Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief input section for MP2
10 : !> \par History
11 : !> 05.2011 created
12 : !> \author MDB
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_mp2
15 : USE bibliography, ONLY: &
16 : Bates2013, DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, Wilhelm2016a, &
17 : Wilhelm2016b, Wilhelm2017, Wilhelm2018, Stein2022, Stein2024, Bussy2023
18 : USE cp_eri_mme_interface, ONLY: create_eri_mme_section
19 : USE cp_output_handling, ONLY: add_last_numeric, &
20 : cp_print_key_section_create, &
21 : debug_print_level, &
22 : high_print_level, &
23 : low_print_level, &
24 : medium_print_level, &
25 : silent_print_level
26 : USE cp_units, ONLY: cp_unit_to_cp2k
27 : USE input_constants, ONLY: &
28 : bse_fulldiag, bse_iterdiag, bse_tda, bse_abba, bse_both, &
29 : bse_iter_both_cond, bse_iter_en_cond, bse_iter_res_cond, bse_singlet, &
30 : bse_triplet, do_eri_gpw, do_eri_mme, do_eri_os, do_potential_coulomb, do_potential_id, &
31 : do_potential_long, do_potential_mix_cl, do_potential_short, do_potential_truncated, &
32 : do_potential_tshpsc, eri_default, gaussian, gw_no_print_exx, gw_pade_approx, gw_print_exx, &
33 : gw_read_exx, gw_skip_for_regtest, gw_two_pole_model, kp_weights_W_auto, &
34 : kp_weights_W_tailored, kp_weights_W_uniform, mp2_method_direct, mp2_method_gpw, &
35 : mp2_method_none, numerical, ot_precond_full_all, ot_precond_full_kinetic, &
36 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
37 : ot_precond_s_inverse, ri_default, ri_rpa_g0w0_crossing_bisection, &
38 : ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_z_shot, soc_lda, soc_none, soc_pbe, &
39 : wfc_mm_style_gemm, wfc_mm_style_syrk, z_solver_cg, z_solver_pople, z_solver_richardson, &
40 : z_solver_sd, rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex, G0W0, evGW0, evGW
41 : USE input_cp2k_hfx, ONLY: create_hfx_section
42 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
43 : USE input_keyword_types, ONLY: keyword_create, &
44 : keyword_release, &
45 : keyword_type
46 : USE input_section_types, ONLY: section_add_keyword, &
47 : section_add_subsection, &
48 : section_create, &
49 : section_release, &
50 : section_type
51 : USE input_val_types, ONLY: integer_t, &
52 : real_t
53 : USE kinds, ONLY: dp
54 : USE string_utilities, ONLY: newline, &
55 : s2a
56 : #include "./base/base_uses.f90"
57 :
58 : IMPLICIT NONE
59 : PRIVATE
60 :
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mp2'
62 :
63 : PUBLIC :: create_mp2_section
64 :
65 : CONTAINS
66 :
67 : ! **************************************************************************************************
68 : !> \brief creates the input section for the mp2 part
69 : !> \param section the section to create
70 : !> \author MDB
71 : ! **************************************************************************************************
72 59060 : SUBROUTINE create_mp2_section(section)
73 : TYPE(section_type), POINTER :: section
74 :
75 : TYPE(keyword_type), POINTER :: keyword
76 : TYPE(section_type), POINTER :: print_key, subsection
77 :
78 59060 : CPASSERT(.NOT. ASSOCIATED(section))
79 : CALL section_create(section, __LOCATION__, name="WF_CORRELATION", &
80 : description="Sets up the wavefunction-based correlation methods as MP2, "// &
81 : "RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA). ", &
82 : n_keywords=4, n_subsections=7, repeats=.TRUE., &
83 : citations=(/DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, &
84 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Stein2022, &
85 767780 : Stein2024, Bussy2023/))
86 :
87 59060 : NULLIFY (keyword, subsection)
88 :
89 : CALL keyword_create( &
90 : keyword, __LOCATION__, &
91 : name="MEMORY", &
92 : description="Maximum allowed total memory usage during MP2 methods [MiB].", &
93 : usage="MEMORY 1500 ", &
94 59060 : default_r_val=1.024E+3_dp)
95 59060 : CALL section_add_keyword(section, keyword)
96 59060 : CALL keyword_release(keyword)
97 :
98 : CALL keyword_create( &
99 : keyword, __LOCATION__, &
100 : name="E_GAP", &
101 : description="Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). "// &
102 : "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
103 : "In this way, differences of integration grids across different runs are removed as CP2K "// &
104 : "does not include derivatives thereof.", &
105 : usage="E_GAP 0.5", &
106 59060 : default_r_val=-1.0_dp)
107 59060 : CALL section_add_keyword(section, keyword)
108 59060 : CALL keyword_release(keyword)
109 :
110 : CALL keyword_create( &
111 : keyword, __LOCATION__, &
112 : name="E_RANGE", &
113 : description="Energy range (ratio of largest and smallest) energy difference "// &
114 : "of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). "// &
115 : "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
116 : "In this way, differences of integration grids across different runs are removed as CP2K "// &
117 : "does not include derivatives thereof.", &
118 : usage="E_RANGE 10.0", &
119 59060 : default_r_val=-1.0_dp)
120 59060 : CALL section_add_keyword(section, keyword)
121 59060 : CALL keyword_release(keyword)
122 :
123 : CALL keyword_create( &
124 : keyword, __LOCATION__, &
125 : name="SCALE_S", &
126 : description="Scaling factor of the singlet energy component (opposite spin, OS) of the "// &
127 : "MP2, RI-MP2 and SOS-MP2 correlation energy. ", &
128 : usage="SCALE_S 1.0", &
129 59060 : default_r_val=1.0_dp)
130 59060 : CALL section_add_keyword(section, keyword)
131 59060 : CALL keyword_release(keyword)
132 :
133 : CALL keyword_create( &
134 : keyword, __LOCATION__, &
135 : name="SCALE_T", &
136 : description="Scaling factor of the triplet energy component (same spin, SS) of the MP2 "// &
137 : "and RI-MP2 correlation energy.", &
138 : usage="SCALE_T 1.0", &
139 59060 : default_r_val=1.0_dp)
140 59060 : CALL section_add_keyword(section, keyword)
141 59060 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create( &
144 : keyword, __LOCATION__, &
145 : name="GROUP_SIZE", &
146 : variants=(/"NUMBER_PROC"/), &
147 : description="Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// &
148 : "The group size must be a divisor of the total number of MPI ranks. "// &
149 : "A smaller group size (for example the number of MPI ranks per node) "// &
150 : "accelerates the computation of integrals but a too large group size increases communication costs. "// &
151 : "A too small group size may lead to out of memory.", &
152 : usage="GROUP_SIZE 2", &
153 118120 : default_i_val=1)
154 59060 : CALL section_add_keyword(section, keyword)
155 59060 : CALL keyword_release(keyword)
156 :
157 59060 : NULLIFY (subsection)
158 59060 : CALL create_mp2_details_section(subsection)
159 59060 : CALL section_add_subsection(section, subsection)
160 59060 : CALL section_release(subsection)
161 :
162 59060 : CALL create_ri_mp2(subsection)
163 59060 : CALL section_add_subsection(section, subsection)
164 59060 : CALL section_release(subsection)
165 :
166 59060 : CALL create_ri_rpa(subsection)
167 59060 : CALL section_add_subsection(section, subsection)
168 59060 : CALL section_release(subsection)
169 :
170 59060 : CALL create_ri_laplace(subsection)
171 59060 : CALL section_add_subsection(section, subsection)
172 59060 : CALL section_release(subsection)
173 :
174 : ! here we generate an imag. time subsection to use with RPA or Laplace-SOS-MP2
175 59060 : CALL create_low_scaling(subsection)
176 59060 : CALL section_add_subsection(section, subsection)
177 59060 : CALL section_release(subsection)
178 :
179 59060 : CALL create_ri_section(subsection)
180 59060 : CALL section_add_subsection(section, subsection)
181 59060 : CALL section_release(subsection)
182 :
183 59060 : CALL create_integrals_section(subsection)
184 59060 : CALL section_add_subsection(section, subsection)
185 59060 : CALL section_release(subsection)
186 :
187 59060 : CALL create_canonical_gradients(subsection)
188 59060 : CALL section_add_subsection(section, subsection)
189 59060 : CALL section_release(subsection)
190 :
191 59060 : NULLIFY (print_key)
192 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", &
193 : description="Controls the printing basic info about WFC methods", &
194 59060 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
195 59060 : CALL section_add_subsection(section, print_key)
196 59060 : CALL section_release(print_key)
197 :
198 59060 : END SUBROUTINE create_mp2_section
199 :
200 : ! **************************************************************************************************
201 : !> \brief ...
202 : !> \param section ...
203 : ! **************************************************************************************************
204 59060 : SUBROUTINE create_mp2_details_section(section)
205 : TYPE(section_type), POINTER :: section
206 :
207 : TYPE(keyword_type), POINTER :: keyword
208 :
209 59060 : CPASSERT(.NOT. ASSOCIATED(section))
210 : CALL section_create(section, __LOCATION__, name="MP2", &
211 : description="Parameters influencing MP2 (non-RI).", &
212 59060 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
213 :
214 59060 : NULLIFY (keyword)
215 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
216 : description="Activates MP2 calculations.", &
217 : usage="&MP2 .TRUE.", &
218 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
219 59060 : CALL section_add_keyword(section, keyword)
220 59060 : CALL keyword_release(keyword)
221 :
222 : CALL keyword_create( &
223 : keyword, __LOCATION__, &
224 : name="METHOD", &
225 : citations=(/DelBen2012, DelBen2013/), &
226 : description="Method that is used to compute the MP2 energy.", &
227 : usage="METHOD MP2_GPW", &
228 : enum_c_vals=s2a("NONE", "DIRECT_CANONICAL", "MP2_GPW"), &
229 : enum_i_vals=(/mp2_method_none, mp2_method_direct, mp2_method_gpw/), &
230 : enum_desc=s2a("Skip MP2 calculation.", &
231 : "Use the direct mp2 canonical approach.", &
232 : "Use the GPW approach to MP2."), &
233 177180 : default_i_val=mp2_method_direct)
234 59060 : CALL section_add_keyword(section, keyword)
235 59060 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create( &
238 : keyword, __LOCATION__, &
239 : name="BIG_SEND", &
240 : description="Influencing the direct canonical MP2 method: Send big "// &
241 : "messages between processes (useful for >48 processors).", &
242 : usage="BIG_SEND", &
243 : default_l_val=.TRUE., &
244 59060 : lone_keyword_l_val=.TRUE.)
245 59060 : CALL section_add_keyword(section, keyword)
246 59060 : CALL keyword_release(keyword)
247 :
248 59060 : END SUBROUTINE create_mp2_details_section
249 :
250 : ! **************************************************************************************************
251 : !> \brief ...
252 : !> \param section ...
253 : ! **************************************************************************************************
254 59060 : SUBROUTINE create_ri_mp2(section)
255 : TYPE(section_type), POINTER :: section
256 :
257 : TYPE(keyword_type), POINTER :: keyword
258 :
259 59060 : CPASSERT(.NOT. ASSOCIATED(section))
260 : CALL section_create(section, __LOCATION__, name="RI_MP2", &
261 : description="Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", &
262 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
263 118120 : citations=(/DelBen2013/))
264 :
265 59060 : NULLIFY (keyword)
266 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
267 : description="Putting the &RI_MP2 section activates RI-MP2 calculation.", &
268 : usage="&RI_MP2 .TRUE.", &
269 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
270 59060 : CALL section_add_keyword(section, keyword)
271 59060 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_SIZE", &
274 : variants=(/"MESSAGE_SIZE"/), &
275 : description="Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// &
276 : "reduces communication but requires more memory. The default (-1) is automatic.", &
277 : usage="BLOCK_SIZE 2", &
278 118120 : default_i_val=-1)
279 59060 : CALL section_add_keyword(section, keyword)
280 59060 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_INTEGRATION_GROUPS", &
283 : description="Sets the number of integration groups of the communication scheme in RI-MP2. "// &
284 : "Integrals will be replicated such that each integration group has all integrals available. "// &
285 : "Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION "// &
286 : "section. Smaller groups reduce the communication costs but increase the memory developments. "// &
287 : "If the provided value is non-positive or not a divisor of the number of subgroups, "// &
288 : "the number of integration groups is determined automatically (default).", &
289 : usage="NUMBER_INTEGRATION_GROUPS 2", &
290 59060 : default_i_val=-1)
291 59060 : CALL section_add_keyword(section, keyword)
292 59060 : CALL keyword_release(keyword)
293 :
294 : CALL keyword_create( &
295 : keyword, __LOCATION__, &
296 : name="PRINT_DGEMM_INFO", &
297 : description="Print details about all DGEMM calls.", &
298 : lone_keyword_l_val=.TRUE., &
299 59060 : default_l_val=.FALSE.)
300 59060 : CALL section_add_keyword(section, keyword)
301 59060 : CALL keyword_release(keyword)
302 :
303 59060 : END SUBROUTINE create_ri_mp2
304 :
305 : ! **************************************************************************************************
306 : !> \brief ...
307 : !> \param section ...
