722 CALL keyword_release(keyword)
1723
1724 CALL keyword_create(keyword, __location__, name="ETA_LIST", &
1725 description="List of broadening of the peaks in the optical absorption spectrum.", &
1726 usage="ETA_LIST 0.01 ...", unit_str="eV", &
1727 default_r_vals=[cp_unit_to_cp2k(value=0.01_dp, unit_str="eV")], &
1728 type_of_var=real_t, n_var=-1)
1729 CALL section_add_keyword(section, keyword)
1730 CALL keyword_release(keyword)
1731
1732 END SUBROUTINE create_bse_spectrum_section
1733
1734! **************************************************************************************************
1735!> \brief ...
1736!> \param section ...
1737! **************************************************************************************************
1738 SUBROUTINE create_bse_iterat_section(section)
1739 TYPE(section_type), POINTER :: section
1740
1741 TYPE(keyword_type), POINTER :: keyword
1742
1743 cpassert(.NOT. ASSOCIATED(section))
1744 CALL section_create(section, __location__, name="BSE_ITERAT", &
1745 description="Parameters of the iterative (block Davidson) solution of the "// &
1746 "Bethe-Salpeter equation for the lowest excitations, which is invoked by "// &
1747 "BSE_DIAG_METHOD ITERDIAG.", &
1748 n_keywords=8, n_subsections=0, repeats=.false.)
1749
1750 NULLIFY (keyword)
1751
1752 CALL keyword_create(keyword, __location__, name="NUM_EXC_EN", &
1753 description="Number of lowest excitation energies computed and printed. "// &
1754 "The absorption spectrum of BSE_SPECTRUM sums over these states only.", &
1755 usage="NUM_EXC_EN 10", &
1756 default_i_val=10)
1757 CALL section_add_keyword(section, keyword)
1758 CALL keyword_release(keyword)
1759
1760 CALL keyword_create(keyword, __location__, name="NUM_BUFFER_STATES", &
1761 description="States carried above NUM_EXC_EN so that a degenerate group at the "// &
1762 "upper boundary converges as a whole. They are not printed and need not converge.", &
1763 usage="NUM_BUFFER_STATES 4", &
1764 default_i_val=4)
1765 CALL section_add_keyword(section, keyword)
1766 CALL keyword_release(keyword)
1767
1768 CALL keyword_create(keyword, __location__, name="NUM_GUESS_TRANSITIONS", &
1769 description="Number of transitions with the lowest diagonal on which A (and B) "// &
1770 "are built exactly and diagonalized for the initial guess. Its eigenvalues bound "// &
1771 "the true energies from above and are checked against the converged ones. "// &
1772 "0: unit vectors on the lowest diagonal entries. The default is large because "// &
1773 "the block is cheap against the solver's iterations and a large block also seeds "// &
1774 "excitations built from transitions far up the diagonal ordering. Memory: the "// &
1775 "square of this number in doubles per MPI rank.", &
1776 usage="NUM_GUESS_TRANSITIONS 512", &
1777 default_i_val=512)
1778 CALL section_add_keyword(section, keyword)
1779 CALL keyword_release(keyword)
1780
1781 CALL keyword_create(keyword, __location__, name="BLOCK_SIZE", &
1782 description="Maximum number of correction vectors (and kernel applications) "// &
1783 "added to the subspace per iteration. -1: 32, or the number of tracked states "// &
1784 "if fewer. Measured on a 200-state nanographene: 32 within 5 % of the best "// &
1785 "width, 8 twice as slow.", &
1786 usage="BLOCK_SIZE 8", &
1787 default_i_val=-1)
1788 CALL section_add_keyword(section, keyword)
1789 CALL keyword_release(keyword)
1790
1791 CALL keyword_create(keyword, __location__, name="MAX_SUBSPACE_FACTOR", &
1792 description="Subspace ceiling in units of (NUM_EXC_EN+NUM_BUFFER_STATES) before a "// &
1793 "thick restart, lowered to what MEMORY_PER_PROC of the BSE section leaves; -1 starts "// &
1794 "from 20.", &
1795 usage="MAX_SUBSPACE_FACTOR 5", &
1796 default_i_val=10)
1797 CALL section_add_keyword(section, keyword)
1798 CALL keyword_release(keyword)
1799
1800 CALL keyword_create(keyword, __location__, name="MATVEC_BLOCK_COLUMNS", &
1801 description="Trial vectors the kernel applies per pass. The replicated work "// &
1802 "arrays of one pass are n_arrays*N_ov*MATVEC_BLOCK_COLUMNS doubles, n_arrays 3 for "// &
1803 "the TDA and 4 otherwise. Never more than the columns of the call. Measured: flat "// &
1804 "from 8 to 64, up to 28x slower in the gather at 128 and above. -1: as many as "// &
1805 "the memory MEMORY_PER_PROC of the BSE section leaves allows.", &
1806 usage="MATVEC_BLOCK_COLUMNS 32", &
1807 default_i_val=32)
1808 CALL section_add_keyword(section, keyword)
1809 CALL keyword_release(keyword)
1810
1811 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1812 description="Maximum number of Davidson iterations. The calculation aborts if it "// &
1813 "is reached before convergence.", &
1814 usage="MAX_ITER 100", &
1815 default_i_val=100)
1816 CALL section_add_keyword(section, keyword)
1817 CALL keyword_release(keyword)
1818
1819 CALL keyword_create(keyword, __location__, name="CONVERGENCE_CRITERION", &
1820 description="Which of EPS_ENERGY (change of each excitation energy between "// &
1821 "iterations) and EPS_RES (residual norm of each state) must hold.", &
1822 usage="CONVERGENCE_CRITERION AND", &
1823 enum_c_vals=s2a("EN", "RES", "OR", "AND"), &
1824 enum_i_vals=[bse_iter_en_cond, bse_iter_res_cond, bse_iter_or_cond, &
1825 bse_iter_and_cond], &
1826 enum_desc=s2a("The energy criterion EPS_ENERGY has to hold.", &
1827 "The residual criterion EPS_RES has to hold.", &
1828 "One of the two criteria has to hold.", &
1829 "Both criteria have to hold."), &
1830 default_i_val=bse_iter_and_cond)
1831 CALL section_add_keyword(section, keyword)
1832 CALL keyword_release(keyword)
1833
1834 CALL keyword_create(keyword, __location__, name="EPS_RES", &
