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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="GW quasiparticle calculations. Use EXACT_RPA_DIAG for direct full-RPA "// &
710 "diagonalization, or ANALYTIC_CONTINUATION for continuation from imaginary frequencies.", &
711 n_keywords=24, n_subsections=1, repeats=.false.)
712
713 NULLIFY (keyword, subsection)
714
715 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
716 description="Activates GW calculations.", &
717 usage="&GW .TRUE.", &
718 default_l_val=.false., lone_keyword_l_val=.true.)
719 CALL section_add_keyword(section, keyword)
720 CALL keyword_release(keyword)
721
722 CALL keyword_create(keyword, __location__, name="SELF_CONSISTENCY", &
723 description="Decide the level of self-consistency of eigenvalues "// &
724 "(= quasiparticle energies = single-electron energies) in GW. "// &
725 "Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// &
726 "For details which type of eigenvalue self-consistency might be good, "// &
727 "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", &
728 usage="SELF_CONSISTENCY evGW0", &
729 enum_c_vals=s2a("G0W0", "evGW0", "evGW"), &
730 enum_i_vals=[g0w0, evgw0, evgw], &
731 enum_desc=s2a("Use DFT eigenvalues; not update.", &
732 "Update DFT eigenvalues in G, not in W.", &
733 "Update DFT eigenvalues in G and W."), &
734 default_i_val=g0w0)
735 CALL section_add_keyword(section, keyword)
736 CALL keyword_release(keyword)
737
738 CALL keyword_create(keyword, __location__, name="COHSEX", &
739 description="Static Coulomb-hole screened-exchange (COHSEX) approximation to "// &
740 "$G_0W_0$. Only the static screened Coulomb interaction $W(\omega=0)$ is computed; "// &
741 "its correlation part $W^\text{c}(0) = W(0) - v$ gives the static correlation "// &
742 "self-energy $\Sigma^\text{c}_{mn} = \frac{1}{2}\sum_p \text{sgn}(\varepsilon_p - "// &
743 "\varepsilon_\text{F})\, W^\text{c}_{mp,pn}(\omega=0)$. The quasiparticle Hamiltonian "// &
744 "$H^\text{QP}_{mn} = \varepsilon_n^\text{DFT}\delta_{mn} + \Sigma^\text{x}_{mn} - "// &
745 "v^\text{xc}_{mn} + \Sigma^\text{c}_{mn}$ is built for the MOs selected by "// &
746 "CORR_MOS_OCC and CORR_MOS_VIRT; its occupied-virtual blocks are set to zero. "// &
747 "A subsequent BSE uses $W(\omega=0)$ and the quasiparticle energies (and MOs) "// &
748 "selected here. No RPA correlation energy is computed.", &
749 usage="COHSEX QP_UPDATE", &
750 enum_c_vals=s2a("OFF", "DIAGONAL", "QP_UPDATE"), &
751 enum_i_vals=[cohsex_off, cohsex_diagonal, cohsex_qp_update], &
752 enum_desc=s2a("No static COHSEX (default without the keyword).", &
753 "Diagonal static COHSEX (Hedin 1965; Hybertsen and Louie 1986): the "// &
754 "quasiparticle energies are the diagonal elements "// &
755 "$\varepsilon_n^\text{DG} = H^\text{QP}_{nn}$. "// &
756 "A subsequent BSE uses $\varepsilon_n^\text{DG}$ with the Kohn-Sham MOs. "// &
757 "Default of the lone keyword.", &
758 "Static COHSEX with quasiparticle update (Tyagi and Voora 2024): the "// &
759 "occupied-occupied and virtual-virtual blocks of $H^\text{QP}$ are "// &
760 "diagonalized separately, giving the canonical static COHSEX energies "// &
761 "$\varepsilon_n^\text{CN}$ and MOs. Both $\varepsilon_n^\text{DG}$ and "// &
762 "MOs are printed with DFT%PRINT%MO and "// &
763 "DFT%PRINT%MO_CUBES. A subsequent BSE uses $\varepsilon_n^\text{CN}$ "// &
764 "with the canonical MOs."), &
765 citations=[hedin1965, hybertsen1986, tyagi2024], &
766 default_i_val=cohsex_off, lone_keyword_i_val=cohsex_diagonal)
767 CALL section_add_keyword(section, keyword)
768 CALL keyword_release(keyword)
769
770 CALL keyword_create(keyword, __location__, name="COHSEX_SCALE_OCC", &
771 description="Scaling factor of the static COHSEX correlation self-energy in the "// &
772 "occupied-occupied block of $H^\text{QP}$.", &
773 usage="COHSEX_SCALE_OCC 0.6", &
774 citations=[tyagi2026], &
775 default_r_val=1.0_dp)
776 CALL section_add_keyword(section, keyword)
777 CALL keyword_release(keyword)
778
779 CALL keyword_create(keyword, __location__, name="COHSEX_SCALE_VIRT", &
780 description="Scaling factor of the static COHSEX correlation self-energy in the "// &
781 "virtual-virtual block of $H^\text{QP}$.", &
782 usage="COHSEX_SCALE_VIRT 0.6", &
783 citations=[tyagi2026], &
784 default_r_val=1.0_dp)
785 CALL section_add_keyword(section, keyword)
786 CALL keyword_release(keyword)
787
788 CALL keyword_create(keyword, __location__, name="CORR_MOS_OCC", &
789 variants=["CORR_OCC"], &
790 description="Number of occupied MOs whose energies are corrected in GW. "// &
791 "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
792 "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
793 "storage of RI-G0W0 increase linearly with this number. In case you "// &
794 "want to correct all occ. MOs, insert either a negative number or "// &
795 "a number larger than the number of occ. MOs. Invoking CORR_MOS_OCC -2 "// &
796 "together with a BSE cutoff, sets a sufficiently large CORR_MOS_OCC "// &
797 "for the given BSE cutoff deduced from DFT eigenvalues.", &
798 usage="CORR_OCC 3", &
799 default_i_val=10)
800 CALL section_add_keyword(section, keyword)
801 CALL keyword_release(keyword)
802
803 CALL keyword_create(keyword, __location__, name="CORR_MOS_VIRT", &
804 variants=["CORR_VIRT"], &
805 description="Number of virtual MOs whose energies are corrected by GW. "// &
806 "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
807 "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
808 "storage of RI-G0W0 increase linearly with this number. In case you "// &
809 "want to correct all virt. MOs, insert either a negative number or "// &
810 "a number larger than the number of virt. MOs. Invoking CORR_MOS_VIRT -2 "// &
811 "together with a BSE cutoff, sets a sufficiently large CORR_MOS_VIRT "// &
812 "for the given BSE cutoff deduced from DFT eigenvalues.", &
813 usage="CORR_VIRT 3", &
814 default_i_val=10)
815 CALL section_add_keyword(section, keyword)
816 CALL keyword_release(keyword)
817
818 CALL keyword_create(keyword, __location__, name="NUMB_POLES", &
819 description="Number of poles for the fitting. Usually, two poles are sufficient. ", &
820 usage="NUMB_POLES 2", &
821 default_i_val=2)
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824
825 CALL keyword_create(keyword, __location__, name="OMEGA_MAX_FIT", &
826 description="Determines fitting range for the self-energy on the imaginary axis: "// &
827 "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
828 "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
829 usage="OMEGA_MAX_FIT 0.5", &
830 default_r_val=0.734996_dp)
831 CALL section_add_keyword(section, keyword)
832 CALL keyword_release(keyword)
833
834 CALL keyword_create(keyword, __location__, name="CROSSING_SEARCH", &
835 description="Determines, how the self_energy is evaluated on the real axis.", &
836 usage="CROSSING_SEARCH Z_SHOT", &
837 enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), &
838 enum_i_vals=[ri_rpa_g0w0_crossing_z_shot, &
839 ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection], &
840 enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
841 "Make a Newton-Raphson fix point iteration.", &
842 "Make a bisection fix point iteration."), &
843 default_i_val=ri_rpa_g0w0_crossing_newton)
844 CALL section_add_keyword(section, keyword)
845 CALL keyword_release(keyword)
846
847 CALL keyword_create(keyword, __location__, name="FERMI_LEVEL_OFFSET", &
848 description="Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
849 "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
850 "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
851 "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
852 "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
853 usage="FERMI_LEVEL_OFFSET 1.0E-2", &
854 default_r_val=2.0e-2_dp)
855 CALL section_add_keyword(section, keyword)
856 CALL keyword_release(keyword)
857
858 CALL keyword_create(keyword, __location__, name="HEDIN_SHIFT", &
859 description="If true, use Hedin's shift in G0W0, evGW and evGW0 "// &
860 "(aka scGW0). Details see in Li et al. JCTC 18, 7570 "// &
861 "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
862 "similar GW eigenvalues as evGW0; at a lower "// &
863 "computational cost.", &
864 usage="HEDIN_SHIFT", &
865 default_l_val=.false., &
866 lone_keyword_l_val=.true.)
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 CALL keyword_create(keyword, __location__, name="EV_GW_ITER", &
871 description="Maximum number of iterations for eigenvalue "// &
872 "self-consistency cycle. The computational effort of GW scales "// &
873 "linearly with this number. In case of choosing "// &
874 "GW_SELF_CONSISTENCY EVGW, the code sets EV_GW_ITER 10.", &
875 usage="EV_GW_ITER 3", &
876 default_i_val=1)
877 CALL section_add_keyword(section, keyword)
878 CALL keyword_release(keyword)
879
880 CALL keyword_create(keyword, __location__, name="SC_GW0_ITER", &
881 description="Maximum number of iterations for GW0 "// &
882 "self-consistency cycle. The computational effort "// &
883 "of GW is not much affected by the number of scGW0 cycles. "// &
884 "In case of choosing "// &
885 "GW_SELF_CONSISTENCY EVGW0, the code sets SC_GW0_ITER 10.", &
886 usage="SC_GW0_ITER 3", &
887 default_i_val=1)
888 CALL section_add_keyword(section, keyword)
889 CALL keyword_release(keyword)
890
891 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
892 description="Target accuracy for the eigenvalue self-consistency. "// &
893 "If the G0W0 HOMO-LUMO gap differs by less than the "// &
894 "target accuracy during the iteration, the eigenvalue "// &
895 "self-consistency cycle stops. Unit: Hartree.", &
896 usage="EPS_ITER 0.00005", &
897 default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), &
898 unit_str="eV")
899
900 CALL section_add_keyword(section, keyword)
901 CALL keyword_release(keyword)
902
903 CALL keyword_create(keyword, __location__, name="PRINT_EXX", &
904 description="Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
905 "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
906 "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
907 "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
908 "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
909 "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
910 "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
911 "rank for large systems to prevent out of memory. "// &
912 "Such a high number of OMP threads would slow down the GW calculation "// &
913 "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
914 "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
915 "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
916 usage="PRINT_EXX TRUE", &
917 enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), &
918 enum_i_vals=[gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest], &
919 enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
920 "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
921 "the writing has been successful", &
922 "FALSE is needed if you want to do nothing here.", &
923 "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
924 "You have to provide an output file including the exact exchange. This file "// &
925 "has to be named 'exx.dat'.", &
926 "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
927 "self-energy is computed."), &
928 default_i_val=gw_no_print_exx)
929 CALL section_add_keyword(section, keyword)
930 CALL keyword_release(keyword)
931
932 CALL keyword_create(keyword, __location__, name="PRINT_SELF_ENERGY", &
933 description="Write the correlation self-energy and spectral function "// &
934 "to GW_level_N_self_energy.dat. Set the frequency grid with PRINT/GW_DOS/LOWER_BOUND, "// &
935 "UPPER_BOUND and a positive STEP. Orbital selection uses MIN_LEVEL_SELF_ENERGY "// &
936 "and MAX_LEVEL_SELF_ENERGY (zero maximum includes all corrected orbitals).", &
937 usage="PRINT_SELF_ENERGY", &
938 default_l_val=.false., &
939 lone_keyword_l_val=.true.)
940 CALL section_add_keyword(section, keyword)
941 CALL keyword_release(keyword)
942
943 CALL keyword_create(keyword, __location__, name="RI_SIGMA_X", &
944 description="If true, the exchange self-energy is calculated approximatively with RI. "// &
945 "If false, the Hartree-Fock implementation in CP2K is used.", &
946 usage="RI_SIGMA_X", &
947 default_l_val=.true., &
948 lone_keyword_l_val=.true.)
949 CALL section_add_keyword(section, keyword)
950 CALL keyword_release(keyword)
951
952 CALL keyword_create(keyword, __location__, name="IC_CORR_LIST", &
953 description="List of image charge correction from a previous calculation to be applied in G0W0 "// &
954 "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
955 "occupied MOs. The start corresponds to the first corrected GW level.", &
956 usage="IC_CORR_LIST <REAL> ... <REAL>", &
957 default_r_vals=[-1.0_dp], &
958 type_of_var=real_t, n_var=-1, unit_str="eV")
959 CALL section_add_keyword(section, keyword)
960 CALL keyword_release(keyword)
961
962 CALL keyword_create(keyword, __location__, name="IC_CORR_LIST_BETA", &
963 description="IC_CORR_LIST for beta spins in case of open shell calculation.", &
964 usage="IC_CORR_LIST_BETA <REAL> ... <REAL>", &
965 default_r_vals=[-1.0_dp], &
966 type_of_var=real_t, n_var=-1, unit_str="eV")
967 CALL section_add_keyword(section, keyword)
968 CALL keyword_release(keyword)
969
970 CALL keyword_create(keyword, __location__, name="PERIODIC_CORRECTION", &
971 description="If true, the periodic correction scheme is used employing k-points. "// &
972 "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
973 "more accurate than the periodic correction.", &
974 usage="PERIODIC_CORRECTION", &
975 default_l_val=.false., &
976 lone_keyword_l_val=.true.)