308 : ! **************************************************************************************************
309 59060 : SUBROUTINE create_opt_ri_basis(section)
310 : TYPE(section_type), POINTER :: section
311 :
312 : TYPE(keyword_type), POINTER :: keyword
313 :
314 59060 : CPASSERT(.NOT. ASSOCIATED(section))
315 : CALL section_create(section, __LOCATION__, name="OPT_RI_BASIS", &
316 : description="Parameters influencing the optimization of the RI MP2 basis. "// &
317 : "Only exponents of non-contracted auxiliary basis can be optimized. "// &
318 : "An initial RI auxiliary basis has to be specified.", &
319 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
320 118120 : citations=(/DelBen2013/))
321 59060 : NULLIFY (keyword)
322 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
323 : description="Putting the &OPT_RI_BASIS section activates optimization of RI basis.", &
324 : usage="&OPT_RI_BASIS .TRUE.", &
325 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
326 59060 : CALL section_add_keyword(section, keyword)
327 59060 : CALL keyword_release(keyword)
328 :
329 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_I_REL", &
330 : variants=(/"DI_REL"/), &
331 : description="Target accuracy in the relative deviation of the amplitudes calculated with "// &
332 : "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", &
333 : usage="DELTA_I_REL 1.0E-6_dp", &
334 118120 : default_r_val=1.0E-6_dp)
335 59060 : CALL section_add_keyword(section, keyword)
336 59060 : CALL keyword_release(keyword)
337 :
338 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_RI", &
339 : variants=(/"DRI"/), &
340 : description="Target accuracy in the absolute difference between the RI-MP2 "// &
341 : "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", &
342 : usage="DELTA_RI 1.0E-6_dp", &
343 118120 : default_r_val=5.0E-6_dp)
344 59060 : CALL section_add_keyword(section, keyword)
345 59060 : CALL keyword_release(keyword)
346 :
347 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DERIV", &
348 : variants=(/"EPS_NUM_DERIV"/), &
349 : description="The derivatives of the MP2 energy with respect to the "// &
350 : "exponents of the basis are calculated numerically. "// &
351 : "The change in the exponent a_i employed for the numerical evaluation "// &
352 : "is defined as h_i=EPS_DERIV*a_i.", &
353 : usage="EPS_DERIV 1.0E-3_dp", &
354 118120 : default_r_val=1.0E-3_dp)
355 59060 : CALL section_add_keyword(section, keyword)
356 59060 : CALL keyword_release(keyword)
357 :
358 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
359 : variants=(/"MAX_NUM_ITER"/), &
360 : description="Specifies the maximum number of steps in the RI basis optimization.", &
361 : usage="MAX_ITER 100", &
362 118120 : default_i_val=50)
363 59060 : CALL section_add_keyword(section, keyword)
364 59060 : CALL keyword_release(keyword)
365 :
366 : CALL keyword_create(keyword, __LOCATION__, name="NUM_FUNC", &
367 : description="Specifies the number of function, for each angular momentum (s, p, d ...), "// &
368 : "employed in the automatically generated initial guess. "// &
369 : "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", &
370 : usage="NUM_FUNC {number of s func.} {number of p func.} ...", &
371 59060 : n_var=-1, default_i_vals=(/-1/), type_of_var=integer_t)
372 59060 : CALL section_add_keyword(section, keyword)
373 59060 : CALL keyword_release(keyword)
374 :
375 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SIZE", &
376 : description="Specifies the size of the auxiliary basis set automatically "// &
377 : "generated as initial guess. This will be effective only if RI_AUX_BASIS_SET "// &
378 : "in the KIND section and NUM_FUNC are not specified.", &
379 : usage="BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", &
380 : enum_c_vals=s2a("MEDIUM", "LARGE", "VERY_LARGE"), &
381 : enum_i_vals=(/0, 1, 2/), &
382 59060 : default_i_val=0)
383 59060 : CALL section_add_keyword(section, keyword)
384 59060 : CALL keyword_release(keyword)
385 :
386 59060 : END SUBROUTINE create_opt_ri_basis
387 :
388 : ! **************************************************************************************************
389 : !> \brief ...
390 : !> \param section ...
391 : ! **************************************************************************************************
392 59060 : SUBROUTINE create_ri_laplace(section)
393 : TYPE(section_type), POINTER :: section
394 :
395 : TYPE(keyword_type), POINTER :: keyword
396 :
397 59060 : CPASSERT(.NOT. ASSOCIATED(section))
398 : CALL section_create(section, __LOCATION__, name="RI_SOS_MP2", &
399 : description="Parameters influencing the RI-SOS-MP2-Laplace method", &
400 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
401 118120 : citations=(/DelBen2013/))
402 :
403 59060 : NULLIFY (keyword)
404 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
405 : description="Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.", &
406 : usage="&RI_SOS_MP2 .TRUE.", &
407 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
408 59060 : CALL section_add_keyword(section, keyword)
409 59060 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create( &
412 : keyword, __LOCATION__, name="QUADRATURE_POINTS", &
413 : variants=(/"LAPLACE_NUM_QUAD_POINTS"/), &
414 : description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
415 : usage="QUADRATURE_POINTS 6", &
416 118120 : default_i_val=5)
417 59060 : CALL section_add_keyword(section, keyword)
418 59060 : CALL keyword_release(keyword)
419 :
420 : CALL keyword_create( &
421 : keyword, __LOCATION__, name="NUM_INTEG_GROUPS", &
422 : description="Number of groups for the integration in the Laplace method. Each groups processes "// &
423 : "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
424 : "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", &
425 : usage="SIZE_INTEG_GROUP 2", &
426 59060 : default_i_val=-1)
427 59060 : CALL section_add_keyword(section, keyword)
428 59060 : CALL keyword_release(keyword)
429 :
430 59060 : END SUBROUTINE create_ri_laplace
431 :
432 : ! **************************************************************************************************
433 : !> \brief ...
434 : !> \param section ...
435 : ! **************************************************************************************************
436 59060 : SUBROUTINE create_canonical_gradients(section)
437 : TYPE(section_type), POINTER :: section
438 :
439 : TYPE(keyword_type), POINTER :: keyword
440 : TYPE(section_type), POINTER :: subsection
441 :
442 59060 : CPASSERT(.NOT. ASSOCIATED(section))
443 : CALL section_create(section, __LOCATION__, name="CANONICAL_GRADIENTS", &
444 : description="Parameters influencing gradient calculations of canonical RI methods. "// &
445 : "Ignored if the IM_TIME section is set.", &
446 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
447 295300 : citations=(/DelBen2015b, Rybkin2016, Stein2022, Stein2024/))
448 :
449 59060 : NULLIFY (subsection, keyword)
450 59060 : CALL create_cphf(subsection)
451 59060 : CALL section_add_subsection(section, subsection)
452 59060 : CALL section_release(subsection)
453 :
454 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CANONICAL", &
455 : description="Threshold under which a given ij or ab pair is considered to be degenerate and "// &
456 : "its contribution to the density matrix is calculated directly. "// &
457 : "Ignored in case of energy-only calculation.", &
458 : usage="EPS_CANONICAL 1.0E-8", type_of_var=real_t, &
459 59060 : default_r_val=1.0E-7_dp)
460 59060 : CALL section_add_keyword(section, keyword)
461 59060 : CALL keyword_release(keyword)
462 :
463 : CALL keyword_create( &
464 : keyword, __LOCATION__, &
465 : name="FREE_HFX_BUFFER", &
466 : description="Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. "// &
467 : "Ignored for energy-only calculations. May fail.", &
468 : usage="FREE_HFX_BUFFER", &
469 : default_l_val=.FALSE., &
470 59060 : lone_keyword_l_val=.TRUE.)
471 59060 : CALL section_add_keyword(section, keyword)
472 59060 : CALL keyword_release(keyword)
473 :
474 : CALL keyword_create( &
475 : keyword, __LOCATION__, &
476 : name="DOT_PRODUCT_BLKSIZE", &
477 : description="Dot products for the calculation of the RPA/SOS-MP2 density matrices "// &
478 : "are calculated in batches of the size given by this keyword. Larger block sizes "// &
479 : "improve the performance but reduce the numerical accuracy. Recommended block sizes are multiples of the number of "// &
480 : "doubles per cache line (usually 8). Ignored with MP2 gradients. Set it to -1 to prevent blocking.", &
481 59060 : default_i_val=-1)
482 59060 : CALL section_add_keyword(section, keyword)
483 59060 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create( &
486 : keyword, __LOCATION__, &
487 : name="MAX_PARALLEL_COMM", &
488 : description="Sets the maximum number of parallel communication steps of the non-blocking communication scheme. "// &
489 : "The number of channels is determined from the available memory. If set to a value smaller than one, "// &
490 : "CP2K will use all memory for communication. A value of one enforces the blocking communication scheme "// &
491 : "increasing the communication costs.", &
492 59060 : default_i_val=2)
493 59060 : CALL section_add_keyword(section, keyword)
494 59060 : CALL keyword_release(keyword)
495 :
496 59060 : END SUBROUTINE create_canonical_gradients
497 :
498 : ! **************************************************************************************************
499 : !> \brief ...
500 : !> \param section ...
501 : ! **************************************************************************************************
502 59060 : SUBROUTINE create_ri_rpa(section)
503 : TYPE(section_type), POINTER :: section
504 :
505 : TYPE(keyword_type), POINTER :: keyword
506 : TYPE(section_type), POINTER :: subsection
507 :
508 59060 : CPASSERT(.NOT. ASSOCIATED(section))
509 : CALL section_create(section, __LOCATION__, name="RI_RPA", &
510 : description="Parameters influencing RI-RPA and GW.", &
511 : n_keywords=8, n_subsections=4, repeats=.FALSE., &
512 177180 : citations=(/DelBen2013, DelBen2015/))
513 :
514 59060 : NULLIFY (keyword, subsection)
515 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
516 : description="Putting the &RI_RPA section activates RI-RPA calculation.", &
517 : usage="&RI_RPA .TRUE.", &
518 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
519 59060 : CALL section_add_keyword(section, keyword)
520 59060 : CALL keyword_release(keyword)
521 :
522 : CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE_POINTS", &
523 : variants=(/"RPA_NUM_QUAD_POINTS"/), &
524 : description="Number of quadrature points for the numerical integration in the RI-RPA method.", &
525 : usage="QUADRATURE_POINTS 60", &
526 118120 : default_i_val=40)
527 59060 : CALL section_add_keyword(section, keyword)
528 59060 : CALL keyword_release(keyword)
529 :
530 : CALL keyword_create(keyword, __LOCATION__, name="NUM_INTEG_GROUPS", &
531 : description="Number of groups for the integration in the Laplace method. Each groups processes "// &
532 : "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
533 : "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// &
534 : "The default (-1) is automatic.", &
535 : usage="SIZE_INTEG_GROUP 2", &
536 59060 : default_i_val=-1)
537 59060 : CALL section_add_keyword(section, keyword)
538 59060 : CALL keyword_release(keyword)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, &
541 : name="MM_STYLE", &
542 : description="Matrix multiplication style for the Q matrix.", &
543 : usage="MM_STYLE GEMM", &
544 : enum_c_vals=s2a("GEMM", "SYRK"), &
545 : enum_i_vals=(/wfc_mm_style_gemm, wfc_mm_style_syrk/), &
546 : enum_desc=s2a("Use pdgemm: more flops, maybe faster.", &
547 : "Use pdysrk: fewer flops, maybe slower."), &
548 59060 : default_i_val=wfc_mm_style_gemm)
549 59060 : CALL section_add_keyword(section, keyword)
550 59060 : CALL keyword_release(keyword)
551 :
552 : CALL keyword_create( &
553 : keyword, __LOCATION__, &
554 : name="MINIMAX_QUADRATURE", &
555 : variants=(/"MINIMAX"/), &
556 : description="Use the Minimax quadrature scheme for performing the numerical integration. "// &
557 : "Maximum number of quadrature point limited to 20.", &
558 : usage="MINIMAX_QUADRATURE", &
559 : default_l_val=.FALSE., &
560 118120 : lone_keyword_l_val=.TRUE.)
561 59060 : CALL section_add_keyword(section, keyword)
562 59060 : CALL keyword_release(keyword)
563 :
564 : CALL keyword_create( &
565 : keyword, __LOCATION__, &
566 : name="RSE", &
567 : variants=(/"SE"/), &
568 : description="Decide whether to add singles correction.", &
569 : usage="RSE", &
570 : default_l_val=.FALSE., &
571 118120 : lone_keyword_l_val=.TRUE.)
572 59060 : CALL section_add_keyword(section, keyword)
573 59060 : CALL keyword_release(keyword)
574 :
575 : CALL keyword_create( &
576 : keyword, __LOCATION__, &
577 : name="ADMM", &
578 : description="Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. "// &
579 : "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
580 : "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
581 : "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. "// &
582 : "If it is a GW bandgap calculations, RI_SIGMA_X can also be used. ", &
583 : usage="ADMM", &
584 : default_l_val=.FALSE., &
585 59060 : lone_keyword_l_val=.TRUE.)
586 59060 : CALL section_add_keyword(section, keyword)
587 59060 : CALL keyword_release(keyword)
588 :
589 : CALL keyword_create( &
590 : keyword, __LOCATION__, &
591 : name="SCALE_RPA", &
592 : description="Scales RPA energy contributions (RPA, exchange correction).", &
593 : usage="SCALE_RPA 1.0", &
594 59060 : default_r_val=1.0_dp)
595 59060 : CALL section_add_keyword(section, keyword)
596 59060 : CALL keyword_release(keyword)
597 :
598 : CALL keyword_create( &
599 : keyword, __LOCATION__, &
600 : name="PRINT_DGEMM_INFO", &
601 : description="Print details about all DGEMM calls.", &
602 : lone_keyword_l_val=.TRUE., &
603 59060 : default_l_val=.FALSE.)