1835 description="Threshold on the Euclidean residual norm of every requested state "// &
1836 "(atomic units). Controls the eigenvector accuracy and thereby oscillator "// &
1837 "strengths and descriptors.", &
1838 usage="EPS_RES 1.0E-6", &
1839 type_of_var=real_t, default_r_val=1.0e-6_dp)
1840 CALL section_add_keyword(section, keyword)
1841 CALL keyword_release(keyword)
1842
1843 CALL keyword_create(keyword, __location__, name="EPS_ENERGY", &
1844 description="Threshold on the change of every requested excitation energy "// &
1845 "between two iterations.", &
1846 usage="EPS_ENERGY 1.0E-6", unit_str="eV", &
1847 type_of_var=real_t, &
1848 default_r_val=cp_unit_to_cp2k(value=1.0e-6_dp, unit_str="eV"))
1849 CALL section_add_keyword(section, keyword)
1850 CALL keyword_release(keyword)
1851
1852 CALL keyword_create(keyword, __location__, name="PRECONDITIONER", &
1853 description="Diagonal used in the Davidson correction: the diagonal of A "// &
1854 "including the kernel, or the bare quasiparticle energy differences.", &
1855 usage="PRECONDITIONER FULL_DIAGONAL", &
1856 enum_c_vals=s2a("FULL_DIAGONAL", "QP_DIFFERENCE"), &
1857 enum_i_vals=[bse_precond_full_diag, bse_precond_qp_diff], &
1858 enum_desc=s2a("Diagonal of A including the exchange and the screened term.", &
1859 "Quasiparticle energy differences."), &
1860 default_i_val=bse_precond_full_diag)
1861 CALL section_add_keyword(section, keyword)
1862 CALL keyword_release(keyword)
1863
1864 CALL keyword_create(keyword, __location__, name="ABBA_SOLVER", &
1865 description="Paired solver beyond the TDA: block Davidson on (A+B)(A-B) in the "// &
1866 "(A-B) inner product, or the paired-subspace Davidson of Olsen and Stratmann. "// &
1867 "No automatic fallback between the two.", &
1868 usage="ABBA_SOLVER MK_DAVIDSON", &
1869 enum_c_vals=s2a("MK_DAVIDSON", "OLSEN_STRATMANN"), &
1870 enum_i_vals=[bse_abba_mk_davidson, bse_abba_olsen_stratmann], &
1871 enum_desc=s2a("Block Davidson on (A+B)(A-B) in the (A-B) inner product.", &
1872 "Paired-subspace Davidson of Olsen and Stratmann."), &
1873 default_i_val=bse_abba_mk_davidson)
1874 CALL section_add_keyword(section, keyword)
1875 CALL keyword_release(keyword)
1876 END SUBROUTINE create_bse_iterat_section
1877
1878! **************************************************************************************************
1879!> \brief ...
1880!> \param section ...
1881! **************************************************************************************************
1882 SUBROUTINE create_ic_section(section)
1883 TYPE(section_type), POINTER :: section
1884
1885 TYPE(keyword_type), POINTER :: keyword
1886
1887 cpassert(.NOT. ASSOCIATED(section))
1888 CALL section_create(section, __location__, name="IC", &
1889 description="Parameters influencing the image charge correction. "// &
1890 "The image plane is always an xy plane, so adjust the molecule according "// &
1891 "to that. ", &
1892 n_keywords=3, n_subsections=1, repeats=.false.)
1893
1894 NULLIFY (keyword)
1895
1896 CALL keyword_create(keyword, __location__, name="PRINT_IC_LIST", &
1897 description="If true, the image charge correction values are printed in a list, "// &
1898 "such that it can be used as input for a subsequent evGW calculation.", &
1899 usage="PRINT_IC_LIST .TRUE.", &
1900 default_l_val=.false., &
1901 lone_keyword_l_val=.true.)
1902 CALL section_add_keyword(section, keyword)
1903 CALL keyword_release(keyword)
1904
1905 CALL keyword_create(keyword, __location__, name="EPS_DIST", &
1906 description="Threshold where molecule and image molecule have to coincide. ", &
1907 usage="EPS_DIST 0.1", unit_str="angstrom", &
1908 type_of_var=real_t, default_r_val=3.0e-02_dp, repeats=.false.)
1909 CALL section_add_keyword(section, keyword)
1910 CALL keyword_release(keyword)
1911
1912 END SUBROUTINE create_ic_section
1913
1914! **************************************************************************************************
1915!> \brief ...
1916!> \param section ...
1917! **************************************************************************************************
1918 SUBROUTINE create_low_scaling(section)
1919 TYPE(section_type), POINTER :: section
1920
1921 TYPE(keyword_type), POINTER :: keyword
1922 TYPE(section_type), POINTER :: subsection
1923
1924 cpassert(.NOT. ASSOCIATED(section))
1925 CALL section_create( &
1926 section, __location__, name="LOW_SCALING", &
1927 description="Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1928 "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1929 "SORT_BASIS EXP should be specified in DFT section.", &
1930 n_keywords=12, n_subsections=2, repeats=.false., &
1931 citations=[wilhelm2016b, wilhelm2018, bussy2023])
1932
1933 NULLIFY (keyword)
1934 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1935 description="Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
1936 usage="&LOW_SCALING .TRUE.", &
1937 default_l_val=.false., lone_keyword_l_val=.true.)
1938 CALL section_add_keyword(section, keyword)
1939 CALL keyword_release(keyword)
1940
1941 CALL keyword_create(keyword, __location__, name="MEMORY_CUT", &
1942 description="Reduces memory for sparse tensor contractions by this factor. "// &
1943 "A high value leads to some loss of performance. "// &
1944 "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
1945 "but does not reduce storage of '3c ints'.", &
1946 usage="MEMORY_CUT 16", &
1947 default_i_val=5)
1948 CALL section_add_keyword(section, keyword)
1949 CALL keyword_release(keyword)
1950
1951 CALL keyword_create(keyword, __location__, name="MEMORY_INFO", &
1952 description="Decide whether to print memory info on the sparse matrices.", &
1953 usage="MEMORY_INFO", &
1954 default_l_val=.false., &
1955 lone_keyword_l_val=.true.)