977 CALL section_add_keyword(section, keyword)
978 CALL keyword_release(keyword)
979
980 CALL keyword_create(keyword, __location__, name="IMAGE_CHARGE_MODEL", &
981 variants=["IC"], &
982 description="If true, an image charge model is applied to mimic the renormalization of "// &
983 "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
984 "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
985 "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
986 "the normal atoms have to be used.", &
987 usage="IC TRUE", &
988 default_l_val=.false., &
989 lone_keyword_l_val=.true.)
990 CALL section_add_keyword(section, keyword)
991 CALL keyword_release(keyword)
992
993 CALL keyword_create(keyword, __location__, name="ANALYTIC_CONTINUATION", &
994 description="Defines which type of analytic continuation for the self energy is used", &
995 usage="ANALYTIC_CONTINUATION", &
996 enum_c_vals=s2a("TWO_POLE", "PADE"), &
997 enum_i_vals=[gw_two_pole_model, gw_pade_approx], &
998 enum_desc=s2a("Use 'two-pole' model.", &
999 "Use Pade approximation."), &
1000 default_i_val=gw_pade_approx)
1001 CALL section_add_keyword(section, keyword)
1002 CALL keyword_release(keyword)
1003
1004 CALL keyword_create(keyword, __location__, name="NPARAM_PADE", &
1005 description="Number of parameters for the Pade approximation "// &
1006 "when using the latter for the analytic continuation of the "// &
1007 "self energy. 16 parameters (corresponding to 8 poles) are "// &
1008 "are recommended.", &
1009 usage="NPARAM_PADE 16", &
1010 default_i_val=16)
1011 CALL section_add_keyword(section, keyword)
1012 CALL keyword_release(keyword)
1013
1014 CALL keyword_create(keyword, __location__, name="GAMMA_ONLY_SIGMA", &
1015 variants=["GAMMA"], &
1016 description="If true, the correlation self-energy is only computed at the Gamma point. "// &
1017 "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
1018 usage="GAMMA TRUE", &
1019 default_l_val=.false., &
1020 lone_keyword_l_val=.true.)
1021 CALL section_add_keyword(section, keyword)
1022 CALL keyword_release(keyword)
1023
1024 CALL keyword_create(keyword, __location__, name="UPDATE_XC_ENERGY", &
1025 description="If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
1026 "is corrected using exact exchange and the RPA correlation energy.", &
1027 usage="UPDATE_XC_ENERGY", &
1028 default_l_val=.false., &
1029 lone_keyword_l_val=.true.)
1030 CALL section_add_keyword(section, keyword)
1031 CALL keyword_release(keyword)
1032
1033 CALL keyword_create(keyword, __location__, name="KPOINTS_SELF_ENERGY", &
1034 description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
1035 "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
1036 "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
1037 usage="KPOINTS_SELF_ENERGY nx ny nz", repeats=.true., &
1038 n_var=3, type_of_var=integer_t, default_i_vals=[0, 0, 0])
1039 CALL section_add_keyword(section, keyword)
1040 CALL keyword_release(keyword)
1041
1042 CALL keyword_create(keyword, __location__, name="REGULARIZATION_MINIMAX", &
1043 description="Tikhonov regularization for computing weights of the Fourier transform "// &
1044 "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
1045 "grids with 20 or more points and a small range.", &
1046 usage="REGULARIZATION_MINIMAX 1.0E-6", &
1047 default_r_val=0.0_dp)
1048 CALL section_add_keyword(section, keyword)
1049 CALL keyword_release(keyword)
1050
1051 CALL keyword_create(keyword, __location__, name="SOC", &
1052 description="Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
1053 "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
1054 "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
1055 "parameters in Table I.", &
1056 usage="SOC", &
1057 enum_c_vals=s2a("NONE", "LDA", "PBE"), &
1058 enum_i_vals=[soc_none, soc_lda, soc_pbe], &
1059 enum_desc=s2a("No SOC.", &
1060 "Use parameters from LDA (PADE) pseudopotential.", &
1061 "Use parameters from PBE pseudopotential."), &
1062 default_i_val=soc_none)
1063 CALL section_add_keyword(section, keyword)
1064 CALL keyword_release(keyword)
1065
1066 CALL keyword_create(keyword, __location__, name="SOC_ENERGY_WINDOW", &
1067 description="For perturbative SOC calculation, only "// &
1068 "take frontier levels in an energy window "// &
1069 "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
1070 "into account for the diagonalization of H^GW,SOC.", &
1071 usage="SOC_ENERGY_WINDOW 20.0_eV", &
1072 default_r_val=cp_unit_to_cp2k(value=50.0_dp, unit_str="eV"), &
1073 unit_str="eV")
1074 CALL section_add_keyword(section, keyword)
1075 CALL keyword_release(keyword)
1076
1077 CALL create_exact_rpa_diag_section(subsection)
1078 CALL section_add_subsection(section, subsection)
1079 CALL section_release(subsection)
1080
1081 ! here we generate a subsection for the periodic GW correction
1082 CALL create_periodic_gw_correction_section(subsection)
1083 CALL section_add_subsection(section, subsection)
1084 CALL section_release(subsection)
1085
1086 ! here we generate a subsection for Bethe-Salpeter
1087 CALL create_bse_section(subsection, run_bse_from_band_structure_section=.false.)
1088 CALL section_add_subsection(section, subsection)
1089 CALL section_release(subsection)
1090
1091 ! here we generate a subsection for image charge calculations
1092 CALL create_ic_section(subsection)
1093 CALL section_add_subsection(section, subsection)
1094 CALL section_release(subsection)
1095
1096 ! here we generate a subsection for calculating the GW band structures
1097 CALL create_kpoint_set_section(subsection)
1098 CALL section_add_subsection(section, subsection)
1099 CALL section_release(subsection)
1100
1101 ! here we generate a subsection for additional printing
1102 CALL create_print_section(subsection)
1103 CALL section_add_subsection(section, subsection)
1104 CALL section_release(subsection)
1105
1106 END SUBROUTINE create_ri_g0w0
1107
1108! **************************************************************************************************
1109!> \brief Input for GW from direct diagonalization of the full singlet RPA problem.
1110! **************************************************************************************************
1111 SUBROUTINE create_exact_rpa_diag_section(section)
1112 TYPE(section_type), POINTER :: section
1113 TYPE(keyword_type), POINTER :: keyword
1114
1115 NULLIFY (keyword)
1116 CALL section_create(section, __location__, name="EXACT_RPA_DIAG", &
1117 description="Compute GW self-energies by full RPA diagonalization, without analytic continuation. "// &
1118 "Available for closed-shell molecular, conventional one-shot GW."//char(10)//char(10)// &
1119 "**RPA excitations.** Indices $i,j$ denote occupied orbitals, $a,b$ virtual orbitals, "// &
1120 "$P$ an auxiliary RI index, and $\varepsilon_p$ an SCF orbital energy. "// &
1121 "Coulomb factors satisfy $(pq|rt)\approx\sum_P B_{P,pq}B_{P,rt}$. "// &
1122 "With $\Delta_{ia}=\varepsilon_a-\varepsilon_i$ and "// &
1123 "$K_{ia,jb}=\sum_P B_{P,ia}B_{P,jb}$, the singlet RPA matrices are"//char(10)//char(10)// &
1124 "$$A_{ia,jb}=\Delta_{ia}\delta_{ij}\delta_{ab}+2K_{ia,jb}, "// &
1125 "\qquad B^{\mathrm{RPA}}_{ia,jb}=2K_{ia,jb}.$$"//char(10)//char(10)// &
1126 "The symmetric squared RPA matrix is diagonalized:"// &
1127 char(10)//char(10)// &
1128 "$$C_{ia,jb}=\sqrt{\Delta_{ia}}(A+B^{\mathrm{RPA}})_{ia,jb}\sqrt{\Delta_{jb}}, "// &
1129 "\qquad \sum_{jb}C_{ia,jb}U_{jb,s}=\Omega_s^2U_{ia,s}.$$"//char(10)//char(10)// &
1130 "Here $s$ labels excitations, $\Omega_s>0$, and $U$ has orthonormal columns."//char(10)//char(10)// &
1131 "**Self-energy.** For output orbital $n$ and intermediate orbital $m$, define "// &
1132 "$g_{nm,s}=\sqrt{2/\Omega_s}\sum_{P,ia}B_{P,nm}B_{P,ia}\sqrt{\Delta_{ia}}U_{ia,s}$. "// &
1133 "The retarded correlation self-energy and orbital spectrum are"//char(10)//char(10)// &
1134 "$$\Sigma_n^{c,R}(\omega)=\sum_{m,s}\frac{g_{nm,s}^2} "// &
1135 "{\omega-\varepsilon_m+\tau_m\Omega_s+i\eta}, "// &
1136 "\qquad A_n(\omega)=-\frac1\pi\mathrm{Im} "// &
1137 "[\omega+i\eta_G-\varepsilon_n-\Delta_n^x-\Sigma_n^{c,R}(\omega)]^{-1}.$$"// &
1138 char(10)//char(10)// &
1139 "Here $\tau_m=+1$ for occupied and $-1$ for virtual orbitals, "// &
1140 "$\Delta_n^x=\langle n|\Sigma_x-v_{xc}|n\rangle$, "// &
1141 "$\eta$ is BROADENING_ETA and $\eta_G$ is PRINT/GW_DOS/BROADENING. "// &
1142 "Frequencies are energies ($\hbar=1$). Use PRINT_SELF_ENERGY for orbital files and "// &
1143 "PRINT/GW_DOS for the frequency grid and summed spectrum. CROSSING_SEARCH selects "// &
1144 "Z_SHOT or NEWTON for quasiparticle energies.", &
1145 n_keywords=2, n_subsections=0, repeats=.false.)
1146 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1147 description="Use direct full-RPA diagonalization for the GW self-energy.", &
1148 usage="&EXACT_RPA_DIAG", default_l_val=.false., lone_keyword_l_val=.true.)
1149 CALL section_add_keyword(section, keyword)
1150 CALL keyword_release(keyword)
1151 CALL keyword_create(keyword, __location__, name="BROADENING_ETA", &
1152 description="Positive $\eta$ in the retarded self-energy denominators shown above. "// &
1153 "Smaller values resolve narrower poles and require a finer frequency grid. "// &
1154 "The Green-function broadening is set separately by PRINT/GW_DOS/BROADENING.", &
1155 usage="BROADENING_ETA [eV] 0.1", &
1156 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), unit_str="eV")
1157 CALL section_add_keyword(section, keyword)
1158 CALL keyword_release(keyword)
1159
1160 END SUBROUTINE create_exact_rpa_diag_section
1161
1162! **************************************************************************************************
1163!> \brief ...
1164!> \param section ...
1165! **************************************************************************************************
1166 SUBROUTINE create_print_section(section)
1167 TYPE(section_type), POINTER :: section
1168
1169 TYPE(keyword_type), POINTER :: keyword
1170 TYPE(section_type), POINTER :: gw_dos_section, print_key
1171
1172 cpassert(.NOT. ASSOCIATED(section))
1173 NULLIFY (print_key, keyword)
1174 NULLIFY (gw_dos_section, keyword)
1175 CALL section_create(section, __location__, name="PRINT", &
1176 description="Section of possible print options specific for the GW code.", &
1177 n_keywords=0, n_subsections=2, repeats=.false.)
1178
1179 CALL cp_print_key_section_create(print_key, __location__, "LOCAL_BANDGAP", &
1180 description="Prints a local bandgap E_gap(r), derived from the local density of "// &
1181 "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1182 print_level=high_print_level, add_last=add_last_numeric, &
1183 filename="LOCAL_BANDGAP", &
1184 common_iter_levels=3)
1185
1186 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
1187 description="Energy window in the LDOS for searching the gap.", &
1188 usage="ENERGY_WINDOW 6.0", &
1189 default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="eV"), &
1190 unit_str="eV")
1191 CALL section_add_keyword(print_key, keyword)
1192 CALL keyword_release(keyword)
1193
1194 CALL keyword_create(keyword, __location__, name="ENERGY_SPACING", &
1195 description="Energy spacing of the LDOS for searching the gap.", &
1196 usage="ENERGY_SPACING 0.03", &
1197 default_r_val=cp_unit_to_cp2k(value=0.03_dp, unit_str="eV"), &
1198 unit_str="eV")
1199 CALL section_add_keyword(print_key, keyword)
1200 CALL keyword_release(keyword)
1201
1202 CALL keyword_create(keyword, __location__, name="LDOS_THRESHOLD_GAP", &
1203 description="Relative LDOS threshold that determines the local bandgap.", &
1204 usage="LDOS_THRESHOLD_GAP 0.1", &
1205 default_r_val=0.1_dp)
1206 CALL section_add_keyword(print_key, keyword)
1207 CALL keyword_release(keyword)
1208
1209 CALL keyword_create(keyword, __location__, name="STRIDE", &
1210 description="The stride (X,Y,Z) used to write the cube file "// &
1211 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1212 " 1 number valid for all components.", &
1213 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1214 CALL section_add_keyword(print_key, keyword)
1215 CALL keyword_release(keyword)
1216
1217 CALL section_add_subsection(section, print_key)
1218 CALL section_release(print_key)
1219
1220 CALL section_create(gw_dos_section, __location__, name="GW_DOS", &
1221 description="Real-frequency grid and orbital selection for GW self-energy and spectral output. "// &
1222 "A positive STEP writes the summed spectral function to spectral.dat.", &
1223 n_keywords=6, n_subsections=0, repeats=.false.)
