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 : sigma_none, sigma_PBE0_S1, sigma_PBE0_S2, sigma_PBE_S1, sigma_PBE_S2
42 : USE input_cp2k_hfx, ONLY: create_hfx_section
43 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
44 : USE input_keyword_types, ONLY: keyword_create, &
45 : keyword_release, &
46 : keyword_type
47 : USE input_section_types, ONLY: section_add_keyword, &
48 : section_add_subsection, &
49 : section_create, &
50 : section_release, &
51 : section_type
52 :
53 : USE input_val_types, ONLY: char_t, &
54 : integer_t, &
55 : logical_t, &
56 : real_t
57 : USE kinds, ONLY: dp
58 : USE string_utilities, ONLY: newline, &
59 : s2a
60 : #include "./base/base_uses.f90"
61 :
62 : IMPLICIT NONE
63 : PRIVATE
64 :
65 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mp2'
66 :
67 : PUBLIC :: create_mp2_section
68 :
69 : CONTAINS
70 :
71 : ! **************************************************************************************************
72 : !> \brief creates the input section for the mp2 part
73 : !> \param section the section to create
74 : !> \author MDB
75 : ! **************************************************************************************************
76 59774 : SUBROUTINE create_mp2_section(section)
77 : TYPE(section_type), POINTER :: section
78 :
79 : TYPE(keyword_type), POINTER :: keyword
80 : TYPE(section_type), POINTER :: print_key, subsection
81 :
82 59774 : CPASSERT(.NOT. ASSOCIATED(section))
83 : CALL section_create(section, __LOCATION__, name="WF_CORRELATION", &
84 : description="Sets up the wavefunction-based correlation methods as MP2, "// &
85 : "RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA). ", &
86 : n_keywords=4, n_subsections=7, repeats=.TRUE., &
87 : citations=(/DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, &
88 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Stein2022, &
89 777062 : Stein2024, Bussy2023/))
90 :
91 59774 : NULLIFY (keyword, subsection)
92 :
93 : CALL keyword_create( &
94 : keyword, __LOCATION__, &
95 : name="MEMORY", &
96 : description="Maximum allowed total memory usage during MP2 methods [MiB].", &
97 : usage="MEMORY 1500 ", &
98 59774 : default_r_val=1.024E+3_dp)
99 59774 : CALL section_add_keyword(section, keyword)
100 59774 : CALL keyword_release(keyword)
101 :
102 : CALL keyword_create( &
103 : keyword, __LOCATION__, &
104 : name="E_GAP", &
105 : description="Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). "// &
106 : "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
107 : "In this way, differences of integration grids across different runs are removed as CP2K "// &
108 : "does not include derivatives thereof.", &
109 : usage="E_GAP 0.5", &
110 59774 : default_r_val=-1.0_dp)
111 59774 : CALL section_add_keyword(section, keyword)
112 59774 : CALL keyword_release(keyword)
113 :
114 : CALL keyword_create( &
115 : keyword, __LOCATION__, &
116 : name="E_RANGE", &
117 : description="Energy range (ratio of largest and smallest) energy difference "// &
118 : "of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). "// &
119 : "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
120 : "In this way, differences of integration grids across different runs are removed as CP2K "// &
121 : "does not include derivatives thereof.", &
122 : usage="E_RANGE 10.0", &
123 59774 : default_r_val=-1.0_dp)
124 59774 : CALL section_add_keyword(section, keyword)
125 59774 : CALL keyword_release(keyword)
126 :
127 : CALL keyword_create( &
128 : keyword, __LOCATION__, &
129 : name="SCALE_S", &
130 : description="Scaling factor of the singlet energy component (opposite spin, OS) of the "// &
131 : "MP2, RI-MP2 and SOS-MP2 correlation energy. ", &
132 : usage="SCALE_S 1.0", &
133 59774 : default_r_val=1.0_dp)
134 59774 : CALL section_add_keyword(section, keyword)
135 59774 : CALL keyword_release(keyword)
136 :
137 : CALL keyword_create( &
138 : keyword, __LOCATION__, &
139 : name="SCALE_T", &
140 : description="Scaling factor of the triplet energy component (same spin, SS) of the MP2 "// &
141 : "and RI-MP2 correlation energy.", &
142 : usage="SCALE_T 1.0", &
143 59774 : default_r_val=1.0_dp)
144 59774 : CALL section_add_keyword(section, keyword)
145 59774 : CALL keyword_release(keyword)
146 :
147 : CALL keyword_create( &
148 : keyword, __LOCATION__, &
149 : name="GROUP_SIZE", &
150 : variants=(/"NUMBER_PROC"/), &
151 : description="Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// &
152 : "The group size must be a divisor of the total number of MPI ranks. "// &
153 : "A smaller group size (for example the number of MPI ranks per node) "// &
154 : "accelerates the computation of integrals but a too large group size increases communication costs. "// &