1956 CALL section_add_keyword(section, keyword)
1957 CALL keyword_release(keyword)
1958
1959 CALL keyword_create( &
1960 keyword, __location__, name="EPS_FILTER", &
1961 description="Determines a threshold for the DBCSR based multiply. "// &
1962 "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
1963 usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1964 default_r_val=1.0e-9_dp)
1965 CALL section_add_keyword(section, keyword)
1966 CALL keyword_release(keyword)
1967
1968 CALL keyword_create( &
1969 keyword, __location__, name="EPS_FILTER_FACTOR", &
1970 description="Multiply EPS_FILTER with this factor to determine filter epsilon "// &
1971 "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
1972 "Default should be kept.", &
1973 type_of_var=real_t, &
1974 default_r_val=10.0_dp)
1975 CALL section_add_keyword(section, keyword)
1976 CALL keyword_release(keyword)
1977
1978 CALL keyword_create( &
1979 keyword, __location__, &
1980 name="EPS_STORAGE_SCALING", &
1981 variants=["EPS_STORAGE"], &
1982 description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
1983 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
1984 default_r_val=1.0e-3_dp)
1985 CALL section_add_keyword(section, keyword)
1986 CALL keyword_release(keyword)
1987
1988 CALL keyword_create( &
1989 keyword, __location__, &
1990 name="DO_KPOINTS", &
1991 description="Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
1992 "cubic RPA.", &
1993 usage="DO_KPOINTS", &
1994 default_l_val=.false., &
1995 lone_keyword_l_val=.true.)
1996 CALL section_add_keyword(section, keyword)
1997 CALL keyword_release(keyword)
1998
1999 CALL keyword_create( &
2000 keyword, __location__, name="KPOINTS", &
2001 description="Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
2002 "For periodic calculations, kpoints are used for the density response, the "// &
2003 "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
2004 "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
2005 usage="KPOINTS N_x N_y N_z", &
2006 n_var=3, type_of_var=integer_t, default_i_vals=[0, 0, 0])
2007 CALL section_add_keyword(section, keyword)
2008 CALL keyword_release(keyword)
2009
2010 CALL keyword_create( &
2011 keyword, __location__, &
2012 name="KPOINT_WEIGHTS_W", &
2013 description="For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
2014 "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
2015 "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
2016 "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
2017 usage="KPOINT_WEIGHTS_W AUTO", &
2018 enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), &
2019 enum_i_vals=[kp_weights_w_tailored, kp_weights_w_auto, kp_weights_w_uniform], &
2020 enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// &
2021 "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
2022 "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
2023 "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
2024 "weights for correlation self-energy).", &
2025 "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
2026 default_i_val=kp_weights_w_uniform)
2027 CALL section_add_keyword(section, keyword)
2028 CALL keyword_release(keyword)
2029
2030 CALL keyword_create( &
2031 keyword, __location__, &
2032 name="EXPONENT_TAILORED_WEIGHTS", &
2033 description="Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
2034 "TAILORED' is chosen.", &
2035 usage="EXPONENT_TAILORED_WEIGHTS -2", &
2036 default_r_val=-2.0_dp)
2037 CALL section_add_keyword(section, keyword)
2038 CALL keyword_release(keyword)
2039
2040 CALL keyword_create( &
2041 keyword, __location__, &
2042 name="REGULARIZATION_RI", &
2043 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
2044 "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
2045 "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
2046 usage="REGULARIZATION_RI 1.0E-4", &
2047 default_r_val=0.0_dp)
2048 CALL section_add_keyword(section, keyword)
2049 CALL keyword_release(keyword)
2050
2051 CALL keyword_create( &
2052 keyword, __location__, &
2053 name="EPS_EIGVAL_S", &
2054 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
2055 "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
2056 usage="EPS_EIGVAL_S 1.0E-3", &
2057 default_r_val=0.0_dp)
2058 CALL section_add_keyword(section, keyword)
2059 CALL keyword_release(keyword)
2060
2061 CALL keyword_create( &
2062 keyword, __location__, &
2063 name="EPS_EIGVAL_S_GAMMA", &
2064 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
2065 "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
2066 usage="EPS_EIGVAL_S_GAMMA 1.0E-3", &
2067 default_r_val=0.0_dp)
2068 CALL section_add_keyword(section, keyword)
2069 CALL keyword_release(keyword)
2070
2071 CALL keyword_create( &
2072 keyword, __location__, &
2073 name="MAKE_CHI_POS_DEFINITE", &
2074 description="If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
2075 "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
2076 "Cholesky decomposition of epsilon(iw,k) fails.", &
2077 usage="MAKE_CHI_POS_DEFINITE", &
2078 default_l_val=.true., &
2079 lone_keyword_l_val=.true.)
2080 CALL section_add_keyword(section, keyword)
2081 CALL keyword_release(keyword)
2082
2083 CALL keyword_create( &
2084 keyword, __location__, &
2085 name="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
2086 description="If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
2087 "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
2088 "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
2089 "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
2090 usage="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
2091 default_l_val=.false., &
2092 lone_keyword_l_val=.true.)
2093 CALL section_add_keyword(section, keyword)
2094 CALL keyword_release(keyword)
2095
2096 CALL keyword_create( &
2097 keyword, __location__, &
2098 name="DO_EXTRAPOLATE_KPOINTS", &
2099 description="If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
2100 "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
2101 "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
2102 usage="DO_EXTRAPOLATE_KPOINTS FALSE", &
2103 default_l_val=.true., &
2104 lone_keyword_l_val=.true.)
2105 CALL section_add_keyword(section, keyword)
2106 CALL keyword_release(keyword)
2107
2108 CALL keyword_create( &
2109 keyword, __location__, &
2110 name="TRUNC_COULOMB_RI_X", &
2111 description="If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
2112 "periodic GW.", &
2113 usage="TRUNC_COULOMB_RI_X", &
2114 default_l_val=.true., &
2115 lone_keyword_l_val=.true.)
2116 CALL section_add_keyword(section, keyword)
2117 CALL keyword_release(keyword)
2118
2119 CALL keyword_create( &
2120 keyword, __location__, &
2121 name="REL_CUTOFF_TRUNC_COULOMB_RI_X", &
2122 description="Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
2123 "good choice; still needs to be evaluated for RI schemes. ", &
2124 usage="REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
2125 default_r_val=0.5_dp)
2126 CALL section_add_keyword(section, keyword)
2127 CALL keyword_release(keyword)
2128
2129 CALL keyword_create( &
2130 keyword, __location__, &
2131 name="KEEP_QUADRATURE", &
2132 variants=s2a("KEEP_WEIGHTS", "KEEP_QUAD", "KEEP_WEIGHT"), &
2133 description="Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
2134 "the run. Allows to have consistent force evaluations.", &
2135 usage="KEEP_QUADRATURE", &
2136 default_l_val=.true., &
2137 lone_keyword_l_val=.true.)