1224
1225 CALL keyword_create(keyword, __location__, name="LOWER_BOUND", &
1226 description="Lower real-frequency bound for self-energy and spectral output, in eV.", &
1227 usage="LOWER_BOUND -20.0", &
1228 default_r_val=cp_unit_to_cp2k(value=-20.0_dp, unit_str="eV"), &
1229 unit_str="eV")
1230 CALL section_add_keyword(gw_dos_section, keyword)
1231 CALL keyword_release(keyword)
1232
1233 CALL keyword_create(keyword, __location__, name="UPPER_BOUND", &
1234 description="Upper real-frequency bound for self-energy and spectral output, in eV. "// &
1235 "The upper endpoint is excluded.", &
1236 usage="UPPER_BOUND 5.0", &
1237 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1238 unit_str="eV")
1239 CALL section_add_keyword(gw_dos_section, keyword)
1240 CALL keyword_release(keyword)
1241
1242 CALL keyword_create(keyword, __location__, name="STEP", &
1243 description="Spacing of the real-frequency grid. Zero disables the grid; use a positive "// &
1244 "value for PRINT_SELF_ENERGY or spectral output. Resolve the chosen broadening.", &
1245 usage="STEP 0.1", &
1246 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1247 unit_str="eV")
1248 CALL section_add_keyword(gw_dos_section, keyword)
1249 CALL keyword_release(keyword)
1250
1251 CALL keyword_create(keyword, __location__, name="MIN_LEVEL_SPECTRAL", &
1252 description="Lowest corrected molecular orbital included in the summed spectral function.", &
1253 usage="MIN_LEVEL_SPECTRAL 3", &
1254 default_i_val=1)
1255 CALL section_add_keyword(gw_dos_section, keyword)
1256 CALL keyword_release(keyword)
1257
1258 CALL keyword_create(keyword, __location__, name="MAX_LEVEL_SPECTRAL", &
1259 description="Highest corrected molecular orbital included in the summed spectral function. "// &
1260 "Zero includes all corrected orbitals.", &
1261 usage="MAX_LEVEL_SPECTRAL 6", &
1262 default_i_val=0)
1263 CALL section_add_keyword(gw_dos_section, keyword)
1264 CALL keyword_release(keyword)
1265
1266 CALL keyword_create(keyword, __location__, name="MIN_LEVEL_SELF_ENERGY", &
1267 description="Lowest corrected molecular orbital selected for self-energy files.", &
1268 usage="MIN_LEVEL_SELF_ENERGY 3", &
1269 default_i_val=1)
1270 CALL section_add_keyword(gw_dos_section, keyword)
1271 CALL keyword_release(keyword)
1272
1273 CALL keyword_create(keyword, __location__, name="MAX_LEVEL_SELF_ENERGY", &
1274 description="Highest corrected molecular orbital selected for self-energy files. A positive "// &
1275 "value also enables these files without PRINT_SELF_ENERGY. Zero selects all "// &
1276 "corrected orbitals when PRINT_SELF_ENERGY is enabled.", &
1277 usage="MAX_LEVEL_SELF_ENERGY 6", &
1278 default_i_val=0)
1279 CALL section_add_keyword(gw_dos_section, keyword)
1280 CALL keyword_release(keyword)
1281
1282 CALL keyword_create(keyword, __location__, name="BROADENING", &
1283 description="Nonnegative Green-function broadening $\eta_G$ for the spectral function. "// &
1284 "For EXACT_RPA_DIAG the total width is $\eta_G-\mathrm{Im}\Sigma_n^{c,R}$. "// &
1285 "PADE uses $\eta_G+|\mathrm{Im}\Sigma_n^c|$, following the GW_DOS convention.", &
1286 usage="BROADENING 0.001", &
1287 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1288 unit_str="eV")
1289 CALL section_add_keyword(gw_dos_section, keyword)
1290 CALL keyword_release(keyword)
1291
1292 CALL section_add_subsection(section, gw_dos_section)
1293 CALL section_release(gw_dos_section)
1294
1295 END SUBROUTINE create_print_section
1296
1297! **************************************************************************************************
1298!> \brief ...
1299!> \param section ...
1300! **************************************************************************************************
1301 SUBROUTINE create_periodic_gw_correction_section(section)
1302 TYPE(section_type), POINTER :: section
1303
1304 TYPE(keyword_type), POINTER :: keyword
1305
1306 cpassert(.NOT. ASSOCIATED(section))
1307 CALL section_create(section, __location__, name="PERIODIC_CORRECTION", &
1308 description="Parameters influencing correction for periodic GW. Old method, "// &
1309 "not recommended to use", &
1310 n_keywords=12, n_subsections=1, repeats=.false.)
1311
1312 NULLIFY (keyword)
1313
1314 CALL keyword_create(keyword, __location__, name="KPOINTS", &
1315 description="Specify number of k-points for a single k-point grid. Internally, a "// &
1316 "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1317 "point is excluded from the k-point mesh.", &
1318 usage="KPOINTS nx ny nz", repeats=.true., &
1319 n_var=3, type_of_var=integer_t, default_i_vals=[16, 16, 16])
1320 CALL section_add_keyword(section, keyword)
1321 CALL keyword_release(keyword)
1322
1323 CALL keyword_create(keyword, __location__, name="NUM_KP_GRIDS", &
1324 description="Number of k-point grids around the Gamma point with different resolution. "// &
1325 "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1326 "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1327 "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1328 usage="NUM_KP_GRIDS 5", &
1329 default_i_val=1)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL keyword_create(keyword, __location__, name="EPS_KPOINT", &
1334 description="If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1335 "neglected since the Gamma point is not included in the periodic correction.", &
1336 usage="EPS_KPOINT 1.0E-4", &
1337 default_r_val=1.0e-05_dp)
1338 CALL section_add_keyword(section, keyword)
1339 CALL keyword_release(keyword)
1340
1341 CALL keyword_create(keyword, __location__, name="MO_COEFF_GAMMA", &
1342 description="If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1343 "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1344 "expensive. It should be okay to use the Gamma MO coefficients.", &
1345 usage="MO_COEFF_GAMMA", &
1346 default_l_val=.true., &
1347 lone_keyword_l_val=.true.)
1348 CALL section_add_keyword(section, keyword)
1349 CALL keyword_release(keyword)
1350
1351 CALL keyword_create(keyword, __location__, name="AVERAGE_DEGENERATE_LEVELS", &
1352 variants=["ADL"], &
1353 description="If true, the correlation self-energy of degenerate levels is averaged.", &
1354 usage="AVERAGE_DEGENERATE_LEVELS", &
1355 default_l_val=.true., &
1356 lone_keyword_l_val=.true.)
1357 CALL section_add_keyword(section, keyword)
1358 CALL keyword_release(keyword)
1359
1360 CALL keyword_create(keyword, __location__, name="EPS_EIGENVAL", &
1361 description="Threshold for considering levels as degenerate. Unit: Hartree.", &
1362 usage="EPS_EIGENVAL 1.0E-5", &
1363 default_r_val=2.0e-04_dp)
1364 CALL section_add_keyword(section, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="EXTRAPOLATE_KPOINTS", &
1368 variants=["EXTRAPOLATE"], &
1369 description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1370 "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1371 usage="EXTRAPOLATE_KPOINTS FALSE", &
1372 default_l_val=.true., &
1373 lone_keyword_l_val=.true.)
1374 CALL section_add_keyword(section, keyword)
1375 CALL keyword_release(keyword)
1376
1377 CALL keyword_create(keyword, __location__, name="DO_AUX_BAS_GW", &
1378 description="If true, use a different basis for the periodic correction. This can be necessary "// &
1379 "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1380 "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1381 "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1382 usage="DO_AUX_BAS_GW TRUE", &
1383 default_l_val=.false., &
1384 lone_keyword_l_val=.true.)
1385 CALL section_add_keyword(section, keyword)
1386 CALL keyword_release(keyword)
1387
1388 CALL keyword_create(keyword, __location__, name="FRACTION_AUX_MOS", &
1389 description="Fraction how many MOs are used in the auxiliary basis.", &
1390 usage="FRACTION_AUX_MOS 0.6", &
1391 default_r_val=0.5_dp)
1392 CALL section_add_keyword(section, keyword)
1393 CALL keyword_release(keyword)
1394
1395 CALL keyword_create(keyword, __location__, name="NUM_OMEGA_POINTS", &
1396 description="Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1397 "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1398 usage="NUM_OMEGA_POINTS 200", &
1399 default_i_val=300)
1400 CALL section_add_keyword(section, keyword)
1401 CALL keyword_release(keyword)
1402
1403 END SUBROUTINE create_periodic_gw_correction_section
1404
1405! **************************************************************************************************
1406!> \brief The &BSE section, built once under RI_RPA%GW and once under PROPERTIES
1407!> \param section the section, created here
1408!> \param run_bse_from_band_structure_section .TRUE. for the copy under PROPERTIES, .FALSE. for the one under RI_RPA%GW;
1409!> selects the sentence of the description that names the GW behind the section
1410! **************************************************************************************************
1411 SUBROUTINE create_bse_section(section, run_bse_from_band_structure_section)
1412 TYPE(section_type), POINTER :: section
1413 LOGICAL, INTENT(IN) :: run_bse_from_band_structure_section
1414
1415 CHARACTER(LEN=:), ALLOCATABLE :: where_from
1416 TYPE(keyword_type), POINTER :: keyword
1417 TYPE(section_type), POINTER :: subsection
1418
1419 cpassert(.NOT. ASSOCIATED(section))
1420 IF (run_bse_from_band_structure_section) THEN
1421 where_from = "This section runs the BSE on the quasiparticle energies, the static screened "// &
1422 "interaction and the RI integrals of the low-scaling GW of PROPERTIES%BANDSTRUCTURE%GW "// &
1423 "(three-center RI integrals in the atomic-orbital basis; \‍[Wilhelm2021\‍]), which must be "// &
1424 "present in the same input and must not use RI_RS; its CUTOFF_RADIUS_RI and RI basis set "// &
1425 "are convergence parameters of PROPERTIES%BSE as well. "// &
1426 "The same section under XC%WF_CORRELATION%RI_RPA%GW "// &
1427 "runs the BSE on the $O(N^4)$-scaling GW of RI_RPA%GW (molecular-orbital basis; "// &
1428 "\‍[Wilhelm2016a\‍]) instead. Both sections treat non-periodic systems only."
1429 ELSE
1430 where_from = "This section runs the BSE on the $O(N^4)$-scaling GW of RI_RPA%GW (molecular-orbital "// &
1431 "basis; \‍[Wilhelm2016a\‍]), which provides the quasiparticle energies and the screening. "// &
1432 "The same section under PROPERTIES runs the BSE on the "// &
1433 "low-scaling GW of PROPERTIES%BANDSTRUCTURE%GW (three-center RI integrals in the "// &
1434 "atomic-orbital basis; \‍[Wilhelm2021\‍]) instead. Both sections treat non-periodic "// &
1435 "systems only."
1436 END IF
1437 CALL section_create(section, __location__, name="BSE", &
1438 description="Parameters for a calculation solving the Bethe-Salpeter equation "// &
1439 "(BSE) for electronic excitations. The full BSE "// &
1440 "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1441 "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1442 "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1443 "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1444 "enables, for example, the computation of electronic excitation energies $\Omega^{(n)}$ "// &
1445 "as well as optical properties. The BSE can be solved by diagonalizing "// &
1446 "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1447 "Reference: Eq. (8) (the full BSE), Eq. (10) (the matrix elements A and B with the "// &
1448 "singlet and triplet prefactors) and Eq. (18) (TDA) in \‍[Graml2026\‍]."// &
1449 newline//newline//where_from, citations=[wilhelm2016a, wilhelm2021, graml2026], &
1450 n_keywords=9, n_subsections=4, repeats=.false.)
1451
1452 NULLIFY (keyword)
1453
1454 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1455 description="Activates BSE calculations.", &
1456 usage="&BSE .TRUE.", &
1457 default_l_val=.false., lone_keyword_l_val=.true.)