604 59060 : CALL section_add_keyword(section, keyword)
605 59060 : CALL keyword_release(keyword)
606 :
607 : ! here we generate a hfx subsection to use in the case EXX has to be computed after RPA
608 59060 : CALL create_hfx_section(subsection)
609 59060 : CALL section_add_subsection(section, subsection)
610 59060 : CALL section_release(subsection)
611 :
612 : ! here we generate a G0W0 subsection to use if G0W0 is desired
613 59060 : CALL create_ri_g0w0(subsection)
614 59060 : CALL section_add_subsection(section, subsection)
615 59060 : CALL section_release(subsection)
616 :
617 : ! here we the RPA exchange section
618 59060 : CALL create_rpa_exchange(subsection)
619 59060 : CALL section_add_subsection(section, subsection)
620 59060 : CALL section_release(subsection)
621 :
622 59060 : END SUBROUTINE create_ri_rpa
623 :
624 : ! **************************************************************************************************
625 : !> \brief ...
626 : !> \param section ...
627 : ! **************************************************************************************************
628 59060 : SUBROUTINE create_rpa_exchange(section)
629 : TYPE(section_type), POINTER :: section
630 :
631 : TYPE(keyword_type), POINTER :: keyword
632 :
633 59060 : CPASSERT(.NOT. ASSOCIATED(section))
634 : CALL section_create(section, __LOCATION__, name="EXCHANGE_CORRECTION", &
635 : description="Parameters influencing exchange corrections to RPA. No gradients available.", &
636 59060 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
637 :
638 59060 : NULLIFY (keyword)
639 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
640 : description="Choose the kind of exchange correction.", &
641 : usage="&EXCHANGE_CORRECTION AXK", &
642 : enum_c_vals=s2a("NONE", "AXK", "SOSEX"), &
643 : enum_i_vals=(/rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex/), &
644 : enum_desc=s2a("Apply no exchange correction.", &
645 : "Apply Approximate eXchange Kernel (AXK) correction.", &
646 : "Apply Second Order Screened eXchange (SOSEX) correction."), &
647 59060 : default_i_val=rpa_exchange_none)
648 59060 : CALL section_add_keyword(section, keyword)
649 59060 : CALL keyword_release(keyword)
650 :
651 : CALL keyword_create( &
652 : keyword, __LOCATION__, &
653 : name="BLOCK_SIZE", &
654 : description="Choose the block size of the contraction step. Larger block sizes improve performance but "// &
655 : "require more memory (quadratically!, number of stored elements: $o^2\cdot N_B^2$). "// &
656 : "Nonpositive numbers turn off blocking.", &
657 : usage="BLOCK_SIZE 1", &
658 59060 : default_i_val=1)
659 59060 : CALL section_add_keyword(section, keyword)
660 59060 : CALL keyword_release(keyword)
661 :
662 : CALL keyword_create( &
663 : keyword, __LOCATION__, &
664 : name="USE_HFX_IMPLEMENTATION", &
665 : description="Use a HF-based implementation with RI_RPA%HF section. Recommended for large systems.", &
666 : usage="USE_HFX_IMPLEMENTATION T", &
667 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
668 59060 : CALL section_add_keyword(section, keyword)
669 59060 : CALL keyword_release(keyword)
670 :
671 59060 : END SUBROUTINE create_rpa_exchange
672 :
673 : ! **************************************************************************************************
674 : !> \brief ...
675 : !> \param section ...
676 : ! **************************************************************************************************
677 59060 : SUBROUTINE create_ri_g0w0(section)
678 : TYPE(section_type), POINTER :: section
679 :
680 : TYPE(keyword_type), POINTER :: keyword
681 : TYPE(section_type), POINTER :: subsection
682 :
683 59060 : CPASSERT(.NOT. ASSOCIATED(section))
684 : CALL section_create(section, __LOCATION__, name="GW", &
685 : description="Parameters influencing GW calculations on molecules, "// &
686 : "see also 'Electronic band structure from GW', "// &
687 : "https://manual.cp2k.org/trunk/methods/properties/bandstructure_gw.html.", &
688 59060 : n_keywords=24, n_subsections=1, repeats=.FALSE.)
689 :
690 59060 : NULLIFY (keyword, subsection)
691 :
692 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
693 : description="Activates GW calculations.", &
694 : usage="&GW .TRUE.", &
695 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
696 59060 : CALL section_add_keyword(section, keyword)
697 59060 : CALL keyword_release(keyword)
698 :
699 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENCY", &
700 : description="Decide the level of self-consistency of eigenvalues "// &
701 : "(= quasiparticle energies = single-electron energies) in GW. "// &
702 : "Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// &
703 : "For details which type of eigenvalue self-consistency might be good, "// &
704 : "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", &
705 : usage="GW_SELF_CONSISTENCY evGW0", &
706 : enum_c_vals=s2a("G0W0", "evGW0", "evGW"), &
707 : enum_i_vals=(/G0W0, evGW0, evGW/), &
708 : enum_desc=s2a("Use DFT eigenvalues; not update.", &
709 : "Update DFT eigenvalues in G, not in W.", &
710 : "Update DFT eigenvalues in G and W."), &
711 59060 : default_i_val=G0W0)
712 59060 : CALL section_add_keyword(section, keyword)
713 59060 : CALL keyword_release(keyword)
714 :
715 : CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_OCC", &
716 : variants=(/"CORR_OCC"/), &
717 : description="Number of occupied MOs whose energies are corrected in GW. "// &
718 : "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
719 : "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
720 : "storage of RI-G0W0 increase linearly with this number. In case you "// &
721 : "want to correct all occ. MOs, insert either a negative number or "// &
722 : "a number larger than the number of occ. MOs. Invoking CORR_MOS_OCC -2 "// &
723 : "together with a BSE cutoff, sets a sufficiently large CORR_MOS_OCC "// &
724 : "for the given BSE cutoff deduced from DFT eigenvalues.", &
725 : usage="CORR_OCC 3", &
726 118120 : default_i_val=10)
727 59060 : CALL section_add_keyword(section, keyword)
728 59060 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_VIRT", &
731 : variants=(/"CORR_VIRT"/), &
732 : description="Number of virtual MOs whose energies are corrected by GW. "// &
733 : "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
734 : "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
735 : "storage of RI-G0W0 increase linearly with this number. In case you "// &
736 : "want to correct all virt. MOs, insert either a negative number or "// &
737 : "a number larger than the number of virt. MOs. Invoking CORR_MOS_VIRT -2 "// &
738 : "together with a BSE cutoff, sets a sufficiently large CORR_MOS_VIRT "// &
739 : "for the given BSE cutoff deduced from DFT eigenvalues.", &
740 : usage="CORR_VIRT 3", &
741 118120 : default_i_val=10)
742 59060 : CALL section_add_keyword(section, keyword)
743 59060 : CALL keyword_release(keyword)
744 :
745 : CALL keyword_create(keyword, __LOCATION__, name="NUMB_POLES", &
746 : description="Number of poles for the fitting. Usually, two poles are sufficient. ", &
747 : usage="NUMB_POLES 2", &
748 59060 : default_i_val=2)
749 59060 : CALL section_add_keyword(section, keyword)
750 59060 : CALL keyword_release(keyword)
751 :
752 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA_MAX_FIT", &
753 : description="Determines fitting range for the self-energy on the imaginary axis: "// &
754 : "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
755 : "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
756 : usage="OMEGA_MAX_FIT 0.5", &
757 59060 : default_r_val=0.734996_dp)
758 59060 : CALL section_add_keyword(section, keyword)
759 59060 : CALL keyword_release(keyword)
760 :
761 : CALL keyword_create(keyword, __LOCATION__, name="CROSSING_SEARCH", &
762 : description="Determines, how the self_energy is evaluated on the real axis.", &
763 : usage="CROSSING_SEARCH Z_SHOT", &
764 : enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), &
765 : enum_i_vals=(/ri_rpa_g0w0_crossing_z_shot, &
766 : ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection/), &
767 : enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
768 : "Make a Newton-Raphson fix point iteration.", &
769 : "Make a bisection fix point iteration."), &
770 59060 : default_i_val=ri_rpa_g0w0_crossing_newton)
771 59060 : CALL section_add_keyword(section, keyword)
772 59060 : CALL keyword_release(keyword)
773 :
774 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL_OFFSET", &
775 : description="Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
776 : "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
777 : "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
778 : "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
779 : "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
780 : usage="FERMI_LEVEL_OFFSET 1.0E-2", &
781 59060 : default_r_val=2.0E-2_dp)
782 59060 : CALL section_add_keyword(section, keyword)
783 59060 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
786 : description="If true, use Hedin's shift in G0W0, evGW and evGW0 "// &
787 : "(aka scGW0). Details see in Li et al. JCTC 18, 7570 "// &
788 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
789 : "similar GW eigenvalues as evGW0; at a lower "// &
790 : "computational cost.", &
791 : usage="HEDIN_SHIFT", &
792 : default_l_val=.FALSE., &
793 59060 : lone_keyword_l_val=.TRUE.)
794 59060 : CALL section_add_keyword(section, keyword)
795 59060 : CALL keyword_release(keyword)
796 :
797 : CALL keyword_create(keyword, __LOCATION__, name="EV_GW_ITER", &
798 : description="Maximum number of iterations for eigenvalue "// &
799 : "self-consistency cycle. The computational effort of GW scales "// &
800 : "linearly with this number. In case of choosing "// &
801 : "GW_SELF_CONSISTENCY EVGW, the code sets EV_GW_ITER 10.", &
802 : usage="EV_GW_ITER 3", &
803 59060 : default_i_val=1)
804 59060 : CALL section_add_keyword(section, keyword)
805 59060 : CALL keyword_release(keyword)
806 :
807 : CALL keyword_create(keyword, __LOCATION__, name="SC_GW0_ITER", &
808 : description="Maximum number of iterations for GW0 "// &
809 : "self-consistency cycle. The computational effort "// &
810 : "of GW is not much affected by the number of scGW0 cycles. "// &
811 : "In case of choosing "// &
812 : "GW_SELF_CONSISTENCY EVGW0, the code sets SC_GW0_ITER 10.", &
813 : usage="SC_GW0_ITER 3", &
814 59060 : default_i_val=1)
815 59060 : CALL section_add_keyword(section, keyword)
816 59060 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
819 : description="Target accuracy for the eigenvalue self-consistency. "// &
820 : "If the G0W0 HOMO-LUMO gap differs by less than the "// &
821 : "target accuracy during the iteration, the eigenvalue "// &
822 : "self-consistency cycle stops. Unit: Hartree.", &
823 : usage="EPS_EV_SC_ITER 0.00005", &
824 : default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), &
825 59060 : unit_str="eV")
826 :
827 59060 : CALL section_add_keyword(section, keyword)
828 59060 : CALL keyword_release(keyword)
829 :
830 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_EXX", &
831 : description="Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
832 : "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
833 : "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
834 : "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
835 : "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
836 : "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
837 : "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
838 : "rank for large systems to prevent out of memory. "// &
839 : "Such a high number of OMP threads would slow down the GW calculation "// &
840 : "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
841 : "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
842 : "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
843 : usage="PRINT_EXX TRUE", &
844 : enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), &
845 : enum_i_vals=(/gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest/), &
846 : enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
847 : "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
848 : "the writing has been successful", &
849 : "FALSE is needed if you want to do nothing here.", &
850 : "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
851 : "You have to provide an output file including the exact exchange. This file "// &
852 : "has to be named 'exx.dat'.", &
853 : "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
854 : "self-energy is computed."), &
855 59060 : default_i_val=gw_no_print_exx)
856 59060 : CALL section_add_keyword(section, keyword)
857 59060 : CALL keyword_release(keyword)
858 :
859 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_SELF_ENERGY", &
860 : description="If true, print the self-energy for all levels for real energy "// &
861 : "together with the straight line to see the quasiparticle energy as intersection. "// &
862 : "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", &
863 : usage="SELF_ENERGY", &
864 : default_l_val=.FALSE., &
865 59060 : lone_keyword_l_val=.TRUE.)
866 59060 : CALL section_add_keyword(section, keyword)
867 59060 : CALL keyword_release(keyword)
868 :
869 : CALL keyword_create(keyword, __LOCATION__, name="RI_SIGMA_X", &
870 : description="If true, the exchange self-energy is calculated approximatively with RI. "// &
871 : "If false, the Hartree-Fock implementation in CP2K is used.", &
872 : usage="RI_SIGMA_X", &
873 : default_l_val=.TRUE., &
874 59060 : lone_keyword_l_val=.TRUE.)
875 59060 : CALL section_add_keyword(section, keyword)
876 59060 : CALL keyword_release(keyword)
877 :
878 : CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST", &
879 : description="List of image charge correction from a previous calculation to be applied in G0W0 "// &
880 : "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
881 : "occupied MOs. The start corresponds to the first corrected GW level.", &
882 : usage="IC_CORR_LIST <REAL> ... <REAL>", &
883 : default_r_vals=(/-1.0_dp/), &
884 59060 : type_of_var=real_t, n_var=-1, unit_str="eV")
885 59060 : CALL section_add_keyword(section, keyword)
886 59060 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST_BETA", &
889 : description="IC_CORR_LIST for beta spins in case of open shell calculation.", &
890 : usage="IC_CORR_LIST_BETA <REAL> ... <REAL>", &
891 : default_r_vals=(/-1.0_dp/), &
892 59060 : type_of_var=real_t, n_var=-1, unit_str="eV")
893 59060 : CALL section_add_keyword(section, keyword)
894 59060 : CALL keyword_release(keyword)
895 :
896 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_CORRECTION", &
897 : description="If true, the periodic correction scheme is used employing k-points. "// &
898 : "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
899 : "more accurate than the periodic correction.", &
900 : usage="PERIODIC_CORRECTION", &
901 : default_l_val=.FALSE., &
902 59060 : lone_keyword_l_val=.TRUE.)