2138 CALL section_add_keyword(section, keyword)
2139 CALL keyword_release(keyword)
2140
2141 CALL keyword_create( &
2142 keyword, __location__, &
2143 name="K_MESH_G_FACTOR", &
2144 description="The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
2145 "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
2146 "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
2147 "non-periodic).", &
2148 default_i_val=1)
2149 CALL section_add_keyword(section, keyword)
2150 CALL keyword_release(keyword)
2151
2152 CALL keyword_create( &
2153 keyword, __location__, &
2154 name="MIN_BLOCK_SIZE", &
2155 description="Minimum tensor block size. Adjusting this value may have minor effect on "// &
2156 "performance but default should be good enough.", &
2157 default_i_val=5)
2158 CALL section_add_keyword(section, keyword)
2159 CALL keyword_release(keyword)
2160
2161 CALL keyword_create( &
2162 keyword, __location__, &
2163 name="MIN_BLOCK_SIZE_MO", &
2164 description="Tensor block size for MOs. Only relevant for GW calculations. "// &
2165 "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
2166 "set this parameter to a smaller number if GW runs out of memory. "// &
2167 "Otherwise the default should not be changed.", &
2168 default_i_val=64)
2169 CALL section_add_keyword(section, keyword)
2170 CALL keyword_release(keyword)
2171
2172 NULLIFY (subsection)
2173 CALL create_low_scaling_cphf(subsection)
2174 CALL section_add_subsection(section, subsection)
2175 CALL section_release(subsection)
2176
2177 END SUBROUTINE create_low_scaling
2178
2179! **************************************************************************************************
2180!> \brief ...
2181!> \param section ...
2182! **************************************************************************************************
2183 SUBROUTINE create_wfc_gpw(section)
2184 TYPE(section_type), POINTER :: section
2185
2186 TYPE(keyword_type), POINTER :: keyword
2187
2188 cpassert(.NOT. ASSOCIATED(section))
2189 CALL section_create(section, __location__, name="WFC_GPW", &
2190 description="Parameters for the GPW approach in Wavefunction-based Correlation methods", &
2191 n_keywords=5, n_subsections=0, repeats=.false.)
2192
2193 NULLIFY (keyword)
2194 CALL keyword_create(keyword, __location__, name="EPS_GRID", &
2195 description="Determines a threshold for the GPW based integration", &
2196 usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
2197 default_r_val=1.0e-8_dp)
2198 CALL section_add_keyword(section, keyword)
2199 CALL keyword_release(keyword)
2200
2201 CALL keyword_create( &
2202 keyword, __location__, name="EPS_FILTER", &
2203 description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
2204 "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
2205 usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
2206 default_r_val=1.0e-9_dp)
2207 CALL section_add_keyword(section, keyword)
2208 CALL keyword_release(keyword)
2209
2210 CALL keyword_create(keyword, __location__, name="CUTOFF", &
2211 description="The cutoff of the finest grid level in the MP2 gpw integration.", &
2212 usage="CUTOFF 300", type_of_var=real_t, &
2213 default_r_val=300.0_dp)
2214 CALL section_add_keyword(section, keyword)
2215 CALL keyword_release(keyword)
2216
2217 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
2218 variants=["RELATIVE_CUTOFF"], &
2219 description="Determines the grid at which a Gaussian is mapped.", &
2220 usage="REL_CUTOFF 50", type_of_var=real_t, &
2221 default_r_val=50.0_dp)
2222 CALL section_add_keyword(section, keyword)
2223 CALL keyword_release(keyword)
2224
2225 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
2226 variants=["IOLEVEL"], &
2227 description="How much output is written by the individual groups.", &
2228 usage="PRINT_LEVEL HIGH", &
2229 default_i_val=silent_print_level, enum_c_vals= &
2230 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
2231 enum_desc=s2a("Almost no output", &
2232 "Little output", "Quite some output", "Lots of output", &
2233 "Everything is written out, useful for debugging purposes only"), &
2234 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
2235 high_print_level, debug_print_level])
2236 CALL section_add_keyword(section, keyword)
2237 CALL keyword_release(keyword)
2238
2239 CALL keyword_create( &
2240 keyword, __location__, name="EPS_PGF_ORB_S", &
2241 description="Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
2242 "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
2243 usage="EPS_PGF_ORB_S 1.0E-10 ", type_of_var=real_t, &
2244 default_r_val=1.0e-10_dp)
2245 CALL section_add_keyword(section, keyword)
2246 CALL keyword_release(keyword)
2247
2248 END SUBROUTINE create_wfc_gpw
2249
2250! **************************************************************************************************
2251!> \brief ...
2252!> \param section ...
2253! **************************************************************************************************
2254 SUBROUTINE create_cphf(section)
2255 TYPE(section_type), POINTER :: section
2256
2257 TYPE(keyword_type), POINTER :: keyword
2258
2259 cpassert(.NOT. ASSOCIATED(section))
2260 CALL section_create( &
2261 section, __location__, name="CPHF", &
2262 description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
2263 n_keywords=2, n_subsections=0, repeats=.false., &
2264 citations=[delben2013])
2265
2266 NULLIFY (keyword)
2267
2268 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
2269 variants=["MAX_NUM_ITER"], &
2270 description="Maximum number of iterations allowed for the solution of the Z-vector equations.", &
2271 usage="MAX_ITER 50", &
2272 default_i_val=30)
2273 CALL section_add_keyword(section, keyword)
2274 CALL keyword_release(keyword)
2275
2276 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
2277 description="Restart iteration every given number of steps.", &
2278 usage="RESTART_EVERY 5", &
2279 default_i_val=5)
2280 CALL section_add_keyword(section, keyword)
2281 CALL keyword_release(keyword)
2282
2283 CALL keyword_create(keyword, __location__, name="SOLVER_METHOD", &
2284 description="Chose solver of the z-vector equations.", &
2285 usage="SOLVER_METHOD POPLE", enum_c_vals= &
2286 s2a("POPLE", "CG", "RICHARDSON", "SD"), &
2287 enum_desc=s2a("Pople's method (Default).", &
2288 "Conjugated gradient method (equivalent to Pople).", &
2289 "Richardson iteration", &
2290 "Steepest Descent iteration"), &
2291 enum_i_vals=[z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd], &
2292 default_i_val=z_solver_pople)
2293 CALL section_add_keyword(section, keyword)
2294 CALL keyword_release(keyword)
2295
2296 CALL keyword_create(keyword, __location__, name="EPS_CONV", &
2297 description="Convergence threshold for the solution of the Z-vector equations. "// &
2298 "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
2299 "convergence is achieved when |Ax-b|<=EPS_CONV.", &
2300 usage="EPS_CONV 1.0E-6", type_of_var=real_t, &
2301 default_r_val=1.0e-4_dp)
2302 CALL section_add_keyword(section, keyword)
2303 CALL keyword_release(keyword)
2304
2305 CALL keyword_create(keyword, __location__, name="SCALE_STEP_SIZE", &
2306 description="Scaling factor of each step.", &
2307 usage="SCALE_STEP_SIZE 1.0", &
2308 default_r_val=1.0_dp)
2309 CALL section_add_keyword(section, keyword)
2310 CALL keyword_release(keyword)
2311
2312 CALL keyword_create(keyword, __location__, name="ENFORCE_DECREASE", &
2313 description="Restarts if residual does not decrease.", &
2314 usage="ENFORCE_DECREASE T", &
2315 lone_keyword_l_val=.true., &
2316 default_l_val=.false.)