1458 CALL section_add_keyword(section, keyword)
1459 CALL keyword_release(keyword)
1460
1461 CALL keyword_create(keyword, __location__, name="SPIN_CONFIG", &
1462 description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1463 usage="SPIN_CONFIG TRIPLET", &
1464 enum_c_vals=s2a("SINGLET", "TRIPLET"), &
1465 enum_i_vals=[bse_singlet, bse_triplet], &
1466 enum_desc=s2a("Computes singlet excitations.", &
1467 "Computes triplet excitations."), &
1468 default_i_val=bse_singlet)
1469 CALL section_add_keyword(section, keyword)
1470 CALL keyword_release(keyword)
1471
1472 CALL keyword_create(keyword, __location__, name="BSE_DIAG_METHOD", &
1473 description="Method for BSE calculations. "// &
1474 "Choose between full or iterative diagonalization.", &
1475 usage="BSE_DIAG_METHOD FULLDIAG", &
1476 enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), &
1477 enum_i_vals=[bse_fulldiag, bse_iterdiag], &
1478 enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1479 "Block Davidson iteration for the lowest NUM_EXC_EN excitations, "// &
1480 "applying the BSE matrices without forming them; settings in BSE_ITERAT."), &
1481 default_i_val=bse_fulldiag)
1482 CALL section_add_keyword(section, keyword)
1483 CALL keyword_release(keyword)
1484
1485 CALL keyword_create(keyword, __location__, name="TDA", &
1486 description="Level of approximation applied to BSE calculations. "// &
1487 "Choose between Tamm Dancoff approximation (TDA) and/or diagonalization of the full ABBA-matrix.", &
1488 usage="TDA ON", &
1489 enum_c_vals=s2a("ON", "OFF", "TDA+ABBA"), &
1490 enum_i_vals=[bse_tda, bse_abba, bse_both], &
1491 enum_desc=s2a("The TDA is applied, i.e. B=0.", &
1492 "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1493 "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1494 default_i_val=bse_tda)
1495 CALL section_add_keyword(section, keyword)
1496 CALL keyword_release(keyword)
1497
1498 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_OCC", &
1499 description="Remove all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1500 "to HOMO level larger than the given energy cutoff, i.e. "// &
1501 "$\varepsilon_i\in[\varepsilon_{i=\text{HOMO}}^{DFT}-E_\text{cut}^\text{occ},\varepsilon_{i=\text{HOMO}}^{DFT}]$. "// &
1502 "The cutoff is applied to the DFT eigenvalues, also when the BSE takes quasiparticle "// &
1503 "energies from the GW. "// &
1504 "Can be used to accelerate runtime and reduce memory consumption.", &
1505 usage="ENERGY_CUTOFF_OCC 10.0", unit_str="eV", &
1506 type_of_var=real_t, default_r_val=-1.0_dp)
1507 CALL section_add_keyword(section, keyword)
1508 CALL keyword_release(keyword)
1509
1510 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_EMPTY", &
1511 description="Remove all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1512 "to LUMO level larger than the given energy cutoff, i.e. "// &
1513 "$\varepsilon_a\in[\varepsilon_{a=\text{LUMO}}^{DFT},\varepsilon_{a=\text{LUMO}}^{DFT}+E_\text{cut}^\text{empty}]$. "// &
1514 "The cutoff is applied to the DFT eigenvalues, also when the BSE takes quasiparticle "// &
1515 "energies from the GW. "// &
1516 "Can be used to accelerate runtime and reduce memory consumption.", &
1517 usage="ENERGY_CUTOFF_EMPTY 10.0", unit_str="eV", &
1518 type_of_var=real_t, default_r_val=-1.0_dp)
1519 CALL section_add_keyword(section, keyword)
1520 CALL keyword_release(keyword)
1521
1522 CALL keyword_create(keyword, __location__, name="MEMORY_PER_PROC", &
1523 description="Memory per MPI rank in GB available to the BSE, the counterpart of "// &
1524 "MEMORY_PER_PROC in the GW section. -1: detected when the BSE first needs it, as the "// &
1525 "memory the rank holds plus 80 percent of the free memory of the node divided by its "// &
1526 "ranks. Every memory-heavy step takes what is left after the memory the rank holds "// &
1527 "at that moment: under PROPERTIES the three-center integrals are transformed in "// &
1528 "batches of RI atoms that fit, down to one atom per batch; with ITERDIAG the "// &
1529 "subspace ceiling and the matvec blocks are lowered to fit; with FULLDIAG the "// &
1530 "memory of the BSE matrices is fixed by the active window, and the run stops before "// &
1531 "the GW when it does not fit.", &
1532 usage="MEMORY_PER_PROC 8.0", &
1533 default_r_val=-1.0_dp)
1534 CALL section_add_keyword(section, keyword)
1535 CALL keyword_release(keyword)
1536
1537 CALL keyword_create(keyword, __location__, name="BSE_DEBUG_PRINT", &
1538 description="Activates debug print statements in the BSE calculation.", &
1539 usage="BSE_DEBUG_PRINT .TRUE.", &
1540 default_l_val=.false., lone_keyword_l_val=.true.)
1541 CALL section_add_keyword(section, keyword)
1542 CALL keyword_release(keyword)
1543
1544 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC", &
1545 description="Number of printed excitation levels with respective "// &
1546 "energies and oscillator strengths. Does not affect computation time.", &
1547 usage="NUM_PRINT_EXC 25", &
1548 default_i_val=25)
1549 CALL section_add_keyword(section, keyword)
1550 CALL keyword_release(keyword)
1551
1552 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC_DESCR", &
1553 description="Number of excitation levels for which the exciton "// &
1554 "descriptors are computed. Negative or too large "// &
1555 "NUM_PRINT_EXC_DESCR defaults to NUM_PRINT_EXC.", &
1556 usage="NUM_PRINT_EXC_DESCR 5", &
1557 default_i_val=0)
1558 CALL section_add_keyword(section, keyword)
1559 CALL keyword_release(keyword)
1560
1561 CALL keyword_create(keyword, __location__, name="PRINT_DIRECTIONAL_EXC_DESCR", &
1562 description="Activates printing of exciton descriptors per direction.", &
1563 usage="PRINT_DIRECTIONAL_EXC_DESCR .TRUE.", &
1564 default_l_val=.false., lone_keyword_l_val=.true.)
1565 CALL section_add_keyword(section, keyword)
1566 CALL keyword_release(keyword)
1567
1568 CALL keyword_create(keyword, __location__, name="PRINT_DIRECTIONAL_CROSSCORRELATION", &
1569 description="Prints the electron-hole crosscorrelation matrix as part of the "// &
1570 "exciton descriptors per direction. Only active together with "// &
1571 "PRINT_DIRECTIONAL_EXC_DESCR.", &
1572 usage="PRINT_DIRECTIONAL_CROSSCORRELATION .FALSE.", &
1573 default_l_val=.true., lone_keyword_l_val=.true.)
1574 CALL section_add_keyword(section, keyword)
1575 CALL keyword_release(keyword)
1576
1577 CALL keyword_create(keyword, __location__, name="EPS_X", &
1578 description="Threshold for printing contributions of singleparticle "// &
1579 "transitions, i.e. elements of the eigenvectors $X_{ia}^{(n)}$ and $Y_{ia}^{(n)}$.", &
1580 usage="EPS_X 0.1", &
1581 type_of_var=real_t, default_r_val=0.1_dp)
1582 CALL section_add_keyword(section, keyword)
1583 CALL keyword_release(keyword)
1584
1585 CALL keyword_create(keyword, __location__, name="USE_KS_ENERGIES", &
1586 description="Uses KS energies instead of GW quasiparticle energies.", &
1587 usage="USE_KS_ENERGIES .TRUE.", &
1588 default_l_val=.false., lone_keyword_l_val=.true.)
1589 CALL section_add_keyword(section, keyword)
1590 CALL keyword_release(keyword)
1591
1592 NULLIFY (subsection)
1593 CALL create_bse_screening_section(subsection)
1594 CALL section_add_subsection(section, subsection)
1595 CALL section_release(subsection)
1596
1597 NULLIFY (subsection)
1598 CALL create_bse_iterat_section(subsection)
1599 CALL section_add_subsection(section, subsection)
1600 CALL section_release(subsection)
1601
1602 NULLIFY (subsection)
1603 CALL create_bse_spectrum_section(subsection)
1604 CALL section_add_subsection(section, subsection)
1605 CALL section_release(subsection)
1606
1607 NULLIFY (subsection)
1608 CALL create_bse_nto_section(subsection)
1609 CALL section_add_subsection(section, subsection)
1610 CALL section_release(subsection)
1611
1612 END SUBROUTINE create_bse_section
1613
1614 SUBROUTINE create_bse_screening_section(section)
1615 TYPE(section_type), POINTER :: section
1616
1617 TYPE(keyword_type), POINTER :: keyword
1618
1619 cpassert(.NOT. ASSOCIATED(section))
1620
1621 CALL section_create(section, __location__, name="SCREENING_IN_W", &
1622 description="Screening $\epsilon$ applied to $W(\omega=0)=\epsilon^{-1}(\omega=0) v $ "// &
1623 "in the BSE calculation. Besides default BSE, i.e. $W_0$ (screening with DFT energies), "// &
1624 "a fixed $\alpha = \epsilon^{-1}(\omega)$ can be applied, which is similar to the mixing "// &
1625 "parameter for hybrid functionals in LR-TDDFT. In addition, the keywords TDHF "// &
1626 "(no screening - $\alpha = 1$) and RPA (infinite screening - $\alpha = 0$) can be applied.", &
1627 n_keywords=2, n_subsections=0, repeats=.false.)
1628
1629 NULLIFY (keyword)
1630
1631 CALL keyword_create( &
1632 keyword, __location__, name="_SECTION_PARAMETERS_", &
1633 description="Shortcut for the most common functional combinations.", &
1634 usage="&xc_functional BLYP", &
1635 enum_c_vals=s2a("W_0", "TDHF", "RPA", "ALPHA"), &
1636 enum_i_vals=[bse_screening_w0, bse_screening_tdhf, bse_screening_rpa, bse_screening_alpha], &
1637 enum_desc=s2a("The Coulomb interaction is screened by applying DFT energies "// &
1638 "$\varepsilon_p^{DFT}$, which is typically used for GW-BSE and "// &
1639 "often labeled as $W_0$.", &
1640 "The Coulomb interaction is not screened, i.e. $W_{pq,rs}(\omega=0) "// &
1641 "\rightarrow v_{pq,rs}$ enters.", &
1642 "Infinite screening is applied, i.e. $W_{pq,rs}(\omega=0) \rightarrow 0$.", &
1643 "Arbitrary screening parameter. Specify within section."), &
1644 default_i_val=bse_screening_w0, &
1645 lone_keyword_i_val=bse_screening_w0)
1646 CALL section_add_keyword(section, keyword)
1647 CALL keyword_release(keyword)
1648
1649 CALL keyword_create(keyword, __location__, name="ALPHA", &
1650 description="Screening parameter similar to the mixing in hybrid functionals used in TDDFT. "// &
1651 "$\alpha$ mimicks the screening $\epsilon^{-1}(\omega)$ and enforces $W = \alpha v$ "// &
1652 "in the BSE calculation.", &
1653 usage="ALPHA 0.25", &
1654 type_of_var=real_t, default_r_val=-1.00_dp)
1655 CALL section_add_keyword(section, keyword)
1656 CALL keyword_release(keyword)
1657
1658 END SUBROUTINE create_bse_screening_section
1659
1660 SUBROUTINE create_bse_nto_section(print_key)
1661 TYPE(section_type), POINTER :: print_key
1662
1663 TYPE(keyword_type), POINTER :: keyword
1664
1665 cpassert(.NOT. ASSOCIATED(print_key))
1666
1667 CALL cp_print_key_section_create(print_key, __location__, name="NTO_ANALYSIS", &
1668 description="Perform a natural transition orbital analysis, i.e. the transition density matrix "// &
1669 "$T^{(n)}=\left( \begin{array}{cc}0& {X}^{(n)}\\ \left({Y}^{(n)} \right)^T & 0\end{array} \right)$ "// &
1670 "is decomposed into its singular values "// &
1671 "$T^{(n)} = {U}^{(n)} {\Lambda^{(n)}} \left({V}^{(n)}\right)^T$ "// &
1672 "in order to compute the NTO pairs "// &
1673 "$\phi_I^{(n)}(\mathbf{r}_e) = \sum_{p=1}^{N_b} \varphi_p(\mathbf{r}_e) V_{p,I}^{(n)}$ for the electron and "// &
1674 "$\chi_I^{(n)}(\mathbf{r}_h) = \sum_{q=1}^{N_b} \varphi_q(\mathbf{r}_h) U_{q,I}^{(n)}$ for the hole.", &
1675 print_level=debug_print_level + 1, & ! Corresponds to "off" as default behavior
1676 filename="BSE-NTO_ANALYSIS") ! All other print levels will trigger the analysis
1677 ! cf. input/cp_output_handling.F:cp_print_key_section_create
1678
1679 NULLIFY (keyword)
1680 CALL keyword_create(keyword, __location__, name="EPS_NTO_EIGVAL", &
1681 description="Threshold for NTO eigenvalues, i.e. only "// &
1682 "${\left(\lambda_I^{(n)}\right)}^2$ > EPS_NTO_EIGVAL are considered.", &
1683 usage="EPS_NTO_EIGVAL 0.01", &
1684 n_var=1, &
1685 type_of_var=real_t, &
1686 default_r_val=0.01_dp)
1687 CALL section_add_keyword(print_key, keyword)
1688 CALL keyword_release(keyword)
1689
1690 CALL keyword_create(keyword, __location__, name="EPS_OSC_STR", &
1691 description="Threshold of oscillator strengths $f^{(n)}$ for an excitation level. "// &
1692 "In case, the excitation level n has a smaller oscillator strength, the "// &
1693 "NTOs for this excitation level are not printed.", &
1694 usage="EPS_OSC_STR 0.01", &
1695 n_var=1, &
1696 type_of_var=real_t, &
1697 default_r_val=-1.0_dp)
1698 CALL section_add_keyword(print_key, keyword)
1699 CALL keyword_release(keyword)
1700
1701 CALL keyword_create(keyword, __location__, name="NUM_PRINT_EXC_NTOS", &
1702 description="Number of excitation level $n$ up to which NTOs are printed. "// &
1703 "By default, this is set to NUM_PRINT_EXC. Negative or too large "// &
1704 "NUM_PRINT_EXC_NTOS defaults to NUM_PRINT_EXC.", &
1705 usage="NUM_PRINT_EXC_NTOS 5", &
1706 n_var=1, &
1707 type_of_var=integer_t, &
1708 default_i_val=-1)
1709 CALL section_add_keyword(print_key, keyword)
1710 CALL keyword_release(keyword)
1711
1712 CALL keyword_create(keyword, __location__, name="STATE_LIST", &
1713 description="Specifies a list of excitation levels $n$ for which NTOs are printed. "// &
1714 "Overrides NUM_PRINT_EXC_NTOS.", &
1715 usage="STATE_LIST {integer} {integer} .. {integer}", &
1716 n_var=-1, type_of_var=integer_t)
1717 CALL section_add_keyword(print_key, keyword)
1718 CALL keyword_release(keyword)
1719
1720 CALL keyword_create(keyword, __location__, name="CUBE_FILES", &
1721 description="Print NTOs on Cube Files", &
1722 usage="CUBE_FILES {logical}", repeats=.false., n_var=1, &
1723 default_l_val=.true., lone_keyword_l_val=.true., type_of_var=logical_t)
1724 CALL section_add_keyword(print_key, keyword)
1725 CALL keyword_release(keyword)
1726
1727 CALL keyword_create(keyword, __location__, name="STRIDE", &
1728 description="The stride (X,Y,Z) used to write the cube file "// &
1729 "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1730 " 1 number valid for all components.", &
1731 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1732 CALL section_add_keyword(print_key, keyword)
1733 CALL keyword_release(keyword)
1734
1735 CALL keyword_create(keyword, __location__, name="APPEND", &
1736 description="append the cube files when they already exist", &
1737 default_l_val=.false., lone_keyword_l_val=.true.)