903 59060 : CALL section_add_keyword(section, keyword)
904 59060 : CALL keyword_release(keyword)
905 :
906 : CALL keyword_create(keyword, __LOCATION__, name="IMAGE_CHARGE_MODEL", &
907 : variants=(/"IC"/), &
908 : description="If true, an image charge model is applied to mimic the renormalization of "// &
909 : "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
910 : "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
911 : "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
912 : "the normal atoms have to be used.", &
913 : usage="IC TRUE", &
914 : default_l_val=.FALSE., &
915 118120 : lone_keyword_l_val=.TRUE.)
916 59060 : CALL section_add_keyword(section, keyword)
917 59060 : CALL keyword_release(keyword)
918 :
919 : CALL keyword_create(keyword, __LOCATION__, name="ANALYTIC_CONTINUATION", &
920 : description="Defines which type of analytic continuation for the self energy is used", &
921 : usage="ANALYTIC_CONTINUATION", &
922 : enum_c_vals=s2a("TWO_POLE", "PADE"), &
923 : enum_i_vals=(/gw_two_pole_model, gw_pade_approx/), &
924 : enum_desc=s2a("Use 'two-pole' model.", &
925 : "Use Pade approximation."), &
926 59060 : default_i_val=gw_pade_approx)
927 59060 : CALL section_add_keyword(section, keyword)
928 59060 : CALL keyword_release(keyword)
929 :
930 : CALL keyword_create(keyword, __LOCATION__, name="NPARAM_PADE", &
931 : description="Number of parameters for the Pade approximation "// &
932 : "when using the latter for the analytic continuation of the "// &
933 : "self energy. 16 parameters (corresponding to 8 poles) are "// &
934 : "are recommended.", &
935 : usage="NPARAM_PADE 16", &
936 59060 : default_i_val=16)
937 59060 : CALL section_add_keyword(section, keyword)
938 59060 : CALL keyword_release(keyword)
939 :
940 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA_ONLY_SIGMA", &
941 : variants=(/"GAMMA"/), &
942 : description="If true, the correlation self-energy is only computed at the Gamma point. "// &
943 : "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
944 : usage="GAMMA TRUE", &
945 : default_l_val=.FALSE., &
946 118120 : lone_keyword_l_val=.TRUE.)
947 59060 : CALL section_add_keyword(section, keyword)
948 59060 : CALL keyword_release(keyword)
949 :
950 : CALL keyword_create(keyword, __LOCATION__, name="UPDATE_XC_ENERGY", &
951 : description="If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
952 : "is corrected using exact exchange and the RPA correlation energy.", &
953 : usage="UPDATE_XC_ENERGY", &
954 : default_l_val=.FALSE., &
955 59060 : lone_keyword_l_val=.TRUE.)
956 59060 : CALL section_add_keyword(section, keyword)
957 59060 : CALL keyword_release(keyword)
958 :
959 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SELF_ENERGY", &
960 : description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
961 : "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
962 : "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
963 : usage="KPOINTS nx ny nz", repeats=.TRUE., &
964 59060 : n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
965 59060 : CALL section_add_keyword(section, keyword)
966 59060 : CALL keyword_release(keyword)
967 :
968 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
969 : description="Tikhonov regularization for computing weights of the Fourier transform "// &
970 : "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
971 : "grids with 20 or more points and a small range.", &
972 : usage="REGULARIZATION_MINIMAX 1.0E-6", &
973 59060 : default_r_val=0.0_dp)
974 59060 : CALL section_add_keyword(section, keyword)
975 59060 : CALL keyword_release(keyword)
976 :
977 : CALL keyword_create(keyword, __LOCATION__, name="SOC", &
978 : description="Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
979 : "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
980 : "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
981 : "parameters in Table I.", &
982 : usage="SOC", &
983 : enum_c_vals=s2a("NONE", "LDA", "PBE"), &
984 : enum_i_vals=(/soc_none, soc_lda, soc_pbe/), &
985 : enum_desc=s2a("No SOC.", &
986 : "Use parameters from LDA (PADE) pseudopotential.", &
987 : "Use parameters from PBE pseudopotential."), &
988 59060 : default_i_val=soc_none)
989 59060 : CALL section_add_keyword(section, keyword)
990 59060 : CALL keyword_release(keyword)
991 :
992 : CALL keyword_create(keyword, __LOCATION__, name="SOC_ENERGY_WINDOW", &
993 : description="For perturbative SOC calculation, only "// &
994 : "take frontier levels in an energy window "// &
995 : "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
996 : "into account for the diagonalization of H^GW,SOC.", &
997 : usage="SOC_ENERGY_WINDOW 20.0_eV", &
998 : default_r_val=cp_unit_to_cp2k(value=50.0_dp, unit_str="eV"), &
999 59060 : unit_str="eV")
1000 59060 : CALL section_add_keyword(section, keyword)
1001 59060 : CALL keyword_release(keyword)
1002 :
1003 : ! here we generate a subsection for the periodic GW correction
1004 59060 : CALL create_periodic_gw_correction_section(subsection)
1005 59060 : CALL section_add_subsection(section, subsection)
1006 59060 : CALL section_release(subsection)
1007 :
1008 : ! here we generate a subsection for Bethe-Salpeter
1009 59060 : CALL create_bse_section(subsection)
1010 59060 : CALL section_add_subsection(section, subsection)
1011 59060 : CALL section_release(subsection)
1012 :
1013 : ! here we generate a subsection for image charge calculations
1014 59060 : CALL create_ic_section(subsection)
1015 59060 : CALL section_add_subsection(section, subsection)
1016 59060 : CALL section_release(subsection)
1017 :
1018 : ! here we generate a subsection for calculating the GW band structures
1019 59060 : CALL create_kpoint_set_section(subsection)
1020 59060 : CALL section_add_subsection(section, subsection)
1021 59060 : CALL section_release(subsection)
1022 :
1023 : ! here we generate a subsection for additional printing
1024 59060 : CALL create_print_section(subsection)
1025 59060 : CALL section_add_subsection(section, subsection)
1026 59060 : CALL section_release(subsection)
1027 :
1028 59060 : END SUBROUTINE create_ri_g0w0
1029 :
1030 : ! **************************************************************************************************
1031 : !> \brief ...
1032 : !> \param section ...
1033 : ! **************************************************************************************************
1034 59060 : SUBROUTINE create_print_section(section)
1035 : TYPE(section_type), POINTER :: section
1036 :
1037 : TYPE(keyword_type), POINTER :: keyword
1038 : TYPE(section_type), POINTER :: gw_dos_section, print_key
1039 :
1040 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1041 59060 : NULLIFY (print_key, keyword)
1042 59060 : NULLIFY (gw_dos_section, keyword)
1043 : CALL section_create(section, __LOCATION__, name="PRINT", &
1044 : description="Section of possible print options specific for the GW code.", &
1045 59060 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1046 :
1047 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_BANDGAP", &
1048 : description="Prints a local bandgap E_gap(r), derived from the local density of "// &
1049 : "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1050 : print_level=high_print_level, add_last=add_last_numeric, &
1051 : filename="LOCAL_BANDGAP", &
1052 59060 : common_iter_levels=3)
1053 :
1054 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
1055 : description="Energy window in the LDOS for searching the gap.", &
1056 : usage="ENERGY_WINDOW 6.0", &
1057 : default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="eV"), &
1058 59060 : unit_str="eV")
1059 59060 : CALL section_add_keyword(print_key, keyword)
1060 59060 : CALL keyword_release(keyword)
1061 :
1062 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SPACING", &
1063 : description="Energy spacing of the LDOS for searching the gap.", &
1064 : usage="ENERGY_SPACING 0.03", &
1065 : default_r_val=cp_unit_to_cp2k(value=0.03_dp, unit_str="eV"), &
1066 59060 : unit_str="eV")
1067 59060 : CALL section_add_keyword(print_key, keyword)
1068 59060 : CALL keyword_release(keyword)
1069 :
1070 : CALL keyword_create(keyword, __LOCATION__, name="LDOS_THRESHOLD_GAP", &
1071 : description="Relative LDOS threshold that determines the local bandgap.", &
1072 : usage="LDOS_THRESHOLD_GAP 0.1", &
1073 59060 : default_r_val=0.1_dp)
1074 59060 : CALL section_add_keyword(print_key, keyword)
1075 59060 : CALL keyword_release(keyword)
1076 :
1077 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1078 : description="The stride (X,Y,Z) used to write the cube file "// &
1079 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1080 : " 1 number valid for all components.", &
1081 59060 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1082 59060 : CALL section_add_keyword(print_key, keyword)
1083 59060 : CALL keyword_release(keyword)
1084 :
1085 59060 : CALL section_add_subsection(section, print_key)
1086 59060 : CALL section_release(print_key)
1087 :
1088 : CALL section_create(gw_dos_section, __LOCATION__, name="GW_DOS", &
1089 : description="Section for printing the spectral function.", &
1090 59060 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1091 :
1092 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_BOUND", &
1093 : description="Lower bound for GW-DOS in eV.", &
1094 : usage="GW_DOS_LOWER_BOUND -20.0", &
1095 : default_r_val=cp_unit_to_cp2k(value=-20.0_dp, unit_str="eV"), &
1096 59060 : unit_str="eV")
1097 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1098 59060 : CALL keyword_release(keyword)
1099 :
1100 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_BOUND", &
1101 : description="Upper bound for GW-DOS in eV.", &
1102 : usage="GW_DOS_UPPER_BOUND 5.0", &
1103 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1104 59060 : unit_str="eV")
1105 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1106 59060 : CALL keyword_release(keyword)
1107 :
1108 : CALL keyword_create(keyword, __LOCATION__, name="STEP", &
1109 : description="Difference of two consecutive energy levels for GW-DOS.", &
1110 : usage="GW_DOS_PRECISION 0.1", &
1111 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1112 59060 : unit_str="eV")
1113 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1114 59060 : CALL keyword_release(keyword)
1115 :
1116 : CALL keyword_create(keyword, __LOCATION__, name="MIN_LEVEL_SPECTRAL", &
1117 : description="Lowest energy level to print the self energy to files.", &
1118 : usage="MIN_LEVEL_SELF_ENERGY 3", &
1119 59060 : default_i_val=1)
1120 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1121 59060 : CALL keyword_release(keyword)
1122 :
1123 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LEVEL_SPECTRAL", &
1124 : description="Highest energy level to print the self energy to files.", &
1125 : usage="MAX_LEVEL_SELF_ENERGY 6", &
1126 59060 : default_i_val=0)
1127 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1128 59060 : CALL keyword_release(keyword)
1129 :
1130 : CALL keyword_create(keyword, __LOCATION__, name="MIN_LEVEL_SELF_ENERGY", &
1131 : description="Lowest energy level to print the self energy to files.", &
1132 : usage="MIN_LEVEL_SELF_ENERGY 3", &
1133 59060 : default_i_val=1)
1134 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1135 59060 : CALL keyword_release(keyword)
1136 :
1137 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LEVEL_SELF_ENERGY", &
1138 : description="Highest energy level to print the self energy to files.", &
1139 : usage="MAX_LEVEL_SELF_ENERGY 6", &
1140 59060 : default_i_val=0)
1141 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1142 59060 : CALL keyword_release(keyword)
1143 :
1144 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
1145 : description="Broadening parameter for spectral function.", &
1146 : usage="BROADENING 0.001", &
1147 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1148 59060 : unit_str="eV")
1149 59060 : CALL section_add_keyword(gw_dos_section, keyword)
1150 59060 : CALL keyword_release(keyword)
1151 :
1152 59060 : CALL section_add_subsection(section, gw_dos_section)
1153 59060 : CALL section_release(gw_dos_section)
1154 :
1155 59060 : END SUBROUTINE
1156 :
1157 : ! **************************************************************************************************
1158 : !> \brief ...
1159 : !> \param section ...
1160 : ! **************************************************************************************************
1161 59060 : SUBROUTINE create_periodic_gw_correction_section(section)
1162 : TYPE(section_type), POINTER :: section
1163 :
1164 : TYPE(keyword_type), POINTER :: keyword
1165 :
1166 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1167 : CALL section_create(section, __LOCATION__, name="PERIODIC_CORRECTION", &
1168 : description="Parameters influencing correction for periodic GW. Old method, "// &
1169 : "not recommended to use", &
1170 59060 : n_keywords=12, n_subsections=1, repeats=.FALSE.)
1171 :
1172 59060 : NULLIFY (keyword)
1173 :
1174 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS", &
1175 : description="Specify number of k-points for a single k-point grid. Internally, a "// &
1176 : "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1177 : "point is excluded from the k-point mesh.", &
1178 : usage="KPOINTS nx ny nz", repeats=.TRUE., &
1179 59060 : n_var=3, type_of_var=integer_t, default_i_vals=(/16, 16, 16/))
1180 59060 : CALL section_add_keyword(section, keyword)
1181 59060 : CALL keyword_release(keyword)
1182 :
1183 : CALL keyword_create(keyword, __LOCATION__, name="NUM_KP_GRIDS", &
1184 : description="Number of k-point grids around the Gamma point with different resolution. "// &
1185 : "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1186 : "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1187 : "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1188 : usage="NUM_KP_GRIDS 5", &
1189 59060 : default_i_val=1)
1190 59060 : CALL section_add_keyword(section, keyword)
1191 59060 : CALL keyword_release(keyword)
1192 :
1193 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT", &
1194 : description="If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1195 : "neglected since the Gamma point is not included in the periodic correction.", &
1196 : usage="EPS_KPOINT 1.0E-4", &
1197 59060 : default_r_val=1.0E-05_dp)
1198 59060 : CALL section_add_keyword(section, keyword)
1199 59060 : CALL keyword_release(keyword)
1200 :
1201 : CALL keyword_create(keyword, __LOCATION__, name="MO_COEFF_GAMMA", &
1202 : description="If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1203 : "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1204 : "expensive. It should be okay to use the Gamma MO coefficients.", &
1205 : usage="MO_COEFF_GAMMA", &
1206 : default_l_val=.TRUE., &
1207 59060 : lone_keyword_l_val=.TRUE.)