2317 CALL section_add_keyword(section, keyword)
2318 CALL keyword_release(keyword)
2319
2320 CALL keyword_create(keyword, __location__, name="DO_POLAK_RIBIERE", &
2321 description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
2322 "Reeves update. Improves the convergence with modified step sizes. "// &
2323 "Ignored with other methods than CG.", &
2324 usage="DO_POLAK_RIBIERE T", &
2325 lone_keyword_l_val=.true., &
2326 default_l_val=.false.)
2327 CALL section_add_keyword(section, keyword)
2328 CALL keyword_release(keyword)
2329
2330 CALL keyword_create(keyword, __location__, name="RECALC_RESIDUAL", &
2331 description="Recalculates residual in every step.", &
2332 usage="RECALC_RESIDUAL T", &
2333 lone_keyword_l_val=.true., &
2334 default_l_val=.false.)
2335 CALL section_add_keyword(section, keyword)
2336 CALL keyword_release(keyword)
2337
2338 END SUBROUTINE create_cphf
2339
2340! **************************************************************************************************
2341!> \brief ...
2342!> \param section ...
2343! **************************************************************************************************
2344 SUBROUTINE create_low_scaling_cphf(section)
2345 TYPE(section_type), POINTER :: section
2346
2347 TYPE(keyword_type), POINTER :: keyword
2348
2349 NULLIFY (keyword)
2350
2351 cpassert(.NOT. ASSOCIATED(section))
2352 CALL section_create(section, __location__, name="CPHF", &
2353 description="Parameters influencing the solution of the Z-vector equations "// &
2354 "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
2355 n_keywords=5, n_subsections=0, repeats=.false.)
2356
2357 CALL keyword_create(keyword, __location__, name="EPS_CONV", &
2358 description="Target accuracy for Z-vector euation solution.", &
2359 usage="EPS_CONV 1.e-6", default_r_val=1.e-6_dp)
2360 CALL section_add_keyword(section, keyword)
2361 CALL keyword_release(keyword)
2362
2363 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
2364 description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
2365 usage="MAX_ITER 200", default_i_val=50)
2366 CALL section_add_keyword(section, keyword)
2367 CALL keyword_release(keyword)
2368
2369 CALL keyword_create( &
2370 keyword, __location__, name="PRECONDITIONER", &
2371 description="Type of preconditioner to be used with all minimization schemes. "// &
2372 "They differ in effectiveness, cost of construction, cost of application. "// &
2373 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
2374 usage="PRECONDITIONER FULL_ALL", &
2375 default_i_val=ot_precond_full_all, &
2376 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
2377 "NONE"), &
2378 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
2379 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
2380 "This preconditioner is recommended for almost all systems, except very large systems where "// &
2381 "make_preconditioner would dominate the total computational cost.", &
2382 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
2383 "but cheaper to construct, "// &
2384 "might be somewhat less robust. Recommended for large systems.", &
2385 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
2386 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
2387 "use for very large systems.", &
2388 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
2389 "skip preconditioning"), &
2390 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
2391 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
2392 CALL section_add_keyword(section, keyword)
2393 CALL keyword_release(keyword)
2394
2395 CALL keyword_create(keyword, __location__, name="ENERGY_GAP", &
2396 description="Energy gap estimate [a.u.] for preconditioning", &
2397 usage="ENERGY_GAP 0.1", &
2398 default_r_val=0.2_dp)
2399 CALL section_add_keyword(section, keyword)
2400 CALL keyword_release(keyword)
2401
2402 END SUBROUTINE create_low_scaling_cphf
2403
2404! **************************************************************************************************
2405!> \brief ...
2406!> \param section ...
2407! **************************************************************************************************
2408 SUBROUTINE create_mp2_potential(section)
2409 TYPE(section_type), POINTER :: section
2410
2411 TYPE(keyword_type), POINTER :: keyword
2412
2413 cpassert(.NOT. ASSOCIATED(section))
2414 CALL section_create(section, __location__, name="INTERACTION_POTENTIAL", &
2415 description="Parameters the interaction potential in computing the biel integrals", &
2416 n_keywords=4, n_subsections=0, repeats=.false.)