1738 CALL section_add_keyword(print_key, keyword)
1739 CALL keyword_release(keyword)
1740
1741 END SUBROUTINE create_bse_nto_section
1742
1743 SUBROUTINE create_bse_spectrum_section(section)
1744 TYPE(section_type), POINTER :: section
1745
1746 TYPE(keyword_type), POINTER :: keyword
1747
1748 cpassert(.NOT. ASSOCIATED(section))
1749 CALL section_create(section, __location__, name="BSE_SPECTRUM", &
1750 description="Parameters influencing the output of the optical absorption spectrum, i.e. "// &
1751 "the dynamical dipole polarizability tensor $\alpha_{\mu,\mu'}(\omega)$ "// &
1752 "($\mu,\mu'\in\{x,y,z\}$), obtained from a BSE calculation, which is defined as "// &
1753 "$ \alpha_{\mu,\mu'}(\omega) = \sum_n \frac{2 E^{(n)} d^{(n)}_{\mu} d^{(n)}_{\mu'}} "// &
1754 "{(\omega+i\eta)^2-\left(\Omega^{(n)}\right)^2} $. "// &
1755 "The printed file will contain the specified frequency range $\omega$ and the "// &
1756 "corresponding imaginary part of the average $\bar{\alpha}(\omega)=\frac{1}{3}\mathrm{Tr} "// &
1757 "\left[ \alpha_{\mu,\mu'}(\omega)\right]$ as well as of the elements of $\alpha_{\mu,\mu'}(\omega)$.", &
1758 n_keywords=9, n_subsections=0, repeats=.false.)
1759
1760 NULLIFY (keyword)
1761
1762 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1763 description="Activates printing of optical absorption spectrum from the BSE calculation.", &
1764 usage="&BSE .TRUE.", &
1765 default_l_val=.false., lone_keyword_l_val=.true.)
1766 CALL section_add_keyword(section, keyword)
1767 CALL keyword_release(keyword)
1768
1769 CALL keyword_create(keyword, __location__, name="FREQUENCY_STEP_SIZE", &
1770 description="Step size of frequencies for the optical absorption spectrum.", &
1771 usage="FREQUENCY_STEP_SIZE 0.1", unit_str="eV", &
1772 type_of_var=real_t, &
1773 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"))
1774 CALL section_add_keyword(section, keyword)
1775 CALL keyword_release(keyword)
1776
1777 CALL keyword_create(keyword, __location__, name="FREQUENCY_STARTING_POINT", &
1778 description="First frequency to print in the optical absorption spectrum.", &
1779 usage="FREQUENCY_STARTING_POINT 0", unit_str="eV", &
1780 type_of_var=real_t, default_r_val=0.0_dp)
1781 CALL section_add_keyword(section, keyword)
1782 CALL keyword_release(keyword)
1783
1784 CALL keyword_create(keyword, __location__, name="FREQUENCY_END_POINT", &
1785 description="Last frequency to print in the optical absorption spectrum.", &
1786 usage="FREQUENCY_END_POINT 0", unit_str="eV", &
1787 type_of_var=real_t, &
1788 default_r_val=cp_unit_to_cp2k(value=100.0_dp, unit_str="eV"))
1789 CALL section_add_keyword(section, keyword)
1790 CALL keyword_release(keyword)
1791
1792 CALL keyword_create(keyword, __location__, name="ETA_LIST", &
1793 description="List of broadening of the peaks in the optical absorption spectrum.", &
1794 usage="ETA_LIST 0.01 ...", unit_str="eV", &
1795 default_r_vals=[cp_unit_to_cp2k(value=0.01_dp, unit_str="eV")], &
1796 type_of_var=real_t, n_var=-1)
1797 CALL section_add_keyword(section, keyword)
1798 CALL keyword_release(keyword)
1799
1800 END SUBROUTINE create_bse_spectrum_section
1801
1802! **************************************************************************************************
1803!> \brief ...
1804!> \param section ...
1805! **************************************************************************************************
1806 SUBROUTINE create_bse_iterat_section(section)
1807 TYPE(section_type), POINTER :: section
1808
1809 TYPE(keyword_type), POINTER :: keyword
1810
1811 cpassert(.NOT. ASSOCIATED(section))
1812 CALL section_create(section, __location__, name="BSE_ITERAT", &
1813 description="Parameters of the iterative (block Davidson) solution of the "// &
1814 "Bethe-Salpeter equation for the lowest excitations, which is invoked by "// &
1815 "BSE_DIAG_METHOD ITERDIAG.", &
1816 n_keywords=8, n_subsections=0, repeats=.false.)
1817
1818 NULLIFY (keyword)
1819
1820 CALL keyword_create(keyword, __location__, name="NUM_EXC_EN", &
1821 description="Number of lowest excitation energies computed and printed. "// &
1822 "The absorption spectrum of BSE_SPECTRUM sums over these states only.", &
1823 usage="NUM_EXC_EN 10", &
1824 default_i_val=10)
1825 CALL section_add_keyword(section, keyword)
1826 CALL keyword_release(keyword)
1827
1828 CALL keyword_create(keyword, __location__, name="NUM_BUFFER_STATES", &
1829 description="States carried above NUM_EXC_EN so that a degenerate group at the "// &
1830 "upper boundary converges as a whole. They are not printed and need not converge.", &
1831 usage="NUM_BUFFER_STATES 4", &
1832 default_i_val=4)
1833 CALL section_add_keyword(section, keyword)
1834 CALL keyword_release(keyword)
1835
1836 CALL keyword_create(keyword, __location__, name="NUM_GUESS_TRANSITIONS", &
1837 description="Number of transitions with the lowest diagonal on which A (and B) "// &
1838 "are built exactly and diagonalized for the initial guess. Its eigenvalues bound "// &
1839 "the true energies from above and are checked against the converged ones. "// &
1840 "0: unit vectors on the lowest diagonal entries. The default is large because "// &
1841 "the block is cheap against the solver's iterations and a large block also seeds "// &
1842 "excitations built from transitions far up the diagonal ordering. Memory: the "// &
1843 "square of this number in doubles per MPI rank.", &
1844 usage="NUM_GUESS_TRANSITIONS 512", &
1845 default_i_val=512)
1846 CALL section_add_keyword(section, keyword)
1847 CALL keyword_release(keyword)
1848
1849 CALL keyword_create(keyword, __location__, name="BLOCK_SIZE", &
1850 description="Maximum number of correction vectors (and kernel applications) "// &
1851 "added to the subspace per iteration. -1: 32, or the number of tracked states "// &
1852 "if fewer. Measured on a 200-state nanographene: 32 within 5 % of the best "// &
1853 "width, 8 twice as slow.", &
1854 usage="BLOCK_SIZE 8", &
1855 default_i_val=-1)
1856 CALL section_add_keyword(section, keyword)
1857 CALL keyword_release(keyword)
1858
1859 CALL keyword_create(keyword, __location__, name="MAX_SUBSPACE_FACTOR", &
1860 description="Subspace ceiling in units of (NUM_EXC_EN+NUM_BUFFER_STATES) before a "// &
1861 "thick restart, lowered to what MEMORY_PER_PROC of the BSE section leaves; -1 starts "// &
1862 "from 20.", &
1863 usage="MAX_SUBSPACE_FACTOR 5", &
1864 default_i_val=10)
1865 CALL section_add_keyword(section, keyword)
1866 CALL keyword_release(keyword)
1867
1868 CALL keyword_create(keyword, __location__, name="MATVEC_BLOCK_COLUMNS", &
1869 description="Trial vectors the kernel applies per pass. The replicated work "// &
1870 "arrays of one pass are n_arrays*N_ov*MATVEC_BLOCK_COLUMNS doubles, n_arrays 3 for "// &
1871 "the TDA and 4 otherwise. Never more than the columns of the call. Measured: flat "// &
1872 "from 8 to 64, up to 28x slower in the gather at 128 and above. -1: as many as "// &
1873 "the memory MEMORY_PER_PROC of the BSE section leaves allows.", &
1874 usage="MATVEC_BLOCK_COLUMNS 32", &
1875 default_i_val=32)
1876 CALL section_add_keyword(section, keyword)
1877 CALL keyword_release(keyword)
1878
1879 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1880 description="Maximum number of Davidson iterations. The calculation aborts if it "// &
1881 "is reached before convergence.", &
1882 usage="MAX_ITER 100", &
1883 default_i_val=100)
1884 CALL section_add_keyword(section, keyword)
1885 CALL keyword_release(keyword)
1886
1887 CALL keyword_create(keyword, __location__, name="CONVERGENCE_CRITERION", &
1888 description="Which of EPS_ENERGY (change of each excitation energy between "// &
1889 "iterations) and EPS_RES (residual norm of each state) must hold.", &
1890 usage="CONVERGENCE_CRITERION AND", &
1891 enum_c_vals=s2a("EN", "RES", "OR", "AND"), &
1892 enum_i_vals=[bse_iter_en_cond, bse_iter_res_cond, bse_iter_or_cond, &
1893 bse_iter_and_cond], &
1894 enum_desc=s2a("The energy criterion EPS_ENERGY has to hold.", &
1895 "The residual criterion EPS_RES has to hold.", &
1896 "One of the two criteria has to hold.", &
1897 "Both criteria have to hold."), &
1898 default_i_val=bse_iter_and_cond)
1899 CALL section_add_keyword(section, keyword)
1900 CALL keyword_release(keyword)
1901
1902 CALL keyword_create(keyword, __location__, name="EPS_RES", &
1903 description="Threshold on the Euclidean residual norm of every requested state "// &
1904 "(atomic units). Controls the eigenvector accuracy and thereby oscillator "// &
1905 "strengths and descriptors.", &
1906 usage="EPS_RES 1.0E-6", &
1907 type_of_var=real_t, default_r_val=1.0e-6_dp)
1908 CALL section_add_keyword(section, keyword)
1909 CALL keyword_release(keyword)
1910
1911 CALL keyword_create(keyword, __location__, name="EPS_ENERGY", &
1912 description="Threshold on the change of every requested excitation energy "// &
1913 "between two iterations.", &
1914 usage="EPS_ENERGY 1.0E-6", unit_str="eV", &
1915 type_of_var=real_t, &
1916 default_r_val=cp_unit_to_cp2k(value=1.0e-6_dp, unit_str="eV"))
1917 CALL section_add_keyword(section, keyword)
1918 CALL keyword_release(keyword)
1919
1920 CALL keyword_create(keyword, __location__, name="PRECONDITIONER", &
1921 description="Diagonal used in the Davidson correction: the diagonal of A "// &
1922 "including the kernel, or the bare quasiparticle energy differences.", &
1923 usage="PRECONDITIONER FULL_DIAGONAL", &
1924 enum_c_vals=s2a("FULL_DIAGONAL", "QP_DIFFERENCE"), &
1925 enum_i_vals=[bse_precond_full_diag, bse_precond_qp_diff], &
1926 enum_desc=s2a("Diagonal of A including the exchange and the screened term.", &
1927 "Quasiparticle energy differences."), &
1928 default_i_val=bse_precond_full_diag)
1929 CALL section_add_keyword(section, keyword)
1930 CALL keyword_release(keyword)
1931
1932 CALL keyword_create(keyword, __location__, name="ABBA_SOLVER", &
1933 description="Paired solver beyond the TDA: block Davidson on (A+B)(A-B) in the "// &
1934 "(A-B) inner product, or the paired-subspace Davidson of Olsen and Stratmann. "// &
1935 "No automatic fallback between the two.", &
1936 usage="ABBA_SOLVER MK_DAVIDSON", &
1937 enum_c_vals=s2a("MK_DAVIDSON", "OLSEN_STRATMANN"), &
1938 enum_i_vals=[bse_abba_mk_davidson, bse_abba_olsen_stratmann], &
1939 enum_desc=s2a("Block Davidson on (A+B)(A-B) in the (A-B) inner product.", &
1940 "Paired-subspace Davidson of Olsen and Stratmann."), &
1941 default_i_val=bse_abba_mk_davidson)
1942 CALL section_add_keyword(section, keyword)
1943 CALL keyword_release(keyword)
1944 END SUBROUTINE create_bse_iterat_section
1945
1946! **************************************************************************************************
1947!> \brief ...