1208 59060 : CALL section_add_keyword(section, keyword)
1209 59060 : CALL keyword_release(keyword)
1210 :
1211 : CALL keyword_create(keyword, __LOCATION__, name="AVERAGE_DEGENERATE_LEVELS", &
1212 : variants=(/"ADL"/), &
1213 : description="If true, the correlation self-energy of degenerate levels is averaged.", &
1214 : usage="AVERAGE_DEGENERATE_LEVELS", &
1215 : default_l_val=.TRUE., &
1216 118120 : lone_keyword_l_val=.TRUE.)
1217 59060 : CALL section_add_keyword(section, keyword)
1218 59060 : CALL keyword_release(keyword)
1219 :
1220 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGENVAL", &
1221 : description="Threshold for considering levels as degenerate. Unit: Hartree.", &
1222 : usage="EPS_EIGENVAL 1.0E-5", &
1223 59060 : default_r_val=2.0E-04_dp)
1224 59060 : CALL section_add_keyword(section, keyword)
1225 59060 : CALL keyword_release(keyword)
1226 :
1227 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATE_KPOINTS", &
1228 : variants=(/"EXTRAPOLATE"/), &
1229 : description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1230 : "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1231 : usage="EXTRAPOLATE_KPOINTS FALSE", &
1232 : default_l_val=.TRUE., &
1233 118120 : lone_keyword_l_val=.TRUE.)
1234 59060 : CALL section_add_keyword(section, keyword)
1235 59060 : CALL keyword_release(keyword)
1236 :
1237 : CALL keyword_create(keyword, __LOCATION__, name="DO_AUX_BAS_GW", &
1238 : description="If true, use a different basis for the periodic correction. This can be necessary "// &
1239 : "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1240 : "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1241 : "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1242 : usage="AUX_BAS_GW TRUE", &
1243 : default_l_val=.FALSE., &
1244 59060 : lone_keyword_l_val=.TRUE.)
1245 59060 : CALL section_add_keyword(section, keyword)
1246 59060 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION_AUX_MOS", &
1249 : description="Fraction how many MOs are used in the auxiliary basis.", &
1250 : usage="FRACTION_AUX_MOS 0.6", &
1251 59060 : default_r_val=0.5_dp)
1252 59060 : CALL section_add_keyword(section, keyword)
1253 59060 : CALL keyword_release(keyword)
1254 :
1255 : CALL keyword_create(keyword, __LOCATION__, name="NUM_OMEGA_POINTS", &
1256 : description="Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1257 : "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1258 : usage="NUM_OMEGA_POINTS 200", &
1259 59060 : default_i_val=300)
1260 59060 : CALL section_add_keyword(section, keyword)
1261 59060 : CALL keyword_release(keyword)
1262 :
1263 59060 : END SUBROUTINE
1264 :
1265 : ! **************************************************************************************************
1266 : !> \brief ...
1267 : !> \param section ...
1268 : ! **************************************************************************************************
1269 59060 : SUBROUTINE create_bse_section(section)
1270 : TYPE(section_type), POINTER :: section
1271 :
1272 : TYPE(keyword_type), POINTER :: keyword
1273 : TYPE(section_type), POINTER :: subsection
1274 :
1275 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1276 : CALL section_create(section, __LOCATION__, name="BSE", &
1277 : description="Parameters for a calculation solving the Bethe-Salpeter equation "// &
1278 : "(BSE) for electronic excitations. The full BSE "// &
1279 : "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1280 : "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1281 : "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1282 : "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1283 : "enables of electronic excitation energies $\Omega^{(n)}$. The BSE can be solved by diagonalizing "// &
1284 : "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1285 : "Preliminary reference: Eq. (35) in PRB 92, 045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209", &
1286 59060 : n_keywords=8, n_subsections=3, repeats=.FALSE.)
1287 :
1288 59060 : NULLIFY (keyword)
1289 :
1290 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1291 : description="Activates BSE calculations.", &
1292 : usage="&BSE .TRUE.", &
1293 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1294 59060 : CALL section_add_keyword(section, keyword)
1295 59060 : CALL keyword_release(keyword)
1296 :
1297 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_CONFIG", &
1298 : description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1299 : usage="SPIN_CONFIG TRIPLET", &
1300 : enum_c_vals=s2a("SINGLET", "TRIPLET"), &
1301 : enum_i_vals=(/bse_singlet, bse_triplet/), &
1302 : enum_desc=s2a("Computes singlet excitations.", &
1303 : "Computes triplet excitations."), &
1304 59060 : default_i_val=bse_singlet)
1305 59060 : CALL section_add_keyword(section, keyword)
1306 59060 : CALL keyword_release(keyword)
1307 :
1308 : CALL keyword_create(keyword, __LOCATION__, name="BSE_DIAG_METHOD", &
1309 : description="Method for BSE calculations. "// &
1310 : "Choose between full or iterative diagonalization.", &
1311 : usage="&BSE_DIAG_METHOD FULLDIAG", &
1312 : enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), &
1313 : enum_i_vals=(/bse_fulldiag, bse_iterdiag/), &
1314 : enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1315 : "Iterative diagonalization has not been implemented yet."), &
1316 59060 : default_i_val=bse_fulldiag)
1317 59060 : CALL section_add_keyword(section, keyword)
1318 59060 : CALL keyword_release(keyword)
1319 :
1320 : CALL keyword_create(keyword, __LOCATION__, name="TDA", &
1321 : description="Level of approximation applied to BSE calculations. "// &
1322 : "Choose between Tamm Dancoff approximation (TDA) and/or diagonalization of the full ABBA-matrix.", &
1323 : usage="&TDA ON", &
1324 : enum_c_vals=s2a("ON", "OFF", "TDA+ABBA"), &
1325 : enum_i_vals=(/bse_tda, bse_abba, bse_both/), &
1326 : enum_desc=s2a("The TDA is applied, i.e. B=0.", &
1327 : "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1328 : "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1329 59060 : default_i_val=bse_tda)
1330 59060 : CALL section_add_keyword(section, keyword)
1331 59060 : CALL keyword_release(keyword)
1332 :
1333 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_OCC", &
1334 : description="Remove all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1335 : "to HOMO level larger than the given energy cutoff, i.e. "// &
1336 : "$\varepsilon_i\in[\varepsilon_{i=\text{HOMO}}^{GW}-E_\text{cut}^\text{occ},\varepsilon_{i=\text{HOMO}}^{GW}]$. "// &
1337 : "Can be used to accelerate runtime and reduce memory consumption.", &
1338 : usage="ENERGY_CUTOFF_OCC 10.0", unit_str="eV", &
1339 59060 : type_of_var=real_t, default_r_val=-1.0_dp)
1340 59060 : CALL section_add_keyword(section, keyword)
1341 59060 : CALL keyword_release(keyword)
1342 :
1343 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_EMPTY", &
1344 : description="Remove all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1345 : "to LUMO level larger than the given energy cutoff, i.e. "// &
1346 : "$\varepsilon_a\in[\varepsilon_{a=\text{LUMO}}^{GW},\varepsilon_{a=\text{LUMO}}^{GW}+E_\text{cut}^\text{empty}]$. "// &
1347 : "Can be used to accelerate runtime and reduce memory consumption.", &
1348 : usage="ENERGY_CUTOFF_EMPTY 10.0", unit_str="eV", &
1349 59060 : type_of_var=real_t, default_r_val=-1.0_dp)
1350 59060 : CALL section_add_keyword(section, keyword)
1351 59060 : CALL keyword_release(keyword)
1352 :
1353 : CALL keyword_create(keyword, __LOCATION__, name="BSE_DEBUG_PRINT", &
1354 : description="Activates debug print statements in the BSE calculation.", &
1355 : usage="&BSE_DEBUG_PRINT .TRUE.", &
1356 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1357 59060 : CALL section_add_keyword(section, keyword)
1358 59060 : CALL keyword_release(keyword)
1359 :
1360 : CALL keyword_create(keyword, __LOCATION__, name="NUM_PRINT_EXC", &
1361 : description="Number of printed excitation energies. Does not affect computation time.", &
1362 : usage="NUM_PRINT_EXC 25", &
1363 59060 : default_i_val=25)
1364 59060 : CALL section_add_keyword(section, keyword)
1365 59060 : CALL keyword_release(keyword)
1366 :
1367 : CALL keyword_create(keyword, __LOCATION__, name="EPS_X", &
1368 : description="Threshold for printing contributions of singleparticle "// &
1369 : "transitions, i.e. elements of the eigenvector $X_{ia}^{(n)}$.", &
1370 : usage="EPS_X 0.1", &
1371 59060 : type_of_var=real_t, default_r_val=0.1_dp)
1372 59060 : CALL section_add_keyword(section, keyword)
1373 59060 : CALL keyword_release(keyword)
1374 :
1375 59060 : NULLIFY (subsection)
1376 59060 : CALL create_bse_iterat_section(subsection)
1377 59060 : CALL section_add_subsection(section, subsection)
1378 59060 : CALL section_release(subsection)
1379 :
1380 59060 : NULLIFY (subsection)
1381 59060 : CALL create_bse_spectrum_section(subsection)
1382 59060 : CALL section_add_subsection(section, subsection)
1383 59060 : CALL section_release(subsection)
1384 :
1385 59060 : END SUBROUTINE
1386 :
1387 59060 : SUBROUTINE create_bse_spectrum_section(section)
1388 : TYPE(section_type), POINTER :: section
1389 :
1390 : TYPE(keyword_type), POINTER :: keyword
1391 :
1392 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1393 : CALL section_create(section, __LOCATION__, name="BSE_SPECTRUM", &
1394 : description="Parameters influencing the output of the optical spectrum "// &
1395 : "obtained from a BSE calculation.", &
1396 59060 : n_keywords=9, n_subsections=0, repeats=.FALSE.)
1397 :
1398 59060 : NULLIFY (keyword)
1399 :
1400 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1401 : description="Activates printing of optical spectrum after a BSE calculation.", &
1402 : usage="&BSE .TRUE.", &
1403 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1404 59060 : CALL section_add_keyword(section, keyword)
1405 59060 : CALL keyword_release(keyword)
1406 :
1407 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY_STEP_SIZE", &
1408 : description="Step size of frequencies for the optical spectrum.", &
1409 : usage="FREQUENCY_STEP_SIZE 0.1", unit_str="eV", &
1410 : type_of_var=real_t, &
1411 59060 : default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"))
1412 59060 : CALL section_add_keyword(section, keyword)
1413 59060 : CALL keyword_release(keyword)
1414 :
1415 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY_STARTING_POINT", &
1416 : description="First frequency to print in the optical spectrum.", &
1417 : usage="FREQUENCY_STARTING_POINT 0", unit_str="eV", &
1418 59060 : type_of_var=real_t, default_r_val=0.0_dp)
1419 59060 : CALL section_add_keyword(section, keyword)
1420 59060 : CALL keyword_release(keyword)
1421 :
1422 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY_END_POINT", &
1423 : description="Last frequency to print in the optical spectrum.", &
1424 : usage="FREQUENCY_END_POINT 0", unit_str="eV", &
1425 : type_of_var=real_t, &
1426 59060 : default_r_val=cp_unit_to_cp2k(value=100.0_dp, unit_str="eV"))
1427 59060 : CALL section_add_keyword(section, keyword)
1428 59060 : CALL keyword_release(keyword)
1429 :
1430 : CALL keyword_create(keyword, __LOCATION__, name="ETA_LIST", &
1431 : description="List of broadening of the peaks in the optical spectrum.", &
1432 : usage="ETA_LIST 0.01 ...", unit_str="eV", &
1433 : default_r_vals=(/0.01_dp/), &
1434 59060 : type_of_var=real_t, n_var=-1)
1435 59060 : CALL section_add_keyword(section, keyword)
1436 59060 : CALL keyword_release(keyword)
1437 :
1438 59060 : END SUBROUTINE
1439 :
1440 : ! **************************************************************************************************
1441 : !> \brief ...
1442 : !> \param section ...
1443 : ! **************************************************************************************************
1444 59060 : SUBROUTINE create_bse_iterat_section(section)
1445 : TYPE(section_type), POINTER :: section
1446 :
1447 : TYPE(keyword_type), POINTER :: keyword
1448 :
1449 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1450 : CALL section_create(section, __LOCATION__, name="BSE_ITERAT", &
1451 : description="Parameters influencing the iterative Bethe-Salpeter calculation. "// &
1452 : "The iterative solver has not been fully implemented yet.", &
1453 59060 : n_keywords=9, n_subsections=0, repeats=.FALSE.)