2417
2418 NULLIFY (keyword)
2419 CALL keyword_create( &
2420 keyword, __location__, &
2421 name="POTENTIAL_TYPE", &
2422 description="Which interaction potential should be used "// &
2423 "(Coulomb, TShPSC operator).", &
2424 usage="POTENTIAL_TYPE TSHPSC", &
2425 enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), &
2426 enum_i_vals=[do_potential_coulomb, &
2427 do_potential_tshpsc, &
2428 do_potential_long, &
2429 do_potential_short, &
2430 do_potential_truncated, &
2431 do_potential_mix_cl, &
2432 do_potential_id], &
2433 enum_desc=s2a("Coulomb potential: 1/r", &
2434 "| Range | TShPSC |"//newline// &
2435 "| ----- | ------ |"//newline// &
2436 "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//newline// &
2437 "| $ R_c < x \leq nR_c $ | "// &
2438 "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
2439 "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
2440 "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
2441 "(4th order polynomial) | "//newline// &
2442 "| $ x > nR_c $ | $ 0 $ | "//newline, &
2443 "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
2444 "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
2445 "Truncated Coulomb potential", &
2446 "Mixed Coulomb/Longrange Coulomb potential", &
2447 "Delta potential"), &
2448 default_i_val=do_potential_coulomb)
2449 CALL section_add_keyword(section, keyword)
2450 CALL keyword_release(keyword)
2451
2452 CALL keyword_create(keyword, __location__, name="TRUNCATION_RADIUS", &
2453 variants=["CUTOFF_RADIUS"], &
2454 description="Determines truncation radius for the truncated potentials. "// &
2455 "Only valid when doing truncated calculations", &
2456 usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, &
2457 default_r_val=10.0_dp, &
2458 unit_str="angstrom")
2459 CALL section_add_keyword(section, keyword)
2460 CALL keyword_release(keyword)
2461
2462 CALL keyword_create( &
2463 keyword, __location__, &
2464 name="POTENTIAL_DATA", &
2465 variants=s2a("TShPSC_DATA", "T_C_G_DATA"), &
2466 description="Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2467 "evaluation of the evaluation of the truncated potentials", &
2468 usage="TShPSC_DATA t_sh_p_s_c.dat", &
2469 default_c_val="t_sh_p_s_c.dat")
2470 CALL section_add_keyword(section, keyword)
2471 CALL keyword_release(keyword)
2472
2473 CALL keyword_create( &
2474 keyword, __location__, &
2475 name="OMEGA", &
2476 description="Range separation parameter for the longrange or shortrange potential. "// &
2477 "Only valid when longrange or shortrange potential is requested.", &
2478 usage="OMEGA 0.5", type_of_var=real_t, &
2479 default_r_val=0.5_dp)
2480 CALL section_add_keyword(section, keyword)
2481 CALL keyword_release(keyword)
2482
2483 CALL keyword_create( &
2484 keyword, __location__, &
2485 name="SCALE_COULOMB", &
2486 description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2487 "Only valid when mixed potential is requested.", &
2488 usage="SCALE_COULOMB 0.5", type_of_var=real_t, &
2489 default_r_val=1.0_dp)
2490 CALL section_add_keyword(section, keyword)
2491 CALL keyword_release(keyword)
2492
2493 CALL keyword_create( &
2494 keyword, __location__, &
2495 name="SCALE_LONGRANGE", &
2496 description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2497 "Only valid when mixed potential is requested.", &
2498 usage="SCALE_LONGRANGE 0.5", type_of_var=real_t, &
2499 default_r_val=1.0_dp)
2500 CALL section_add_keyword(section, keyword)
2501 CALL keyword_release(keyword)
2502
2503 END SUBROUTINE create_mp2_potential
2504
2505! **************************************************************************************************
2506!> \brief ...
2507!> \param section ...
2508! **************************************************************************************************
2509 SUBROUTINE create_ri_section(section)
2510 TYPE(section_type), POINTER :: section
2511
2512 TYPE(keyword_type), POINTER :: keyword
2513 TYPE(section_type), POINTER :: subsection
2514
2515 cpassert(.NOT. ASSOCIATED(section))
2516 CALL section_create(section, __location__, name="RI", &
2517 description="Parameters influencing resolution of the identity (RI) that is "// &
2518 "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2519 n_keywords=6, n_subsections=2, repeats=.false.)
2520
2521 NULLIFY (subsection)
2522 CALL create_ri_metric_section(subsection)
2523 CALL section_add_subsection(section, subsection)
2524 CALL section_release(subsection)
2525
2526 CALL create_opt_ri_basis(subsection)
2527 CALL section_add_subsection(section, subsection)
2528 CALL section_release(subsection)
2529
2530 NULLIFY (keyword)
2531 CALL keyword_create( &
2532 keyword, __location__, &
2533 name="ROW_BLOCK", &
2534 variants=["ROW_BLOCK_SIZE"], &
2535 description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2536 "Default is (ROW_BLOCK=-1) is automatic. "// &
2537 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2538 usage="ROW_BLOCK 512", &
2539 default_i_val=-1)
2540 CALL section_add_keyword(section, keyword)
2541 CALL keyword_release(keyword)
2542
2543 CALL keyword_create( &
2544 keyword, __location__, &
2545 name="COL_BLOCK", &
2546 variants=["COL_BLOCK_SIZE"], &
2547 description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2548 "Default is (COL_BLOCK=-1) is automatic. "// &
2549 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2550 usage="COL_BLOCK 512", &
2551 default_i_val=-1)
2552 CALL section_add_keyword(section, keyword)
2553 CALL keyword_release(keyword)
2554
2555 CALL keyword_create( &
2556 keyword, __location__, &
2557 name="CALC_COND_NUM", &
2558 variants=["CALC_CONDITION_NUMBER"], &
2559 description="Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2560 usage="CALC_COND_NUM", &
2561 default_l_val=.false., &
2562 lone_keyword_l_val=.true.)
2563 CALL section_add_keyword(section, keyword)
2564 CALL keyword_release(keyword)
2565
2566 CALL keyword_create(keyword, __location__, name="DO_SVD", &
2567 description="Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2568 "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2569 "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2570 "potential is employed.", &
2571 usage="DO_SVD .TRUE.", &
2572 default_l_val=.false., lone_keyword_l_val=.true.)
2573 CALL section_add_keyword(section, keyword)
2574 CALL keyword_release(keyword)
2575
2576 CALL keyword_create(keyword, __location__, name="EPS_SVD", &
2577 description="Determines the upper bound of eigenvectors to be removed during the SVD (see DO_SVD).", &
2578 usage="EPS_SVD 1E-5", &
2579 default_r_val=0.0_dp)
2580 CALL section_add_keyword(section, keyword)
2581 CALL keyword_release(keyword)
2582
2583 CALL keyword_create(keyword, __location__, name="ERI_BLKSIZE", &
2584 description="block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2585 "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2586 usage="ERI_BLKSIZE", &
2587 n_var=2, &
2588 default_i_vals=[4, 16])
2589 CALL section_add_keyword(section, keyword)
2590 CALL keyword_release(keyword)
2591
2592 END SUBROUTINE create_ri_section
2593
2594! **************************************************************************************************
2595!> \brief ...
2596!> \param section ...
2597! **************************************************************************************************
2598 SUBROUTINE create_integrals_section(section)
2599 TYPE(section_type), POINTER :: section
2600
2601 TYPE(keyword_type), POINTER :: keyword
2602 TYPE(section_type), POINTER :: subsection
2603
2604 cpassert(.NOT. ASSOCIATED(section))
2605 CALL section_create(section, __location__, name="INTEGRALS", &
2606 description="Parameters controlling how to compute integrals that are needed "// &
2607 "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2608 n_keywords=2, n_subsections=3, repeats=.false.)