1948!> \param section ...
1949! **************************************************************************************************
1950 SUBROUTINE create_ic_section(section)
1951 TYPE(section_type), POINTER :: section
1952
1953 TYPE(keyword_type), POINTER :: keyword
1954
1955 cpassert(.NOT. ASSOCIATED(section))
1956 CALL section_create(section, __location__, name="IC", &
1957 description="Parameters influencing the image charge correction. "// &
1958 "The image plane is always an xy plane, so adjust the molecule according "// &
1959 "to that. ", &
1960 n_keywords=3, n_subsections=1, repeats=.false.)
1961
1962 NULLIFY (keyword)
1963
1964 CALL keyword_create(keyword, __location__, name="PRINT_IC_LIST", &
1965 description="If true, the image charge correction values are printed in a list, "// &
1966 "such that it can be used as input for a subsequent evGW calculation.", &
1967 usage="PRINT_IC_LIST .TRUE.", &
1968 default_l_val=.false., &
1969 lone_keyword_l_val=.true.)
1970 CALL section_add_keyword(section, keyword)
1971 CALL keyword_release(keyword)
1972
1973 CALL keyword_create(keyword, __location__, name="EPS_DIST", &
1974 description="Threshold where molecule and image molecule have to coincide. ", &
1975 usage="EPS_DIST 0.1", unit_str="angstrom", &
1976 type_of_var=real_t, default_r_val=3.0e-02_dp, repeats=.false.)
1977 CALL section_add_keyword(section, keyword)
1978 CALL keyword_release(keyword)
1979
1980 END SUBROUTINE create_ic_section
1981
1982! **************************************************************************************************
1983!> \brief ...
1984!> \param section ...
1985! **************************************************************************************************
1986 SUBROUTINE create_low_scaling(section)
1987 TYPE(section_type), POINTER :: section
1988
1989 TYPE(keyword_type), POINTER :: keyword
1990 TYPE(section_type), POINTER :: subsection
1991
1992 cpassert(.NOT. ASSOCIATED(section))
1993 CALL section_create( &
1994 section, __location__, name="LOW_SCALING", &
1995 description="Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1996 "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1997 "SORT_BASIS EXP should be specified in DFT section.", &
1998 n_keywords=12, n_subsections=2, repeats=.false., &
1999 citations=[wilhelm2016b, wilhelm2018, bussy2023])
2000
2001 NULLIFY (keyword)
2002 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2003 description="Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
2004 usage="&LOW_SCALING .TRUE.", &
2005 default_l_val=.false., lone_keyword_l_val=.true.)
2006 CALL section_add_keyword(section, keyword)
2007 CALL keyword_release(keyword)
2008
2009 CALL keyword_create(keyword, __location__, name="MEMORY_CUT", &
2010 description="Reduces memory for sparse tensor contractions by this factor. "// &
2011 "A high value leads to some loss of performance. "// &
2012 "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
2013 "but does not reduce storage of '3c ints'.", &
2014 usage="MEMORY_CUT 16", &
2015 default_i_val=5)
2016 CALL section_add_keyword(section, keyword)
2017 CALL keyword_release(keyword)
2018
2019 CALL keyword_create(keyword, __location__, name="MEMORY_INFO", &
2020 description="Decide whether to print memory info on the sparse matrices.", &
2021 usage="MEMORY_INFO", &
2022 default_l_val=.false., &
2023 lone_keyword_l_val=.true.)
2024 CALL section_add_keyword(section, keyword)
2025 CALL keyword_release(keyword)
2026
2027 CALL keyword_create( &
2028 keyword, __location__, name="EPS_FILTER", &
2029 description="Determines a threshold for the DBCSR based multiply. "// &
2030 "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
2031 usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
2032 default_r_val=1.0e-9_dp)
2033 CALL section_add_keyword(section, keyword)
2034 CALL keyword_release(keyword)
2035
2036 CALL keyword_create( &
2037 keyword, __location__, name="EPS_FILTER_FACTOR", &
2038 description="Multiply EPS_FILTER with this factor to determine filter epsilon "// &
2039 "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
2040 "Default should be kept.", &
2041 type_of_var=real_t, &
2042 default_r_val=10.0_dp)
2043 CALL section_add_keyword(section, keyword)
2044 CALL keyword_release(keyword)
2045
2046 CALL keyword_create( &
2047 keyword, __location__, &
2048 name="EPS_STORAGE_SCALING", &
2049 variants=["EPS_STORAGE"], &
2050 description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
2051 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
2052 default_r_val=1.0e-3_dp)
2053 CALL section_add_keyword(section, keyword)
2054 CALL keyword_release(keyword)
2055
2056 CALL keyword_create( &
2057 keyword, __location__, &
2058 name="DO_KPOINTS", &
2059 description="Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
2060 "cubic RPA.", &
2061 usage="DO_KPOINTS", &
2062 default_l_val=.false., &
2063 lone_keyword_l_val=.true.)
2064 CALL section_add_keyword(section, keyword)
2065 CALL keyword_release(keyword)
2066
2067 CALL keyword_create( &
2068 keyword, __location__, name="KPOINTS", &
2069 description="Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
2070 "For periodic calculations, kpoints are used for the density response, the "// &
2071 "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
2072 "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
2073 usage="KPOINTS N_x N_y N_z", &
2074 n_var=3, type_of_var=integer_t, default_i_vals=[0, 0, 0])
2075 CALL section_add_keyword(section, keyword)
2076 CALL keyword_release(keyword)
2077
2078 CALL keyword_create( &
2079 keyword, __location__, &
2080 name="KPOINT_WEIGHTS_W", &
2081 description="For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
2082 "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
2083 "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
2084 "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
2085 usage="KPOINT_WEIGHTS_W AUTO", &
2086 enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), &
2087 enum_i_vals=[kp_weights_w_tailored, kp_weights_w_auto, kp_weights_w_uniform], &
2088 enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// &
2089 "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
2090 "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
2091 "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
2092 "weights for correlation self-energy).", &
2093 "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
2094 default_i_val=kp_weights_w_uniform)
2095 CALL section_add_keyword(section, keyword)
2096 CALL keyword_release(keyword)
2097
2098 CALL keyword_create( &
2099 keyword, __location__, &
2100 name="EXPONENT_TAILORED_WEIGHTS", &
2101 description="Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
2102 "TAILORED' is chosen.", &
2103 usage="EXPONENT_TAILORED_WEIGHTS -2", &
2104 default_r_val=-2.0_dp)
2105 CALL section_add_keyword(section, keyword)
2106 CALL keyword_release(keyword)
2107
2108 CALL keyword_create( &
2109 keyword, __location__, &
2110 name="REGULARIZATION_RI", &
2111 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
2112 "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
2113 "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
2114 usage="REGULARIZATION_RI 1.0E-4", &
2115 default_r_val=0.0_dp)
2116 CALL section_add_keyword(section, keyword)
2117 CALL keyword_release(keyword)
2118
2119 CALL keyword_create( &
2120 keyword, __location__, &
2121 name="EPS_EIGVAL_S", &
2122 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
2123 "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
2124 usage="EPS_EIGVAL_S 1.0E-3", &
2125 default_r_val=0.0_dp)
2126 CALL section_add_keyword(section, keyword)
2127 CALL keyword_release(keyword)
2128
2129 CALL keyword_create( &
2130 keyword, __location__, &
2131 name="EPS_EIGVAL_S_GAMMA", &
2132 description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
2133 "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
2134 usage="EPS_EIGVAL_S_GAMMA 1.0E-3", &
2135 default_r_val=0.0_dp)
2136 CALL section_add_keyword(section, keyword)
2137 CALL keyword_release(keyword)
2138
2139 CALL keyword_create( &
2140 keyword, __location__, &
2141 name="MAKE_CHI_POS_DEFINITE", &
2142 description="If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
2143 "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
2144 "Cholesky decomposition of epsilon(iw,k) fails.", &
2145 usage="MAKE_CHI_POS_DEFINITE", &
2146 default_l_val=.true., &
2147 lone_keyword_l_val=.true.)
2148 CALL section_add_keyword(section, keyword)
2149 CALL keyword_release(keyword)
2150
2151 CALL keyword_create( &
2152 keyword, __location__, &
2153 name="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
2154 description="If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
2155 "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
2156 "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
2157 "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
2158 usage="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
2159 default_l_val=.false., &
2160 lone_keyword_l_val=.true.)
2161 CALL section_add_keyword(section, keyword)
2162 CALL keyword_release(keyword)
2163
2164 CALL keyword_create( &
2165 keyword, __location__, &
2166 name="DO_EXTRAPOLATE_KPOINTS", &
2167 description="If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
2168 "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
2169 "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
2170 usage="DO_EXTRAPOLATE_KPOINTS FALSE", &
2171 default_l_val=.true., &
2172 lone_keyword_l_val=.true.)
2173 CALL section_add_keyword(section, keyword)
2174 CALL keyword_release(keyword)
2175
2176 CALL keyword_create( &
2177 keyword, __location__, &
2178 name="TRUNC_COULOMB_RI_X", &
2179 description="If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
2180 "periodic GW.", &
2181 usage="TRUNC_COULOMB_RI_X", &
2182 default_l_val=.true., &
2183 lone_keyword_l_val=.true.)
2184 CALL section_add_keyword(section, keyword)
2185 CALL keyword_release(keyword)
2186
2187 CALL keyword_create( &
2188 keyword, __location__, &
2189 name="REL_CUTOFF_TRUNC_COULOMB_RI_X", &
2190 description="Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
2191 "good choice; still needs to be evaluated for RI schemes. ", &
2192 usage="REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
2193 default_r_val=0.5_dp)
2194 CALL section_add_keyword(section, keyword)
2195 CALL keyword_release(keyword)
2196
2197 CALL keyword_create( &
2198 keyword, __location__, &
2199 name="KEEP_QUADRATURE", &
2200 variants=s2a("KEEP_WEIGHTS", "KEEP_QUAD", "KEEP_WEIGHT"), &
2201 description="Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
2202 "the run. Allows to have consistent force evaluations.", &
2203 usage="KEEP_QUADRATURE", &
2204 default_l_val=.true., &
2205 lone_keyword_l_val=.true.)
2206 CALL section_add_keyword(section, keyword)
2207 CALL keyword_release(keyword)
2208
2209 CALL keyword_create( &
2210 keyword, __location__, &
2211 name="K_MESH_G_FACTOR", &
2212 description="The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
2213 "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
2214 "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
2215 "non-periodic).", &
2216 default_i_val=1)
2217 CALL section_add_keyword(section, keyword)
2218 CALL keyword_release(keyword)
2219
2220 CALL keyword_create( &
2221 keyword, __location__, &
2222 name="MIN_BLOCK_SIZE", &
2223 description="Minimum tensor block size. Adjusting this value may have minor effect on "// &
2224 "performance but default should be good enough.", &
2225 default_i_val=5)
2226 CALL section_add_keyword(section, keyword)
2227 CALL keyword_release(keyword)
2228
2229 CALL keyword_create( &
2230 keyword, __location__, &
2231 name="MIN_BLOCK_SIZE_MO", &
2232 description="Tensor block size for MOs. Only relevant for GW calculations. "// &
2233 "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
2234 "set this parameter to a smaller number if GW runs out of memory. "// &
2235 "Otherwise the default should not be changed.", &
2236 default_i_val=64)
2237 CALL section_add_keyword(section, keyword)
2238 CALL keyword_release(keyword)
2239
2240 NULLIFY (subsection)
2241 CALL create_low_scaling_cphf(subsection)
2242 CALL section_add_subsection(section, subsection)
2243 CALL section_release(subsection)
2244
2245 END SUBROUTINE create_low_scaling
2246
2247! **************************************************************************************************
2248!> \brief ...
2249!> \param section ...
2250! **************************************************************************************************
2251 SUBROUTINE create_wfc_gpw(section)
2252 TYPE(section_type), POINTER :: section
2253
2254 TYPE(keyword_type), POINTER :: keyword
2255
2256 cpassert(.NOT. ASSOCIATED(section))
2257 CALL section_create(section, __location__, name="WFC_GPW", &
2258 description="Parameters for the GPW approach in Wavefunction-based Correlation methods", &
2259 n_keywords=5, n_subsections=0, repeats=.false.)