1454 :
1455 59060 : NULLIFY (keyword)
1456 :
1457 : CALL keyword_create(keyword, __LOCATION__, name="DAVIDSON_ABORT_COND", &
1458 : description="Desired abortion condition for Davidson solver", &
1459 : usage="DAVIDSON_ABORT_COND OR", &
1460 : enum_c_vals=s2a("EN", "RES", "OR"), &
1461 : enum_i_vals=(/bse_iter_en_cond, bse_iter_res_cond, bse_iter_both_cond/), &
1462 : enum_desc=s2a("Uses energy threshold for successfully exiting solver.", &
1463 : "Uses residual threshold for successfully exiting solver.", &
1464 : "Uses either energy or residual threshold for successfully exiting solver."), &
1465 59060 : default_i_val=bse_iter_en_cond)
1466 59060 : CALL section_add_keyword(section, keyword)
1467 59060 : CALL keyword_release(keyword)
1468 :
1469 : CALL keyword_create(keyword, __LOCATION__, name="NUM_EXC_EN", &
1470 : description="Number of lowest excitation energies to be computed.", &
1471 : usage="NUM_EXC_EN 3", &
1472 59060 : default_i_val=3)
1473 59060 : CALL section_add_keyword(section, keyword)
1474 59060 : CALL keyword_release(keyword)
1475 :
1476 : CALL keyword_create(keyword, __LOCATION__, name="NUM_ADD_START_Z_SPACE", &
1477 : description="Determines the initial dimension of the subspace as "// &
1478 : "dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1479 : usage="NUM_ADD_START_Z_SPACE 1", &
1480 59060 : default_i_val=0)
1481 59060 : CALL section_add_keyword(section, keyword)
1482 59060 : CALL keyword_release(keyword)
1483 :
1484 : CALL keyword_create(keyword, __LOCATION__, name="FAC_MAX_Z_SPACE", &
1485 : description="Factor to determine maximum dimension of the Davidson subspace. "// &
1486 : "dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE", &
1487 : usage="FAC_MAX_Z_SPACE 5", &
1488 59060 : default_i_val=5)
1489 59060 : CALL section_add_keyword(section, keyword)
1490 59060 : CALL keyword_release(keyword)
1491 :
1492 : CALL keyword_create(keyword, __LOCATION__, name="NUM_NEW_T", &
1493 : description="Number of new t vectors added. "// &
1494 : "Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1495 : usage="NUM_NEW_T 4", &
1496 59060 : default_i_val=1)
1497 59060 : CALL section_add_keyword(section, keyword)
1498 59060 : CALL keyword_release(keyword)
1499 :
1500 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RES", &
1501 : description="Threshold for stopping the iteration for computing the transition energies. "// &
1502 : "If the residuals inside the Davidson space change by less than EPS_RES (in eV), the iteration "// &
1503 : "stops.", &
1504 : usage="EPS_RES 0.001", unit_str="eV", &
1505 59060 : type_of_var=real_t, default_r_val=0.001_dp)
1506 59060 : CALL section_add_keyword(section, keyword)
1507 59060 : CALL keyword_release(keyword)
1508 :
1509 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EXC_EN", &
1510 : description="Threshold for stopping the iteration for computing the transition energies. "// &
1511 : "If the desired excitation energies change by less than EPS_EXC_EN (in eV), the iteration "// &
1512 : "stops.", &
1513 : usage="EPS_EXC_EN 0.001", unit_str="eV", &
1514 59060 : type_of_var=real_t, default_r_val=0.001_dp)
1515 59060 : CALL section_add_keyword(section, keyword)
1516 59060 : CALL keyword_release(keyword)
1517 :
1518 : CALL keyword_create(keyword, __LOCATION__, name="NUM_DAVIDSON_ITER", &
1519 : description="Maximum number of iterations for determining the transition energies.", &
1520 : usage="MAX_ITER 100", &
1521 59060 : default_i_val=100)
1522 59060 : CALL section_add_keyword(section, keyword)
1523 59060 : CALL keyword_release(keyword)
1524 :
1525 : CALL keyword_create(keyword, __LOCATION__, name="Z_SPACE_ENERGY_CUTOFF", &
1526 : description="Cutoff (in eV) for maximal energy difference entering the A matrix. "// &
1527 : "Per default and for negative values, there is no cutoff applied.", &
1528 : usage="Z_SPACE_ENERGY_CUTOFF 60", unit_str="eV", &
1529 59060 : type_of_var=real_t, default_r_val=-1.0_dp)
1530 59060 : CALL section_add_keyword(section, keyword)
1531 59060 : CALL keyword_release(keyword)
1532 59060 : END SUBROUTINE
1533 :
1534 : ! **************************************************************************************************
1535 : !> \brief ...
1536 : !> \param section ...
1537 : ! **************************************************************************************************
1538 59060 : SUBROUTINE create_ic_section(section)
1539 : TYPE(section_type), POINTER :: section
1540 :
1541 : TYPE(keyword_type), POINTER :: keyword
1542 :
1543 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1544 : CALL section_create(section, __LOCATION__, name="IC", &
1545 : description="Parameters influencing the image charge correction. "// &
1546 : "The image plane is always an xy plane, so adjust the molecule according "// &
1547 : "to that. ", &
1548 59060 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1549 :
1550 59060 : NULLIFY (keyword)
1551 :
1552 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_IC_LIST", &
1553 : description="If true, the image charge correction values are printed in a list, "// &
1554 : "such that it can be used as input for a subsequent evGW calculation.", &
1555 : usage="PRINT_IC_VALUES", &
1556 : default_l_val=.FALSE., &
1557 59060 : lone_keyword_l_val=.TRUE.)
1558 59060 : CALL section_add_keyword(section, keyword)
1559 59060 : CALL keyword_release(keyword)
1560 :
1561 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIST", &
1562 : description="Threshold where molecule and image molecule have to coincide. ", &
1563 : usage="EPS_DIST 0.1", unit_str="angstrom", &
1564 59060 : type_of_var=real_t, default_r_val=3.0E-02_dp, repeats=.FALSE.)
1565 59060 : CALL section_add_keyword(section, keyword)
1566 59060 : CALL keyword_release(keyword)
1567 :
1568 59060 : END SUBROUTINE
1569 :
1570 : ! **************************************************************************************************
1571 : !> \brief ...
1572 : !> \param section ...
1573 : ! **************************************************************************************************
1574 59060 : SUBROUTINE create_low_scaling(section)
1575 : TYPE(section_type), POINTER :: section
1576 :
1577 : TYPE(keyword_type), POINTER :: keyword
1578 : TYPE(section_type), POINTER :: subsection
1579 :
1580 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1581 : CALL section_create( &
1582 : section, __LOCATION__, name="LOW_SCALING", &
1583 : description="Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1584 : "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1585 : "SORT_BASIS EXP should be specified in DFT section.", &
1586 : n_keywords=12, n_subsections=2, repeats=.FALSE., &
1587 236240 : citations=(/Wilhelm2016b, Wilhelm2018, Bussy2023/))
1588 :
1589 59060 : NULLIFY (keyword)
1590 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1591 : description="Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
1592 : usage="&LOW_SCALING .TRUE.", &
1593 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1594 59060 : CALL section_add_keyword(section, keyword)
1595 59060 : CALL keyword_release(keyword)
1596 :
1597 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
1598 : description="Reduces memory for sparse tensor contractions by this factor. "// &
1599 : "A high value leads to some loss of performance. "// &
1600 : "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
1601 : "but does not reduce storage of '3c ints'.", &
1602 : usage="MEMORY_CUT 16", &
1603 59060 : default_i_val=5)
1604 59060 : CALL section_add_keyword(section, keyword)
1605 59060 : CALL keyword_release(keyword)
1606 :
1607 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_INFO", &
1608 : description="Decide whether to print memory info on the sparse matrices.", &
1609 : usage="MEMORY_INFO", &
1610 : default_l_val=.FALSE., &
1611 59060 : lone_keyword_l_val=.TRUE.)
1612 59060 : CALL section_add_keyword(section, keyword)
1613 59060 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create( &
1616 : keyword, __LOCATION__, name="EPS_FILTER", &
1617 : description="Determines a threshold for the DBCSR based multiply. "// &
1618 : "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
1619 : usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1620 59060 : default_r_val=1.0E-9_dp)
1621 59060 : CALL section_add_keyword(section, keyword)
1622 59060 : CALL keyword_release(keyword)
1623 :
1624 : CALL keyword_create( &
1625 : keyword, __LOCATION__, name="EPS_FILTER_FACTOR", &
1626 : description="Multiply EPS_FILTER with this factor to determine filter epsilon "// &
1627 : "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
1628 : "Default should be kept.", &
1629 : type_of_var=real_t, &
1630 59060 : default_r_val=10.0_dp)
1631 59060 : CALL section_add_keyword(section, keyword)
1632 59060 : CALL keyword_release(keyword)
1633 :
1634 : CALL keyword_create( &
1635 : keyword, __LOCATION__, &
1636 : name="EPS_STORAGE_SCALING", &
1637 : variants=(/"EPS_STORAGE"/), &
1638 : description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
1639 : "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
1640 118120 : default_r_val=1.0E-3_dp)
1641 59060 : CALL section_add_keyword(section, keyword)
1642 59060 : CALL keyword_release(keyword)
1643 :
1644 : CALL keyword_create( &
1645 : keyword, __LOCATION__, &
1646 : name="DO_KPOINTS", &
1647 : description="Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
1648 : "cubic RPA.", &
1649 : usage="DO_KPOINTS", &
1650 : default_l_val=.FALSE., &
1651 59060 : lone_keyword_l_val=.TRUE.)
1652 59060 : CALL section_add_keyword(section, keyword)
1653 59060 : CALL keyword_release(keyword)
1654 :
1655 : CALL keyword_create( &
1656 : keyword, __LOCATION__, name="KPOINTS", &
1657 : description="Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
1658 : "For periodic calculations, kpoints are used for the density response, the "// &
1659 : "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
1660 : "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
1661 : usage="KPOINTS N_x N_y N_z", &
1662 59060 : n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
1663 59060 : CALL section_add_keyword(section, keyword)
1664 59060 : CALL keyword_release(keyword)
1665 :
1666 : CALL keyword_create( &
1667 : keyword, __LOCATION__, &
1668 : name="KPOINT_WEIGHTS_W", &
1669 : description="For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
1670 : "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
1671 : "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
1672 : "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
1673 : usage="KPOINT_WEIGHTS_W AUTO", &
1674 : enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), &
1675 : enum_i_vals=(/kp_weights_W_tailored, kp_weights_W_auto, kp_weights_W_uniform/), &
1676 : enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// &
1677 : "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
1678 : "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
1679 : "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
1680 : "weights for correlation self-energy).", &
1681 : "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
1682 59060 : default_i_val=kp_weights_W_uniform)
1683 59060 : CALL section_add_keyword(section, keyword)
1684 59060 : CALL keyword_release(keyword)
1685 :
1686 : CALL keyword_create( &
1687 : keyword, __LOCATION__, &
1688 : name="EXPONENT_TAILORED_WEIGHTS", &
1689 : description="Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
1690 : "TAILORED' is chosen.", &
1691 : usage="EXPONENT_TAILORED_WEIGHTS -2", &
1692 59060 : default_r_val=-2.0_dp)
1693 59060 : CALL section_add_keyword(section, keyword)
1694 59060 : CALL keyword_release(keyword)
1695 :
1696 : CALL keyword_create( &
1697 : keyword, __LOCATION__, &
1698 : name="REGULARIZATION_RI", &
1699 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
1700 : "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
1701 : "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
1702 : usage="REGULARIZATION_RI 1.0E-4", &
1703 59060 : default_r_val=0.0_dp)
1704 59060 : CALL section_add_keyword(section, keyword)
1705 59060 : CALL keyword_release(keyword)
1706 :
1707 : CALL keyword_create( &
1708 : keyword, __LOCATION__, &
1709 : name="EPS_EIGVAL_S", &
1710 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1711 : "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
1712 : usage="EPS_EIGVAL_S 1.0E-3", &
1713 59060 : default_r_val=0.0_dp)
1714 59060 : CALL section_add_keyword(section, keyword)
1715 59060 : CALL keyword_release(keyword)
1716 :
1717 : CALL keyword_create( &
1718 : keyword, __LOCATION__, &
1719 : name="EPS_EIGVAL_S_GAMMA", &
1720 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1721 : "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
1722 : usage="EPS_EIGVAL_S 1.0E-3", &
1723 59060 : default_r_val=0.0_dp)
1724 59060 : CALL section_add_keyword(section, keyword)
1725 59060 : CALL keyword_release(keyword)
1726 :
1727 : CALL keyword_create( &
1728 : keyword, __LOCATION__, &
1729 : name="MAKE_CHI_POS_DEFINITE", &
1730 : description="If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
1731 : "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
1732 : "Cholesky decomposition of epsilon(iw,k) fails.", &
1733 : usage="MAKE_CHI_POS_DEFINITE", &
1734 : default_l_val=.TRUE., &
1735 59060 : lone_keyword_l_val=.TRUE.)
1736 59060 : CALL section_add_keyword(section, keyword)
1737 59060 : CALL keyword_release(keyword)
1738 :
1739 : CALL keyword_create( &
1740 : keyword, __LOCATION__, &
1741 : name="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1742 : description="If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
1743 : "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
1744 : "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
1745 : "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
1746 : usage="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1747 : default_l_val=.FALSE., &
1748 59060 : lone_keyword_l_val=.TRUE.)
1749 59060 : CALL section_add_keyword(section, keyword)
1750 59060 : CALL keyword_release(keyword)
1751 :
1752 : CALL keyword_create( &
1753 : keyword, __LOCATION__, &
1754 : name="DO_EXTRAPOLATE_KPOINTS", &
1755 : description="If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
1756 : "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
1757 : "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
1758 : usage="DO_EXTRAPOLATE_KPOINTS FALSE", &
1759 : default_l_val=.TRUE., &
1760 59060 : lone_keyword_l_val=.TRUE.)