2609
2610 NULLIFY (subsection)
2611 CALL create_eri_mme_section(subsection)
2612 CALL section_add_subsection(section, subsection)
2613 CALL section_release(subsection)
2614
2615 CALL create_wfc_gpw(subsection)
2616 CALL section_add_subsection(section, subsection)
2617 CALL section_release(subsection)
2618
2619 CALL create_mp2_potential(subsection)
2620 CALL section_add_subsection(section, subsection)
2621 CALL section_release(subsection)
2622
2623 NULLIFY (keyword)
2624 CALL keyword_create(keyword, __location__, name="ERI_METHOD", &
2625 description="Method for calculating periodic electron repulsion integrals "// &
2626 "(MME method is faster but experimental, forces not yet implemented). "// &
2627 "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2628 usage="ERI_METHOD MME", &
2629 enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), &
2630 enum_i_vals=[eri_default, do_eri_gpw, do_eri_mme, do_eri_os], &
2631 enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2632 "for MP2 and RI-MP2: GPW in any case).", &
2633 "Uses Gaussian Plane Wave method [DelBen2013].", &
2634 "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2635 "systems with orthorhombic cells).", &
2636 "Use analytical Obara-Saika method."), &
2637 default_i_val=eri_default)
2638 CALL section_add_keyword(section, keyword)
2639 CALL keyword_release(keyword)
2640
2641 CALL keyword_create(keyword, __location__, name="SIZE_LATTICE_SUM", &
2642 description="Size of sum range L. ", &
2643 usage="SIZE_LATTICE_SUM 10", &
2644 default_i_val=5)
2645 CALL section_add_keyword(section, keyword)
2646 CALL keyword_release(keyword)
2647
2648 END SUBROUTINE create_integrals_section
2649
2650! **************************************************************************************************
2651!> \brief ...
2652!> \param section ...
2653! **************************************************************************************************
2654 SUBROUTINE create_ri_metric_section(section)
2655 TYPE(section_type), POINTER :: section
2656
2657 TYPE(keyword_type), POINTER :: keyword
2658
2659 cpassert(.NOT. ASSOCIATED(section))
2660 CALL section_create(section, __location__, name="RI_METRIC", &
2661 description="Sets up RI metric", &
2662 repeats=.false.)
2663
2664 NULLIFY (keyword)
2665 CALL keyword_create( &
2666 keyword, __location__, &
2667 name="POTENTIAL_TYPE", &
2668 description="Decides which operator/metric is used for resolution of the identity (RI).", &
2669 usage="POTENTIAL_TYPE DEFAULT", &
2670 enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), &
2671 enum_i_vals=[ri_default, do_potential_coulomb, do_potential_id, do_potential_long, &
2672 do_potential_short, do_potential_truncated], &
2673 enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2674 "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2675 "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2676 "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2677 "Overlap metric: delta(r).", &
2678 "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2679 "Shortrange metric: erfc(omega*r)/r", &
2680 "Truncated Coulomb metric: if (r &lt; R_c) 1/r else 0. More "// &
2681 "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2682 default_i_val=ri_default)
2683 CALL section_add_keyword(section, keyword)
2684 CALL keyword_release(keyword)
2685
2686 NULLIFY (keyword)
2687 CALL keyword_create( &
2688 keyword, __location__, &
2689 name="OMEGA", &
2690 description="The range parameter for the short/long range operator (in 1/a0).", &
2691 usage="OMEGA 0.5", &
2692 default_r_val=0.0_dp)
2693 CALL section_add_keyword(section, keyword)
2694 CALL keyword_release(keyword)
2695
2696 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
2697 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2698 usage="CUTOFF_RADIUS 3.0", default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2699 type_of_var=real_t, unit_str="angstrom")
2700 CALL section_add_keyword(section, keyword)
2701 CALL keyword_release(keyword)
2702
2703 CALL keyword_create( &
2704 keyword, __location__, &
2705 name="T_C_G_DATA", &
2706 description="Location of the file t_c_g.dat that contains the data for the "// &
2707 "evaluation of the truncated gamma function ", &
2708 default_c_val="t_c_g.dat")
2709 CALL section_add_keyword(section, keyword)
2710 CALL keyword_release(keyword)
2711
2712 CALL keyword_create(keyword, __location__, name="EPS_RANGE", &
2713 description="The threshold to determine the effective range of the short range "// &
2714 "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2715 default_r_val=1.0e-08_dp, &
2716 repeats=.false.)