2260
2261 NULLIFY (keyword)
2262 CALL keyword_create(keyword, __location__, name="EPS_GRID", &
2263 description="Determines a threshold for the GPW based integration", &
2264 usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
2265 default_r_val=1.0e-8_dp)
2266 CALL section_add_keyword(section, keyword)
2267 CALL keyword_release(keyword)
2268
2269 CALL keyword_create( &
2270 keyword, __location__, name="EPS_FILTER", &
2271 description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
2272 "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
2273 usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
2274 default_r_val=1.0e-9_dp)
2275 CALL section_add_keyword(section, keyword)
2276 CALL keyword_release(keyword)
2277
2278 CALL keyword_create(keyword, __location__, name="CUTOFF", &
2279 description="The cutoff of the finest grid level in the MP2 gpw integration.", &
2280 usage="CUTOFF 300", type_of_var=real_t, &
2281 default_r_val=300.0_dp)
2282 CALL section_add_keyword(section, keyword)
2283 CALL keyword_release(keyword)
2284
2285 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
2286 variants=["RELATIVE_CUTOFF"], &
2287 description="Determines the grid at which a Gaussian is mapped.", &
2288 usage="REL_CUTOFF 50", type_of_var=real_t, &
2289 default_r_val=50.0_dp)
2290 CALL section_add_keyword(section, keyword)
2291 CALL keyword_release(keyword)
2292
2293 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
2294 variants=["IOLEVEL"], &
2295 description="How much output is written by the individual groups.", &
2296 usage="PRINT_LEVEL HIGH", &
2297 default_i_val=silent_print_level, enum_c_vals= &
2298 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
2299 enum_desc=s2a("Almost no output", &
2300 "Little output", "Quite some output", "Lots of output", &
2301 "Everything is written out, useful for debugging purposes only"), &
2302 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
2303 high_print_level, debug_print_level])
2304 CALL section_add_keyword(section, keyword)
2305 CALL keyword_release(keyword)
2306
2307 CALL keyword_create( &
2308 keyword, __location__, name="EPS_PGF_ORB_S", &
2309 description="Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
2310 "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
2311 usage="EPS_PGF_ORB_S 1.0E-10 ", type_of_var=real_t, &
2312 default_r_val=1.0e-10_dp)
2313 CALL section_add_keyword(section, keyword)
2314 CALL keyword_release(keyword)
2315
2316 END SUBROUTINE create_wfc_gpw
2317
2318! **************************************************************************************************
2319!> \brief ...
2320!> \param section ...
2321! **************************************************************************************************
2322 SUBROUTINE create_cphf(section)
2323 TYPE(section_type), POINTER :: section
2324
2325 TYPE(keyword_type), POINTER :: keyword
2326
2327 cpassert(.NOT. ASSOCIATED(section))
2328 CALL section_create( &
2329 section, __location__, name="CPHF", &
2330 description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
2331 n_keywords=2, n_subsections=0, repeats=.false., &
2332 citations=[delben2013])
2333
2334 NULLIFY (keyword)
2335
2336 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
2337 variants=["MAX_NUM_ITER"], &
2338 description="Maximum number of iterations allowed for the solution of the Z-vector equations.", &
2339 usage="MAX_ITER 50", &
2340 default_i_val=30)
2341 CALL section_add_keyword(section, keyword)
2342 CALL keyword_release(keyword)
2343
2344 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
2345 description="Restart iteration every given number of steps.", &
2346 usage="RESTART_EVERY 5", &
2347 default_i_val=5)
2348 CALL section_add_keyword(section, keyword)
2349 CALL keyword_release(keyword)
2350
2351 CALL keyword_create(keyword, __location__, name="SOLVER_METHOD", &
2352 description="Chose solver of the z-vector equations.", &
2353 usage="SOLVER_METHOD POPLE", enum_c_vals= &
2354 s2a("POPLE", "CG", "RICHARDSON", "SD"), &
2355 enum_desc=s2a("Pople's method (Default).", &
2356 "Conjugated gradient method (equivalent to Pople).", &
2357 "Richardson iteration", &
2358 "Steepest Descent iteration"), &
2359 enum_i_vals=[z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd], &
2360 default_i_val=z_solver_pople)
2361 CALL section_add_keyword(section, keyword)
2362 CALL keyword_release(keyword)
2363
2364 CALL keyword_create(keyword, __location__, name="EPS_CONV", &
2365 description="Convergence threshold for the solution of the Z-vector equations. "// &
2366 "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
2367 "convergence is achieved when |Ax-b|<=EPS_CONV.", &
2368 usage="EPS_CONV 1.0E-6", type_of_var=real_t, &
2369 default_r_val=1.0e-4_dp)
2370 CALL section_add_keyword(section, keyword)
2371 CALL keyword_release(keyword)
2372
2373 CALL keyword_create(keyword, __location__, name="SCALE_STEP_SIZE", &
2374 description="Scaling factor of each step.", &
2375 usage="SCALE_STEP_SIZE 1.0", &
2376 default_r_val=1.0_dp)
2377 CALL section_add_keyword(section, keyword)
2378 CALL keyword_release(keyword)
2379
2380 CALL keyword_create(keyword, __location__, name="ENFORCE_DECREASE", &
2381 description="Restarts if residual does not decrease.", &
2382 usage="ENFORCE_DECREASE T", &
2383 lone_keyword_l_val=.true., &
2384 default_l_val=.false.)
2385 CALL section_add_keyword(section, keyword)
2386 CALL keyword_release(keyword)
2387
2388 CALL keyword_create(keyword, __location__, name="DO_POLAK_RIBIERE", &
2389 description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
2390 "Reeves update. Improves the convergence with modified step sizes. "// &
2391 "Ignored with other methods than CG.", &
2392 usage="DO_POLAK_RIBIERE T", &
2393 lone_keyword_l_val=.true., &
2394 default_l_val=.false.)
2395 CALL section_add_keyword(section, keyword)
2396 CALL keyword_release(keyword)
2397
2398 CALL keyword_create(keyword, __location__, name="RECALC_RESIDUAL", &
2399 description="Recalculates residual in every step.", &
2400 usage="RECALC_RESIDUAL T", &
2401 lone_keyword_l_val=.true., &
2402 default_l_val=.false.)
2403 CALL section_add_keyword(section, keyword)
2404 CALL keyword_release(keyword)
2405
2406 END SUBROUTINE create_cphf
2407
2408! **************************************************************************************************
2409!> \brief ...
2410!> \param section ...
2411! **************************************************************************************************
2412 SUBROUTINE create_low_scaling_cphf(section)
2413 TYPE(section_type), POINTER :: section
2414
2415 TYPE(keyword_type), POINTER :: keyword
2416
2417 NULLIFY (keyword)
2418
2419 cpassert(.NOT. ASSOCIATED(section))
2420 CALL section_create(section, __location__, name="CPHF", &
2421 description="Parameters influencing the solution of the Z-vector equations "// &
2422 "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
2423 n_keywords=5, n_subsections=0, repeats=.false.)
2424
2425 CALL keyword_create(keyword, __location__, name="EPS_CONV", &
2426 description="Target accuracy for Z-vector euation solution.", &
2427 usage="EPS_CONV 1.e-6", default_r_val=1.e-6_dp)
2428 CALL section_add_keyword(section, keyword)
2429 CALL keyword_release(keyword)
2430
2431 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
2432 description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
2433 usage="MAX_ITER 200", default_i_val=50)
2434 CALL section_add_keyword(section, keyword)
2435 CALL keyword_release(keyword)
2436
2437 CALL keyword_create( &
2438 keyword, __location__, name="PRECONDITIONER", &
2439 description="Type of preconditioner to be used with all minimization schemes. "// &
2440 "They differ in effectiveness, cost of construction, cost of application. "// &
2441 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
2442 usage="PRECONDITIONER FULL_ALL", &
2443 default_i_val=ot_precond_full_all, &
2444 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
2445 "NONE"), &
2446 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
2447 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
2448 "This preconditioner is recommended for almost all systems, except very large systems where "// &
2449 "make_preconditioner would dominate the total computational cost.", &
2450 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
2451 "but cheaper to construct, "// &
2452 "might be somewhat less robust. Recommended for large systems.", &
2453 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
2454 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
2455 "use for very large systems.", &
2456 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
2457 "skip preconditioning"), &
2458 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
2459 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
2460 CALL section_add_keyword(section, keyword)
2461 CALL keyword_release(keyword)
2462
2463 CALL keyword_create(keyword, __location__, name="ENERGY_GAP", &
2464 description="Energy gap estimate [a.u.] for preconditioning", &
2465 usage="ENERGY_GAP 0.1", &
2466 default_r_val=0.2_dp)
2467 CALL section_add_keyword(section, keyword)
2468 CALL keyword_release(keyword)
2469
2470 END SUBROUTINE create_low_scaling_cphf
2471
2472! **************************************************************************************************
2473!> \brief ...
2474!> \param section ...
2475! **************************************************************************************************
2476 SUBROUTINE create_mp2_potential(section)
2477 TYPE(section_type), POINTER :: section
2478
2479 TYPE(keyword_type), POINTER :: keyword
2480
2481 cpassert(.NOT. ASSOCIATED(section))
2482 CALL section_create(section, __location__, name="INTERACTION_POTENTIAL", &
2483 description="Parameters the interaction potential in computing the biel integrals", &
2484 n_keywords=4, n_subsections=0, repeats=.false.)
2485
2486 NULLIFY (keyword)
2487 CALL keyword_create( &
2488 keyword, __location__, &
2489 name="POTENTIAL_TYPE", &
2490 description="Which interaction potential should be used "// &
2491 "(Coulomb, TShPSC operator).", &
2492 usage="POTENTIAL_TYPE TSHPSC", &
2493 enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), &
2494 enum_i_vals=[do_potential_coulomb, &
2495 do_potential_tshpsc, &
2496 do_potential_long, &
2497 do_potential_short, &
2498 do_potential_truncated, &
2499 do_potential_mix_cl, &
2500 do_potential_id], &
2501 enum_desc=s2a("Coulomb potential: 1/r", &
2502 "| Range | TShPSC |"//newline// &
2503 "| ----- | ------ |"//newline// &
2504 "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//newline// &
2505 "| $ R_c < x \leq nR_c $ | "// &
2506 "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
2507 "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
2508 "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
2509 "(4th order polynomial) | "//newline// &
2510 "| $ x > nR_c $ | $ 0 $ | "//newline, &
2511 "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
2512 "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
2513 "Truncated Coulomb potential", &
2514 "Mixed Coulomb/Longrange Coulomb potential", &
2515 "Delta potential"), &
2516 default_i_val=do_potential_coulomb)
2517 CALL section_add_keyword(section, keyword)
2518 CALL keyword_release(keyword)
2519
2520 CALL keyword_create(keyword, __location__, name="TRUNCATION_RADIUS", &
2521 variants=["CUTOFF_RADIUS"], &
2522 description="Determines truncation radius for the truncated potentials. "// &
2523 "Only valid when doing truncated calculations", &
2524 usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, &
2525 default_r_val=10.0_dp, &
2526 unit_str="angstrom")
2527 CALL section_add_keyword(section, keyword)
2528 CALL keyword_release(keyword)
2529
2530 CALL keyword_create( &
2531 keyword, __location__, &
2532 name="POTENTIAL_DATA", &
2533 variants=s2a("TShPSC_DATA", "T_C_G_DATA"), &
2534 description="Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2535 "evaluation of the evaluation of the truncated potentials", &
2536 usage="TShPSC_DATA t_sh_p_s_c.dat", &
2537 default_c_val="t_sh_p_s_c.dat")
2538 CALL section_add_keyword(section, keyword)
2539 CALL keyword_release(keyword)
2540
2541 CALL keyword_create( &
2542 keyword, __location__, &
2543 name="OMEGA", &
2544 description="Range separation parameter for the longrange or shortrange potential. "// &
2545 "Only valid when longrange or shortrange potential is requested.", &
2546 usage="OMEGA 0.5", type_of_var=real_t, &
2547 default_r_val=0.5_dp)
2548 CALL section_add_keyword(section, keyword)
2549 CALL keyword_release(keyword)
2550
2551 CALL keyword_create( &
2552 keyword, __location__, &
2553 name="SCALE_COULOMB", &
2554 description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2555 "Only valid when mixed potential is requested.", &
2556 usage="SCALE_COULOMB 0.5", type_of_var=real_t, &
2557 default_r_val=1.0_dp)
2558 CALL section_add_keyword(section, keyword)
2559 CALL keyword_release(keyword)
2560
2561 CALL keyword_create( &
2562 keyword, __location__, &
2563 name="SCALE_LONGRANGE", &
2564 description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2565 "Only valid when mixed potential is requested.", &
2566 usage="SCALE_LONGRANGE 0.5", type_of_var=real_t, &
2567 default_r_val=1.0_dp)
2568 CALL section_add_keyword(section, keyword)
2569 CALL keyword_release(keyword)
2570
2571 END SUBROUTINE create_mp2_potential
2572
2573! **************************************************************************************************
2574!> \brief ...
2575!> \param section ...
2576! **************************************************************************************************
2577 SUBROUTINE create_ri_section(section)
2578 TYPE(section_type), POINTER :: section
2579
2580 TYPE(keyword_type), POINTER :: keyword
2581 TYPE(section_type), POINTER :: subsection
2582
2583 cpassert(.NOT. ASSOCIATED(section))
2584 CALL section_create(section, __location__, name="RI", &
2585 description="Parameters influencing resolution of the identity (RI) that is "// &
2586 "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2587 n_keywords=6, n_subsections=2, repeats=.false.)