1761 59060 : CALL section_add_keyword(section, keyword)
1762 59060 : CALL keyword_release(keyword)
1763 :
1764 : CALL keyword_create( &
1765 : keyword, __LOCATION__, &
1766 : name="TRUNC_COULOMB_RI_X", &
1767 : description="If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
1768 : "periodic GW.", &
1769 : usage="TRUNC_COULOMB_RI_X", &
1770 : default_l_val=.TRUE., &
1771 59060 : lone_keyword_l_val=.TRUE.)
1772 59060 : CALL section_add_keyword(section, keyword)
1773 59060 : CALL keyword_release(keyword)
1774 :
1775 : CALL keyword_create( &
1776 : keyword, __LOCATION__, &
1777 : name="REL_CUTOFF_TRUNC_COULOMB_RI_X", &
1778 : description="Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
1779 : "good choice; still needs to be evaluated for RI schemes. ", &
1780 : usage="REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
1781 59060 : default_r_val=0.5_dp)
1782 59060 : CALL section_add_keyword(section, keyword)
1783 59060 : CALL keyword_release(keyword)
1784 :
1785 : CALL keyword_create( &
1786 : keyword, __LOCATION__, &
1787 : name="KEEP_QUADRATURE", &
1788 : variants=s2a("KEEP_WEIGHTS", "KEEP_QUAD", "KEEP_WEIGHT"), &
1789 : description="Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
1790 : "the run. Allows to have consistent force evaluations.", &
1791 : usage="KEEP_QUADRATURE", &
1792 : default_l_val=.TRUE., &
1793 59060 : lone_keyword_l_val=.TRUE.)
1794 59060 : CALL section_add_keyword(section, keyword)
1795 59060 : CALL keyword_release(keyword)
1796 :
1797 : CALL keyword_create( &
1798 : keyword, __LOCATION__, &
1799 : name="K_MESH_G_FACTOR", &
1800 : description="The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
1801 : "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
1802 : "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
1803 : "non-periodic).", &
1804 59060 : default_i_val=1)
1805 59060 : CALL section_add_keyword(section, keyword)
1806 59060 : CALL keyword_release(keyword)
1807 :
1808 : CALL keyword_create( &
1809 : keyword, __LOCATION__, &
1810 : name="MIN_BLOCK_SIZE", &
1811 : description="Minimum tensor block size. Adjusting this value may have minor effect on "// &
1812 : "performance but default should be good enough.", &
1813 59060 : default_i_val=5)
1814 59060 : CALL section_add_keyword(section, keyword)
1815 59060 : CALL keyword_release(keyword)
1816 :
1817 : CALL keyword_create( &
1818 : keyword, __LOCATION__, &
1819 : name="MIN_BLOCK_SIZE_MO", &
1820 : description="Tensor block size for MOs. Only relevant for GW calculations. "// &
1821 : "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
1822 : "set this parameter to a smaller number if GW runs out of memory. "// &
1823 : "Otherwise the default should not be changed.", &
1824 59060 : default_i_val=64)
1825 59060 : CALL section_add_keyword(section, keyword)
1826 59060 : CALL keyword_release(keyword)
1827 :
1828 59060 : NULLIFY (subsection)
1829 59060 : CALL create_low_scaling_cphf(subsection)
1830 59060 : CALL section_add_subsection(section, subsection)
1831 59060 : CALL section_release(subsection)
1832 :
1833 59060 : END SUBROUTINE
1834 :
1835 : ! **************************************************************************************************
1836 : !> \brief ...
1837 : !> \param section ...
1838 : ! **************************************************************************************************
1839 59060 : SUBROUTINE create_wfc_gpw(section)
1840 : TYPE(section_type), POINTER :: section
1841 :
1842 : TYPE(keyword_type), POINTER :: keyword
1843 :
1844 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1845 : CALL section_create(section, __LOCATION__, name="WFC_GPW", &
1846 : description="Parameters for the GPW approach in Wavefunction-based Correlation methods", &
1847 59060 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1848 :
1849 59060 : NULLIFY (keyword)
1850 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
1851 : description="Determines a threshold for the GPW based integration", &
1852 : usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
1853 59060 : default_r_val=1.0E-8_dp)
1854 59060 : CALL section_add_keyword(section, keyword)
1855 59060 : CALL keyword_release(keyword)
1856 :
1857 : CALL keyword_create( &
1858 : keyword, __LOCATION__, name="EPS_FILTER", &
1859 : description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
1860 : "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
1861 : usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1862 59060 : default_r_val=1.0E-9_dp)
1863 59060 : CALL section_add_keyword(section, keyword)
1864 59060 : CALL keyword_release(keyword)
1865 :
1866 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
1867 : description="The cutoff of the finest grid level in the MP2 gpw integration.", &
1868 : usage="CUTOFF 300", type_of_var=real_t, &
1869 59060 : default_r_val=300.0_dp)
1870 59060 : CALL section_add_keyword(section, keyword)
1871 59060 : CALL keyword_release(keyword)
1872 :
1873 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1874 : variants=(/"RELATIVE_CUTOFF"/), &
1875 : description="Determines the grid at which a Gaussian is mapped.", &
1876 : usage="REL_CUTOFF 50", type_of_var=real_t, &
1877 118120 : default_r_val=50.0_dp)
1878 59060 : CALL section_add_keyword(section, keyword)
1879 59060 : CALL keyword_release(keyword)
1880 :
1881 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
1882 : variants=(/"IOLEVEL"/), &
1883 : description="How much output is written by the individual groups.", &
1884 : usage="PRINT_LEVEL HIGH", &
1885 : default_i_val=silent_print_level, enum_c_vals= &
1886 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
1887 : enum_desc=s2a("Almost no output", &
1888 : "Little output", "Quite some output", "Lots of output", &
1889 : "Everything is written out, useful for debugging purposes only"), &
1890 : enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
1891 118120 : high_print_level, debug_print_level/))
1892 59060 : CALL section_add_keyword(section, keyword)
1893 59060 : CALL keyword_release(keyword)
1894 :
1895 : CALL keyword_create( &
1896 : keyword, __LOCATION__, name="EPS_PGF_ORB_S", &
1897 : description="Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
1898 : "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
1899 : usage="EPS_PGF_ORB_S 1.0E-10 ", type_of_var=real_t, &
1900 59060 : default_r_val=1.0E-10_dp)
1901 59060 : CALL section_add_keyword(section, keyword)
1902 59060 : CALL keyword_release(keyword)
1903 :
1904 59060 : END SUBROUTINE create_wfc_gpw
1905 :
1906 : ! **************************************************************************************************
1907 : !> \brief ...
1908 : !> \param section ...
1909 : ! **************************************************************************************************
1910 59060 : SUBROUTINE create_cphf(section)
1911 : TYPE(section_type), POINTER :: section
1912 :
1913 : TYPE(keyword_type), POINTER :: keyword
1914 :
1915 59060 : CPASSERT(.NOT. ASSOCIATED(section))
1916 : CALL section_create( &
1917 : section, __LOCATION__, name="CPHF", &
1918 : description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
1919 : n_keywords=2, n_subsections=0, repeats=.FALSE., &
1920 118120 : citations=(/DelBen2013/))
1921 :
1922 59060 : NULLIFY (keyword)
1923 :
1924 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1925 : variants=(/"MAX_NUM_ITER"/), &
1926 : description="Maximum number of iterations allowed for the solution of the Z-vector equations.", &
1927 : usage="MAX_ITER 50", &
1928 118120 : default_i_val=30)
1929 59060 : CALL section_add_keyword(section, keyword)
1930 59060 : CALL keyword_release(keyword)
1931 :
1932 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
1933 : description="Restart iteration every given number of steps.", &
1934 : usage="RESTART_EVERY 5", &
1935 59060 : default_i_val=5)
1936 59060 : CALL section_add_keyword(section, keyword)
1937 59060 : CALL keyword_release(keyword)
1938 :
1939 : CALL keyword_create(keyword, __LOCATION__, name="SOLVER_METHOD", &
1940 : description="Chose solver of the z-vector equations.", &
1941 : usage="SOLVER_METHOD POPLE", enum_c_vals= &
1942 : s2a("POPLE", "CG", "RICHARDSON", "SD"), &
1943 : enum_desc=s2a("Pople's method (Default).", &
1944 : "Conjugated gradient method (equivalent to Pople).", &
1945 : "Richardson iteration", &
1946 : "Steepest Descent iteration"), &
1947 : enum_i_vals=(/z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd/), &
1948 59060 : default_i_val=z_solver_pople)
1949 59060 : CALL section_add_keyword(section, keyword)
1950 59060 : CALL keyword_release(keyword)
1951 :
1952 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
1953 : description="Convergence threshold for the solution of the Z-vector equations. "// &
1954 : "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
1955 : "convergence is achieved when |Ax-b|<=EPS_CONV.", &
1956 : usage="EPS_CONV 1.0E-6", type_of_var=real_t, &
1957 59060 : default_r_val=1.0E-4_dp)
1958 59060 : CALL section_add_keyword(section, keyword)
1959 59060 : CALL keyword_release(keyword)
1960 :
1961 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_STEP_SIZE", &
1962 : description="Scaling factor of each step.", &
1963 : usage="SCALE_STEP_SIZE 1.0", &
1964 59060 : default_r_val=1.0_dp)
1965 59060 : CALL section_add_keyword(section, keyword)
1966 59060 : CALL keyword_release(keyword)
1967 :
1968 : CALL keyword_create(keyword, __LOCATION__, name="ENFORCE_DECREASE", &
1969 : description="Restarts if residual does not decrease.", &
1970 : usage="ENFORCE_DECREASE T", &
1971 : lone_keyword_l_val=.TRUE., &
1972 59060 : default_l_val=.FALSE.)
1973 59060 : CALL section_add_keyword(section, keyword)
1974 59060 : CALL keyword_release(keyword)
1975 :
1976 : CALL keyword_create(keyword, __LOCATION__, name="DO_POLAK_RIBIERE", &
1977 : description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
1978 : "Reeves update. Improves the convergence with modified step sizes. "// &
1979 : "Ignored with other methods than CG.", &
1980 : usage="ENFORCE_DECREASE T", &
1981 : lone_keyword_l_val=.TRUE., &
1982 59060 : default_l_val=.FALSE.)
1983 59060 : CALL section_add_keyword(section, keyword)
1984 59060 : CALL keyword_release(keyword)
1985 :
1986 : CALL keyword_create(keyword, __LOCATION__, name="RECALC_RESIDUAL", &
1987 : description="Recalculates residual in every step.", &
1988 : usage="RECALC_RESIDUAL T", &
1989 : lone_keyword_l_val=.TRUE., &
1990 59060 : default_l_val=.FALSE.)
1991 59060 : CALL section_add_keyword(section, keyword)
1992 59060 : CALL keyword_release(keyword)
1993 :
1994 59060 : END SUBROUTINE create_cphf
1995 :
1996 : ! **************************************************************************************************
1997 : !> \brief ...
1998 : !> \param section ...
1999 : ! **************************************************************************************************
2000 59060 : SUBROUTINE create_low_scaling_cphf(section)
2001 : TYPE(section_type), POINTER :: section
2002 :
2003 : TYPE(keyword_type), POINTER :: keyword
2004 :
2005 59060 : NULLIFY (keyword)
2006 :
2007 59060 : CPASSERT(.NOT. ASSOCIATED(section))
2008 : CALL section_create(section, __LOCATION__, name="CPHF", &
2009 : description="Parameters influencing the solution of the Z-vector equations "// &
2010 : "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
2011 59060 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2012 :
2013 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
2014 : description="Target accuracy for Z-vector euation solution.", &
2015 59060 : usage="EPS 1.e-6", default_r_val=1.e-6_dp)
2016 59060 : CALL section_add_keyword(section, keyword)
2017 59060 : CALL keyword_release(keyword)
2018 :
2019 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
2020 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
2021 59060 : usage="MAX_ITER 200", default_i_val=50)
2022 59060 : CALL section_add_keyword(section, keyword)
2023 59060 : CALL keyword_release(keyword)
2024 :
2025 : CALL keyword_create( &
2026 : keyword, __LOCATION__, name="PRECONDITIONER", &
2027 : description="Type of preconditioner to be used with all minimization schemes. "// &
2028 : "They differ in effectiveness, cost of construction, cost of application. "// &
2029 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
2030 : usage="PRECONDITIONER FULL_ALL", &
2031 : default_i_val=ot_precond_full_all, &
2032 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
2033 : "NONE"), &
2034 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
2035 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
2036 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
2037 : "make_preconditioner would dominate the total computational cost.", &
2038 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
2039 : "but cheaper to construct, "// &
2040 : "might be somewhat less robust. Recommended for large systems.", &
2041 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
2042 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
2043 : "use for very large systems.", &
2044 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
2045 : "skip preconditioning"), &
2046 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
2047 59060 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
2048 59060 : CALL section_add_keyword(section, keyword)
2049 59060 : CALL keyword_release(keyword)
2050 :
2051 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
2052 : description="Energy gap estimate [a.u.] for preconditioning", &
2053 : usage="ENERGY_GAP 0.1", &
2054 59060 : default_r_val=0.2_dp)
2055 59060 : CALL section_add_keyword(section, keyword)
2056 59060 : CALL keyword_release(keyword)
2057 :
2058 59060 : END SUBROUTINE create_low_scaling_cphf
2059 :
2060 : ! **************************************************************************************************
2061 : !> \brief ...
2062 : !> \param section ...