2717 CALL section_add_keyword(section, keyword)
2718 CALL keyword_release(keyword)
2719
2720 END SUBROUTINE create_ri_metric_section
2721
2722END MODULE input_cp2k_mp2
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::stein2024
integer, save, public stein2024
Definition bibliography.F:36
bibliography::stein2022
integer, save, public stein2022
Definition bibliography.F:36
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition bibliography.F:36
bibliography::delben2015
integer, save, public delben2015
Definition bibliography.F:36
bibliography::tyagi2024
integer, save, public tyagi2024
Definition bibliography.F:36
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition bibliography.F:36
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition bibliography.F:36
bibliography::rybkin2016
integer, save, public rybkin2016
Definition bibliography.F:36
bibliography::delben2013
integer, save, public delben2013
Definition bibliography.F:36
bibliography::delben2012
integer, save, public delben2012
Definition bibliography.F:36
bibliography::delben2015b
integer, save, public delben2015b
Definition bibliography.F:36
bibliography::hedin1965
integer, save, public hedin1965
Definition bibliography.F:36
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:36
bibliography::bussy2023
integer, save, public bussy2023
Definition bibliography.F:36
bibliography::graml2026
integer, save, public graml2026
Definition bibliography.F:36
bibliography::wilhelm2021
integer, save, public wilhelm2021
Definition bibliography.F:36
bibliography::hybertsen1986
integer, save, public hybertsen1986
Definition bibliography.F:36
bibliography::tyagi2026
integer, save, public tyagi2026
Definition bibliography.F:36
bibliography::bates2013
integer, save, public bates2013
Definition bibliography.F:36
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::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, do_backup)
creates a print_key section
Definition cp_output_handling.F:143
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:74
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:74
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:74
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:74
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:71
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:74
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:1282
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::evgw
integer, parameter, public evgw
Definition input_constants.F:1151
input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1141
input_constants::wfc_mm_style_syrk
integer, parameter, public wfc_mm_style_syrk
Definition input_constants.F:1130
input_constants::sigma_pbe_s2
integer, parameter, public sigma_pbe_s2
Definition input_constants.F:1422
input_constants::soc_lda
integer, parameter, public soc_lda
Definition input_constants.F:1151
input_constants::bse_screening_tdhf
integer, parameter, public bse_screening_tdhf
Definition input_constants.F:1402
input_constants::bse_iterdiag
integer, parameter, public bse_iterdiag
Definition input_constants.F:1393
input_constants::gw_pade_approx
integer, parameter, public gw_pade_approx
Definition input_constants.F:1151
input_constants::z_solver_pople
integer, parameter, public z_solver_pople
Definition input_constants.F:1145
input_constants::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1422
input_constants::bse_precond_qp_diff
integer, parameter, public bse_precond_qp_diff
Definition input_constants.F:1414
input_constants::sigma_pbe0_s2
integer, parameter, public sigma_pbe0_s2
Definition input_constants.F:1422
input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1338
input_constants::gw_skip_for_regtest
integer, parameter, public gw_skip_for_regtest
Definition input_constants.F:1151
input_constants::mp2_method_direct
integer, parameter, public mp2_method_direct
Definition input_constants.F:1130
input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1141
input_constants::bse_precond_full_diag
integer, parameter, public bse_precond_full_diag
Definition input_constants.F:1414
input_constants::cohsex_qp_update
integer, parameter, public cohsex_qp_update
Definition input_constants.F:1181
input_constants::kp_weights_w_auto
integer, parameter, public kp_weights_w_auto
Definition input_constants.F:1151
input_constants::kp_weights_w_uniform
integer, parameter, public kp_weights_w_uniform
Definition input_constants.F:1151
input_constants::bse_iter_res_cond
integer, parameter, public bse_iter_res_cond
Definition input_constants.F:1408
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1338
input_constants::sigma_pbe0_s1
integer, parameter, public sigma_pbe0_s1
Definition input_constants.F:1422
input_constants::ri_rpa_g0w0_crossing_bisection
integer, parameter, public ri_rpa_g0w0_crossing_bisection
Definition input_constants.F:1151
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1130
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:539
input_constants::gw_print_exx
integer, parameter, public gw_print_exx
Definition input_constants.F:1151
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:856
input_constants::bse_singlet
integer, parameter, public bse_singlet
Definition input_constants.F:1389
input_constants::z_solver_cg
integer, parameter, public z_solver_cg
Definition input_constants.F:1145
input_constants::bse_fulldiag
integer, parameter, public bse_fulldiag
Definition input_constants.F:1393
input_constants::bse_triplet
integer, parameter, public bse_triplet
Definition input_constants.F:1389
input_constants::bse_screening_w0
integer, parameter, public bse_screening_w0
Definition input_constants.F:1402
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:539
input_constants::sigma_pbe_s1
integer, parameter, public sigma_pbe_s1
Definition input_constants.F:1422
input_constants::bse_tda
integer, parameter, public bse_tda
Definition input_constants.F:1397
input_constants::bse_iter_and_cond
integer, parameter, public bse_iter_and_cond
Definition input_constants.F:1408
input_constants::cohsex_diagonal
integer, parameter, public cohsex_diagonal
Definition input_constants.F:1181
input_constants::bse_both
integer, parameter, public bse_both
Definition input_constants.F:1397
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:856
input_constants::bse_iter_en_cond
integer, parameter, public bse_iter_en_cond
Definition input_constants.F:1408
input_constants::z_solver_sd
integer, parameter, public z_solver_sd
Definition input_constants.F:1145
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:539
input_constants::bse_screening_alpha
integer, parameter, public bse_screening_alpha
Definition input_constants.F:1402
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1130
input_constants::g0w0
integer, parameter, public g0w0
Definition input_constants.F:1151
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:539
input_constants::bse_screening_rpa
integer, parameter, public bse_screening_rpa
Definition input_constants.F:1402
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:856
input_constants::mp2_method_none
integer, parameter, public mp2_method_none
Definition input_constants.F:1130
input_constants::soc_pbe
integer, parameter, public soc_pbe
Definition input_constants.F:1151
input_constants::bse_abba_mk_davidson
integer, parameter, public bse_abba_mk_davidson
Definition input_constants.F:1418
input_constants::gw_read_exx
integer, parameter, public gw_read_exx
Definition input_constants.F:1151
input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1338
input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:856
input_constants::evgw0
integer, parameter, public evgw0
Definition input_constants.F:1151
input_constants::bse_abba
integer, parameter, public bse_abba
Definition input_constants.F:1397
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:856
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:164
input_constants::cohsex_off
integer, parameter, public cohsex_off
Definition input_constants.F:1181
input_constants::ri_rpa_g0w0_crossing_z_shot
integer, parameter, public ri_rpa_g0w0_crossing_z_shot
Definition input_constants.F:1151
input_constants::bse_iter_or_cond
integer, parameter, public bse_iter_or_cond
Definition input_constants.F:1408
input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1141
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:856
input_constants::bse_abba_olsen_stratmann
integer, parameter, public bse_abba_olsen_stratmann
Definition input_constants.F:1418
input_constants::z_solver_richardson
integer, parameter, public z_solver_richardson
Definition input_constants.F:1145
input_constants::gw_no_print_exx
integer, parameter, public gw_no_print_exx
Definition input_constants.F:1151
input_constants::kp_weights_w_tailored
integer, parameter, public kp_weights_w_tailored
Definition input_constants.F:1151
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:539
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:856
input_constants::gw_two_pole_model
integer, parameter, public gw_two_pole_model
Definition input_constants.F:1151
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1338
input_constants::do_potential_tshpsc
integer, parameter, public do_potential_tshpsc
Definition input_constants.F:856
input_constants::ri_rpa_g0w0_crossing_newton
integer, parameter, public ri_rpa_g0w0_crossing_newton
Definition input_constants.F:1151
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:164
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:539
input_constants::soc_none
integer, parameter, public soc_none
Definition input_constants.F:1151
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:59
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:274
input_cp2k_mp2
input section for MP2
Definition input_cp2k_mp2.F:14
input_cp2k_mp2::create_bse_section
subroutine, public create_bse_section(section, run_bse_from_band_structure_section)
The &BSE section, built once under RI_RPAGW and once under PROPERTIES.
Definition input_cp2k_mp2.F:1344
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:81
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102