2588
2589 NULLIFY (subsection)
2590 CALL create_ri_metric_section(subsection)
2591 CALL section_add_subsection(section, subsection)
2592 CALL section_release(subsection)
2593
2594 CALL create_opt_ri_basis(subsection)
2595 CALL section_add_subsection(section, subsection)
2596 CALL section_release(subsection)
2597
2598 NULLIFY (keyword)
2599 CALL keyword_create( &
2600 keyword, __location__, &
2601 name="ROW_BLOCK", &
2602 variants=["ROW_BLOCK_SIZE"], &
2603 description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2604 "Default is (ROW_BLOCK=-1) is automatic. "// &
2605 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2606 usage="ROW_BLOCK 512", &
2607 default_i_val=-1)
2608 CALL section_add_keyword(section, keyword)
2609 CALL keyword_release(keyword)
2610
2611 CALL keyword_create( &
2612 keyword, __location__, &
2613 name="COL_BLOCK", &
2614 variants=["COL_BLOCK_SIZE"], &
2615 description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2616 "Default is (COL_BLOCK=-1) is automatic. "// &
2617 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2618 usage="COL_BLOCK 512", &
2619 default_i_val=-1)
2620 CALL section_add_keyword(section, keyword)
2621 CALL keyword_release(keyword)
2622
2623 CALL keyword_create( &
2624 keyword, __location__, &
2625 name="CALC_COND_NUM", &
2626 variants=["CALC_CONDITION_NUMBER"], &
2627 description="Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2628 usage="CALC_COND_NUM", &
2629 default_l_val=.false., &
2630 lone_keyword_l_val=.true.)
2631 CALL section_add_keyword(section, keyword)
2632 CALL keyword_release(keyword)
2633
2634 CALL keyword_create(keyword, __location__, name="DO_SVD", &
2635 description="Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2636 "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2637 "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2638 "potential is employed.", &
2639 usage="DO_SVD .TRUE.", &
2640 default_l_val=.false., lone_keyword_l_val=.true.)
2641 CALL section_add_keyword(section, keyword)
2642 CALL keyword_release(keyword)
2643
2644 CALL keyword_create(keyword, __location__, name="EPS_SVD", &
2645 description="Determines the upper bound of eigenvectors to be removed during the SVD (see DO_SVD).", &
2646 usage="EPS_SVD 1E-5", &
2647 default_r_val=0.0_dp)
2648 CALL section_add_keyword(section, keyword)
2649 CALL keyword_release(keyword)
2650
2651 CALL keyword_create(keyword, __location__, name="ERI_BLKSIZE", &
2652 description="block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2653 "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2654 usage="ERI_BLKSIZE", &
2655 n_var=2, &
2656 default_i_vals=[4, 16])
2657 CALL section_add_keyword(section, keyword)
2658 CALL keyword_release(keyword)
2659
2660 END SUBROUTINE create_ri_section
2661
2662! **************************************************************************************************
2663!> \brief ...
2664!> \param section ...
2665! **************************************************************************************************
2666 SUBROUTINE create_integrals_section(section)
2667 TYPE(section_type), POINTER :: section
2668
2669 TYPE(keyword_type), POINTER :: keyword
2670 TYPE(section_type), POINTER :: subsection
2671
2672 cpassert(.NOT. ASSOCIATED(section))
2673 CALL section_create(section, __location__, name="INTEGRALS", &
2674 description="Parameters controlling how to compute integrals that are needed "// &
2675 "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2676 n_keywords=2, n_subsections=3, repeats=.false.)
2677
2678 NULLIFY (subsection)
2679 CALL create_eri_mme_section(subsection)
2680 CALL section_add_subsection(section, subsection)
2681 CALL section_release(subsection)
2682
2683 CALL create_wfc_gpw(subsection)
2684 CALL section_add_subsection(section, subsection)
2685 CALL section_release(subsection)
2686
2687 CALL create_mp2_potential(subsection)
2688 CALL section_add_subsection(section, subsection)
2689 CALL section_release(subsection)
2690
2691 NULLIFY (keyword)
2692 CALL keyword_create(keyword, __location__, name="ERI_METHOD", &
2693 description="Method for calculating periodic electron repulsion integrals "// &
2694 "(MME method is faster but experimental, forces not yet implemented). "// &
2695 "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2696 usage="ERI_METHOD MME", &
2697 enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), &
2698 enum_i_vals=[eri_default, do_eri_gpw, do_eri_mme, do_eri_os], &
2699 enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2700 "for MP2 and RI-MP2: GPW in any case).", &
2701 "Uses Gaussian Plane Wave method [DelBen2013].", &
2702 "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2703 "systems with orthorhombic cells).", &
2704 "Use analytical Obara-Saika method."), &
2705 default_i_val=eri_default)
2706 CALL section_add_keyword(section, keyword)
2707 CALL keyword_release(keyword)
2708
2709 CALL keyword_create(keyword, __location__, name="SIZE_LATTICE_SUM", &
2710 description="Size of sum range L. ", &
2711 usage="SIZE_LATTICE_SUM 10", &
2712 default_i_val=5)
2713 CALL section_add_keyword(section, keyword)
2714 CALL keyword_release(keyword)
2715
2716 END SUBROUTINE create_integrals_section
2717
2718! **************************************************************************************************
2719!> \brief ...
2720!> \param section ...
2721! **************************************************************************************************
2722 SUBROUTINE create_ri_metric_section(section)
2723 TYPE(section_type), POINTER :: section
2724
2725 TYPE(keyword_type), POINTER :: keyword
2726
2727 cpassert(.NOT. ASSOCIATED(section))
2728 CALL section_create(section, __location__, name="RI_METRIC", &
2729 description="Sets up RI metric", &
2730 repeats=.false.)
2731
2732 NULLIFY (keyword)
2733 CALL keyword_create( &
2734 keyword, __location__, &
2735 name="POTENTIAL_TYPE", &
2736 description="Decides which operator/metric is used for resolution of the identity (RI).", &
2737 usage="POTENTIAL_TYPE DEFAULT", &
2738 enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), &
2739 enum_i_vals=[ri_default, do_potential_coulomb, do_potential_id, do_potential_long, &
2740 do_potential_short, do_potential_truncated], &
2741 enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2742 "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2743 "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2744 "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2745 "Overlap metric: delta(r).", &
2746 "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2747 "Shortrange metric: erfc(omega*r)/r", &
2748 "Truncated Coulomb metric: if (r &lt; R_c) 1/r else 0. More "// &
2749 "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2750 default_i_val=ri_default)
2751 CALL section_add_keyword(section, keyword)
2752 CALL keyword_release(keyword)
2753
2754 NULLIFY (keyword)
2755 CALL keyword_create( &
2756 keyword, __location__, &
2757 name="OMEGA", &
2758 description="The range parameter for the short/long range operator (in 1/a0).", &
2759 usage="OMEGA 0.5", &
2760 default_r_val=0.0_dp)
2761 CALL section_add_keyword(section, keyword)
2762 CALL keyword_release(keyword)
2763
2764 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
2765 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2766 usage="CUTOFF_RADIUS 3.0", default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2767 type_of_var=real_t, unit_str="angstrom")
2768 CALL section_add_keyword(section, keyword)
2769 CALL keyword_release(keyword)
2770
2771 CALL keyword_create( &
2772 keyword, __location__, &
2773 name="T_C_G_DATA", &
2774 description="Location of the file t_c_g.dat that contains the data for the "// &
2775 "evaluation of the truncated gamma function ", &
2776 default_c_val="t_c_g.dat")
2777 CALL section_add_keyword(section, keyword)
2778 CALL keyword_release(keyword)
2779
2780 CALL keyword_create(keyword, __location__, name="EPS_RANGE", &
2781 description="The threshold to determine the effective range of the short range "// &
2782 "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2783 default_r_val=1.0e-08_dp, &
2784 repeats=.false.)
2785 CALL section_add_keyword(section, keyword)
2786 CALL keyword_release(keyword)
2787
2788 END SUBROUTINE create_ri_metric_section
2789
2790END 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:146
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:77
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:77
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:77
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:77
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:74
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:77
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:1163
input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1153
input_constants::wfc_mm_style_syrk
integer, parameter, public wfc_mm_style_syrk
Definition input_constants.F:1142
input_constants::sigma_pbe_s2
integer, parameter, public sigma_pbe_s2
Definition input_constants.F:1435
input_constants::soc_lda
integer, parameter, public soc_lda
Definition input_constants.F:1163
input_constants::bse_screening_tdhf
integer, parameter, public bse_screening_tdhf
Definition input_constants.F:1415
input_constants::bse_iterdiag
integer, parameter, public bse_iterdiag
Definition input_constants.F:1406
input_constants::gw_pade_approx
integer, parameter, public gw_pade_approx
Definition input_constants.F:1163
input_constants::z_solver_pople
integer, parameter, public z_solver_pople
Definition input_constants.F:1157
input_constants::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1435
input_constants::bse_precond_qp_diff
integer, parameter, public bse_precond_qp_diff
Definition input_constants.F:1427
input_constants::sigma_pbe0_s2
integer, parameter, public sigma_pbe0_s2
Definition input_constants.F:1435
input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1351
input_constants::gw_skip_for_regtest
integer, parameter, public gw_skip_for_regtest
Definition input_constants.F:1163
input_constants::mp2_method_direct
integer, parameter, public mp2_method_direct
Definition input_constants.F:1142
input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1153
input_constants::bse_precond_full_diag
integer, parameter, public bse_precond_full_diag
Definition input_constants.F:1427
input_constants::cohsex_qp_update
integer, parameter, public cohsex_qp_update
Definition input_constants.F:1194
input_constants::kp_weights_w_auto
integer, parameter, public kp_weights_w_auto
Definition input_constants.F:1163
input_constants::kp_weights_w_uniform
integer, parameter, public kp_weights_w_uniform
Definition input_constants.F:1163
input_constants::bse_iter_res_cond
integer, parameter, public bse_iter_res_cond
Definition input_constants.F:1421
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1351
input_constants::sigma_pbe0_s1
integer, parameter, public sigma_pbe0_s1
Definition input_constants.F:1435
input_constants::ri_rpa_g0w0_crossing_bisection
integer, parameter, public ri_rpa_g0w0_crossing_bisection
Definition input_constants.F:1163
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1142
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:551
input_constants::gw_print_exx
integer, parameter, public gw_print_exx
Definition input_constants.F:1163
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:868
input_constants::bse_singlet
integer, parameter, public bse_singlet
Definition input_constants.F:1402
input_constants::z_solver_cg
integer, parameter, public z_solver_cg
Definition input_constants.F:1157
input_constants::bse_fulldiag
integer, parameter, public bse_fulldiag
Definition input_constants.F:1406
input_constants::bse_triplet
integer, parameter, public bse_triplet
Definition input_constants.F:1402
input_constants::bse_screening_w0
integer, parameter, public bse_screening_w0
Definition input_constants.F:1415
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:551
input_constants::sigma_pbe_s1
integer, parameter, public sigma_pbe_s1
Definition input_constants.F:1435
input_constants::bse_tda
integer, parameter, public bse_tda
Definition input_constants.F:1410
input_constants::bse_iter_and_cond
integer, parameter, public bse_iter_and_cond
Definition input_constants.F:1421
input_constants::cohsex_diagonal
integer, parameter, public cohsex_diagonal
Definition input_constants.F:1194
input_constants::bse_both
integer, parameter, public bse_both
Definition input_constants.F:1410
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:868
input_constants::bse_iter_en_cond
integer, parameter, public bse_iter_en_cond
Definition input_constants.F:1421
input_constants::z_solver_sd
integer, parameter, public z_solver_sd
Definition input_constants.F:1157
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:551
input_constants::bse_screening_alpha
integer, parameter, public bse_screening_alpha
Definition input_constants.F:1415
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1142
input_constants::g0w0
integer, parameter, public g0w0
Definition input_constants.F:1163
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:551
input_constants::bse_screening_rpa
integer, parameter, public bse_screening_rpa
Definition input_constants.F:1415
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:868
input_constants::mp2_method_none
integer, parameter, public mp2_method_none
Definition input_constants.F:1142
input_constants::soc_pbe
integer, parameter, public soc_pbe
Definition input_constants.F:1163
input_constants::bse_abba_mk_davidson
integer, parameter, public bse_abba_mk_davidson
Definition input_constants.F:1431
input_constants::gw_read_exx
integer, parameter, public gw_read_exx
Definition input_constants.F:1163
input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1351
input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:868
input_constants::evgw0
integer, parameter, public evgw0
Definition input_constants.F:1163
input_constants::bse_abba
integer, parameter, public bse_abba
Definition input_constants.F:1410
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:868
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:176
input_constants::cohsex_off
integer, parameter, public cohsex_off
Definition input_constants.F:1194
input_constants::ri_rpa_g0w0_crossing_z_shot
integer, parameter, public ri_rpa_g0w0_crossing_z_shot
Definition input_constants.F:1163
input_constants::bse_iter_or_cond
integer, parameter, public bse_iter_or_cond
Definition input_constants.F:1421
input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1153
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:868
input_constants::bse_abba_olsen_stratmann
integer, parameter, public bse_abba_olsen_stratmann
Definition input_constants.F:1431
input_constants::z_solver_richardson
integer, parameter, public z_solver_richardson
Definition input_constants.F:1157
input_constants::gw_no_print_exx
integer, parameter, public gw_no_print_exx
Definition input_constants.F:1163
input_constants::kp_weights_w_tailored
integer, parameter, public kp_weights_w_tailored
Definition input_constants.F:1163
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:551
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:868
input_constants::gw_two_pole_model
integer, parameter, public gw_two_pole_model
Definition input_constants.F:1163
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1351
input_constants::do_potential_tshpsc
integer, parameter, public do_potential_tshpsc
Definition input_constants.F:868
input_constants::ri_rpa_g0w0_crossing_newton
integer, parameter, public ri_rpa_g0w0_crossing_newton
Definition input_constants.F:1163
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:176
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:551
input_constants::soc_none
integer, parameter, public soc_none
Definition input_constants.F:1163
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:1412
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