2063 : ! **************************************************************************************************
2064 59060 : SUBROUTINE create_mp2_potential(section)
2065 : TYPE(section_type), POINTER :: section
2066 :
2067 : TYPE(keyword_type), POINTER :: keyword
2068 :
2069 59060 : CPASSERT(.NOT. ASSOCIATED(section))
2070 : CALL section_create(section, __LOCATION__, name="INTERACTION_POTENTIAL", &
2071 : description="Parameters the interaction potential in computing the biel integrals", &
2072 59060 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
2073 :
2074 59060 : NULLIFY (keyword)
2075 : CALL keyword_create( &
2076 : keyword, __LOCATION__, &
2077 : name="POTENTIAL_TYPE", &
2078 : description="Which interaction potential should be used "// &
2079 : "(Coulomb, TShPSC operator).", &
2080 : usage="POTENTIAL_TYPE TSHPSC", &
2081 : enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), &
2082 : enum_i_vals=(/do_potential_coulomb, &
2083 : do_potential_TShPSC, &
2084 : do_potential_long, &
2085 : do_potential_short, &
2086 : do_potential_truncated, &
2087 : do_potential_mix_cl, &
2088 : do_potential_id/), &
2089 : enum_desc=s2a("Coulomb potential: 1/r", &
2090 : "| Range | TShPSC |"//newline// &
2091 : "| ----- | ------ |"//newline// &
2092 : "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//newline// &
2093 : "| $ R_c < x \leq nR_c $ | "// &
2094 : "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
2095 : "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
2096 : "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
2097 : "(4th order polynomial) | "//newline// &
2098 : "| $ x > nR_c $ | $ 0 $ | "//newline, &
2099 : "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
2100 : "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
2101 : "Truncated Coulomb potential", &
2102 : "Mixed Coulomb/Longrange Coulomb potential", &
2103 : "Delta potential"), &
2104 59060 : default_i_val=do_potential_coulomb)
2105 59060 : CALL section_add_keyword(section, keyword)
2106 59060 : CALL keyword_release(keyword)
2107 :
2108 : CALL keyword_create(keyword, __LOCATION__, name="TRUNCATION_RADIUS", &
2109 : variants=(/"CUTOFF_RADIUS"/), &
2110 : description="Determines truncation radius for the truncated potentials. "// &
2111 : "Only valid when doing truncated calculations", &
2112 : usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, &
2113 : default_r_val=10.0_dp, &
2114 118120 : unit_str="angstrom")
2115 59060 : CALL section_add_keyword(section, keyword)
2116 59060 : CALL keyword_release(keyword)
2117 :
2118 : CALL keyword_create( &
2119 : keyword, __LOCATION__, &
2120 : name="POTENTIAL_DATA", &
2121 : variants=s2a("TShPSC_DATA", "T_C_G_DATA"), &
2122 : description="Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2123 : "evaluation of the evaluation of the truncated potentials", &
2124 : usage="TShPSC_DATA t_sh_p_s_c.dat", &
2125 59060 : default_c_val="t_sh_p_s_c.dat")
2126 59060 : CALL section_add_keyword(section, keyword)
2127 59060 : CALL keyword_release(keyword)
2128 :
2129 : CALL keyword_create( &
2130 : keyword, __LOCATION__, &
2131 : name="OMEGA", &
2132 : description="Range separation parameter for the longrange or shortrange potential. "// &
2133 : "Only valid when longrange or shortrange potential is requested.", &
2134 : usage="OMEGA 0.5", type_of_var=real_t, &
2135 59060 : default_r_val=0.5_dp)
2136 59060 : CALL section_add_keyword(section, keyword)
2137 59060 : CALL keyword_release(keyword)
2138 :
2139 : CALL keyword_create( &
2140 : keyword, __LOCATION__, &
2141 : name="SCALE_COULOMB", &
2142 : description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2143 : "Only valid when mixed potential is requested.", &
2144 : usage="OMEGA 0.5", type_of_var=real_t, &
2145 59060 : default_r_val=1.0_dp)
2146 59060 : CALL section_add_keyword(section, keyword)
2147 59060 : CALL keyword_release(keyword)
2148 :
2149 : CALL keyword_create( &
2150 : keyword, __LOCATION__, &
2151 : name="SCALE_LONGRANGE", &
2152 : description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2153 : "Only valid when mixed potential is requested.", &
2154 : usage="OMEGA 0.5", type_of_var=real_t, &
2155 59060 : default_r_val=1.0_dp)
2156 59060 : CALL section_add_keyword(section, keyword)
2157 59060 : CALL keyword_release(keyword)
2158 :
2159 59060 : END SUBROUTINE create_mp2_potential
2160 :
2161 : ! **************************************************************************************************
2162 : !> \brief ...
2163 : !> \param section ...
2164 : ! **************************************************************************************************
2165 59060 : SUBROUTINE create_ri_section(section)
2166 : TYPE(section_type), POINTER :: section
2167 :
2168 : TYPE(keyword_type), POINTER :: keyword
2169 : TYPE(section_type), POINTER :: subsection
2170 :
2171 59060 : CPASSERT(.NOT. ASSOCIATED(section))
2172 : CALL section_create(section, __LOCATION__, name="RI", &
2173 : description="Parameters influencing resolution of the identity (RI) that is "// &
2174 : "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2175 59060 : n_keywords=6, n_subsections=2, repeats=.FALSE.)
2176 :
2177 59060 : NULLIFY (subsection)
2178 59060 : CALL create_RI_metric_section(subsection)
2179 59060 : CALL section_add_subsection(section, subsection)
2180 59060 : CALL section_release(subsection)
2181 :
2182 59060 : CALL create_opt_ri_basis(subsection)
2183 59060 : CALL section_add_subsection(section, subsection)
2184 59060 : CALL section_release(subsection)
2185 :
2186 59060 : NULLIFY (keyword)
2187 : CALL keyword_create( &
2188 : keyword, __LOCATION__, &
2189 : name="ROW_BLOCK", &
2190 : variants=(/"ROW_BLOCK_SIZE"/), &
2191 : description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2192 : "Default is (ROW_BLOCK=-1) is automatic. "// &
2193 : "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2194 : usage="ROW_BLOCK 512", &
2195 118120 : default_i_val=-1)
2196 59060 : CALL section_add_keyword(section, keyword)
2197 59060 : CALL keyword_release(keyword)
2198 :
2199 : CALL keyword_create( &
2200 : keyword, __LOCATION__, &
2201 : name="COL_BLOCK", &
2202 : variants=(/"COL_BLOCK_SIZE"/), &
2203 : description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2204 : "Default is (COL_BLOCK=-1) is automatic. "// &
2205 : "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2206 : usage="COL_BLOCK 512", &
2207 118120 : default_i_val=-1)
2208 59060 : CALL section_add_keyword(section, keyword)
2209 59060 : CALL keyword_release(keyword)
2210 :
2211 : CALL keyword_create( &
2212 : keyword, __LOCATION__, &
2213 : name="CALC_COND_NUM", &
2214 : variants=(/"CALC_CONDITION_NUMBER"/), &
2215 : description="Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2216 : usage="CALC_COND_NUM", &
2217 : default_l_val=.FALSE., &
2218 118120 : lone_keyword_l_val=.TRUE.)
2219 59060 : CALL section_add_keyword(section, keyword)
2220 59060 : CALL keyword_release(keyword)
2221 :
2222 : CALL keyword_create(keyword, __LOCATION__, name="DO_SVD", &
2223 : description="Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2224 : "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2225 : "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2226 : "potential is employed.", &
2227 : usage="DO_SVD .TRUE.", &
2228 59060 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2229 59060 : CALL section_add_keyword(section, keyword)
2230 59060 : CALL keyword_release(keyword)
2231 :
2232 : CALL keyword_create(keyword, __LOCATION__, name="ERI_BLKSIZE", &
2233 : description="block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2234 : "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2235 : usage="ERI_BLKSIZE", &
2236 : n_var=2, &
2237 59060 : default_i_vals=(/4, 16/))
2238 59060 : CALL section_add_keyword(section, keyword)
2239 59060 : CALL keyword_release(keyword)
2240 :
2241 59060 : END SUBROUTINE create_ri_section
2242 :
2243 : ! **************************************************************************************************
2244 : !> \brief ...
2245 : !> \param section ...
2246 : ! **************************************************************************************************
2247 59060 : SUBROUTINE create_integrals_section(section)
2248 : TYPE(section_type), POINTER :: section
2249 :
2250 : TYPE(keyword_type), POINTER :: keyword
2251 : TYPE(section_type), POINTER :: subsection
2252 :
2253 59060 : CPASSERT(.NOT. ASSOCIATED(section))
2254 : CALL section_create(section, __LOCATION__, name="INTEGRALS", &
2255 : description="Parameters controlling how to compute integrals that are needed "// &
2256 : "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2257 59060 : n_keywords=2, n_subsections=3, repeats=.FALSE.)
2258 :
2259 59060 : NULLIFY (subsection)
2260 59060 : CALL create_eri_mme_section(subsection)
2261 59060 : CALL section_add_subsection(section, subsection)
2262 59060 : CALL section_release(subsection)
2263 :
2264 59060 : CALL create_wfc_gpw(subsection)
2265 59060 : CALL section_add_subsection(section, subsection)
2266 59060 : CALL section_release(subsection)
2267 :
2268 59060 : CALL create_mp2_potential(subsection)
2269 59060 : CALL section_add_subsection(section, subsection)
2270 59060 : CALL section_release(subsection)
2271 :
2272 59060 : NULLIFY (keyword)
2273 : CALL keyword_create(keyword, __LOCATION__, name="ERI_METHOD", &
2274 : description="Method for calculating periodic electron repulsion integrals "// &
2275 : "(MME method is faster but experimental, forces not yet implemented). "// &
2276 : "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2277 : usage="ERI_METHOD MME", &
2278 : enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), &
2279 : enum_i_vals=(/eri_default, do_eri_gpw, do_eri_mme, do_eri_os/), &
2280 : enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2281 : "for MP2 and RI-MP2: GPW in any case).", &
2282 : "Uses Gaussian Plane Wave method [DelBen2013].", &
2283 : "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2284 : "systems with orthorhombic cells).", &
2285 : "Use analytical Obara-Saika method."), &
2286 59060 : default_i_val=eri_default)
2287 59060 : CALL section_add_keyword(section, keyword)
2288 59060 : CALL keyword_release(keyword)
2289 :
2290 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2291 : description="Size of sum range L. ", &
2292 : usage="SIZE_LATTICE_SUM 10", &
2293 59060 : default_i_val=5)
2294 59060 : CALL section_add_keyword(section, keyword)
2295 59060 : CALL keyword_release(keyword)
2296 :
2297 59060 : END SUBROUTINE create_integrals_section
2298 :
2299 : ! **************************************************************************************************
2300 : !> \brief ...
2301 : !> \param section ...
2302 : ! **************************************************************************************************
2303 59060 : SUBROUTINE create_RI_metric_section(section)
2304 : TYPE(section_type), POINTER :: section
2305 :
2306 : TYPE(keyword_type), POINTER :: keyword
2307 :
2308 59060 : CPASSERT(.NOT. ASSOCIATED(section))
2309 : CALL section_create(section, __LOCATION__, name="RI_METRIC", &
2310 : description="Sets up RI metric", &
2311 59060 : repeats=.FALSE.)
2312 :
2313 59060 : NULLIFY (keyword)
2314 : CALL keyword_create( &
2315 : keyword, __LOCATION__, &
2316 : name="POTENTIAL_TYPE", &
2317 : description="Decides which operator/metric is used for resolution of the identity (RI).", &
2318 : usage="POTENTIAL_TYPE DEFAULT", &
2319 : enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), &
2320 : enum_i_vals=(/ri_default, do_potential_coulomb, do_potential_id, do_potential_long, &
2321 : do_potential_short, do_potential_truncated/), &
2322 : enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2323 : "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2324 : "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2325 : "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2326 : "Overlap metric: delta(r).", &
2327 : "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2328 : "Shortrange metric: erfc(omega*r)/r", &
2329 : "Truncated Coulomb metric: if (r < R_c) 1/r else 0. More "// &
2330 : "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2331 59060 : default_i_val=ri_default)
2332 59060 : CALL section_add_keyword(section, keyword)
2333 59060 : CALL keyword_release(keyword)
2334 :
2335 59060 : NULLIFY (keyword)
2336 : CALL keyword_create( &
2337 : keyword, __LOCATION__, &
2338 : name="OMEGA", &
2339 : description="The range parameter for the short/long range operator (in 1/a0).", &
2340 : usage="OMEGA 0.5", &
2341 59060 : default_r_val=0.0_dp)
2342 59060 : CALL section_add_keyword(section, keyword)
2343 59060 : CALL keyword_release(keyword)
2344 :
2345 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
2346 : description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2347 : usage="CUTOFF_RADIUS 3.0", default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2348 59060 : type_of_var=real_t, unit_str="angstrom")
2349 59060 : CALL section_add_keyword(section, keyword)
2350 59060 : CALL keyword_release(keyword)
2351 :
2352 : CALL keyword_create( &
2353 : keyword, __LOCATION__, &
2354 : name="T_C_G_DATA", &
2355 : description="Location of the file t_c_g.dat that contains the data for the "// &
2356 : "evaluation of the truncated gamma function ", &
2357 59060 : default_c_val="t_c_g.dat")
2358 59060 : CALL section_add_keyword(section, keyword)
2359 59060 : CALL keyword_release(keyword)
2360 :
2361 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RANGE", &
2362 : description="The threshold to determine the effective range of the short range "// &
2363 : "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2364 : default_r_val=1.0E-08_dp, &
2365 59060 : repeats=.FALSE.)
2366 59060 : CALL section_add_keyword(section, keyword)
2367 59060 : CALL keyword_release(keyword)
2368 :
2369 59060 : END SUBROUTINE create_RI_metric_section
2370 :
2371 : END MODULE input_cp2k_mp2
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