155 : "A too small group size may lead to out of memory.", &
156 : usage="GROUP_SIZE 2", &
157 119548 : default_i_val=1)
158 59774 : CALL section_add_keyword(section, keyword)
159 59774 : CALL keyword_release(keyword)
160 :
161 59774 : NULLIFY (subsection)
162 59774 : CALL create_mp2_details_section(subsection)
163 59774 : CALL section_add_subsection(section, subsection)
164 59774 : CALL section_release(subsection)
165 :
166 59774 : CALL create_ri_mp2(subsection)
167 59774 : CALL section_add_subsection(section, subsection)
168 59774 : CALL section_release(subsection)
169 :
170 59774 : CALL create_ri_rpa(subsection)
171 59774 : CALL section_add_subsection(section, subsection)
172 59774 : CALL section_release(subsection)
173 :
174 59774 : CALL create_ri_laplace(subsection)
175 59774 : CALL section_add_subsection(section, subsection)
176 59774 : CALL section_release(subsection)
177 :
178 : ! here we generate an imag. time subsection to use with RPA or Laplace-SOS-MP2
179 59774 : CALL create_low_scaling(subsection)
180 59774 : CALL section_add_subsection(section, subsection)
181 59774 : CALL section_release(subsection)
182 :
183 59774 : CALL create_ri_section(subsection)
184 59774 : CALL section_add_subsection(section, subsection)
185 59774 : CALL section_release(subsection)
186 :
187 59774 : CALL create_integrals_section(subsection)
188 59774 : CALL section_add_subsection(section, subsection)
189 59774 : CALL section_release(subsection)
190 :
191 59774 : CALL create_canonical_gradients(subsection)
192 59774 : CALL section_add_subsection(section, subsection)
193 59774 : CALL section_release(subsection)
194 :
195 59774 : NULLIFY (print_key)
196 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", &
197 : description="Controls the printing basic info about WFC methods", &
198 59774 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
199 59774 : CALL section_add_subsection(section, print_key)
200 59774 : CALL section_release(print_key)
201 :
202 59774 : END SUBROUTINE create_mp2_section
203 :
204 : ! **************************************************************************************************
205 : !> \brief ...
206 : !> \param section ...
207 : ! **************************************************************************************************
208 59774 : SUBROUTINE create_mp2_details_section(section)
209 : TYPE(section_type), POINTER :: section
210 :
211 : TYPE(keyword_type), POINTER :: keyword
212 :
213 59774 : CPASSERT(.NOT. ASSOCIATED(section))
214 : CALL section_create(section, __LOCATION__, name="MP2", &
215 : description="Parameters influencing MP2 (non-RI).", &
216 59774 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
217 :
218 59774 : NULLIFY (keyword)
219 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
220 : description="Activates MP2 calculations.", &
221 : usage="&MP2 .TRUE.", &
222 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
223 59774 : CALL section_add_keyword(section, keyword)
224 59774 : CALL keyword_release(keyword)
225 :
226 : CALL keyword_create( &
227 : keyword, __LOCATION__, &
228 : name="METHOD", &
229 : citations=(/DelBen2012, DelBen2013/), &
230 : description="Method that is used to compute the MP2 energy.", &
231 : usage="METHOD MP2_GPW", &
232 : enum_c_vals=s2a("NONE", "DIRECT_CANONICAL", "MP2_GPW"), &
233 : enum_i_vals=(/mp2_method_none, mp2_method_direct, mp2_method_gpw/), &
234 : enum_desc=s2a("Skip MP2 calculation.", &
235 : "Use the direct mp2 canonical approach.", &
236 : "Use the GPW approach to MP2."), &
237 179322 : default_i_val=mp2_method_direct)
238 59774 : CALL section_add_keyword(section, keyword)
239 59774 : CALL keyword_release(keyword)
240 :
241 : CALL keyword_create( &
242 : keyword, __LOCATION__, &
243 : name="BIG_SEND", &
244 : description="Influencing the direct canonical MP2 method: Send big "// &
245 : "messages between processes (useful for >48 processors).", &
246 : usage="BIG_SEND", &
247 : default_l_val=.TRUE., &
248 59774 : lone_keyword_l_val=.TRUE.)
249 59774 : CALL section_add_keyword(section, keyword)
250 59774 : CALL keyword_release(keyword)
251 :
252 59774 : END SUBROUTINE create_mp2_details_section
253 :
254 : ! **************************************************************************************************
255 : !> \brief ...
256 : !> \param section ...
257 : ! **************************************************************************************************
258 59774 : SUBROUTINE create_ri_mp2(section)
259 : TYPE(section_type), POINTER :: section
260 :
261 : TYPE(keyword_type), POINTER :: keyword
262 :
263 59774 : CPASSERT(.NOT. ASSOCIATED(section))
264 : CALL section_create(section, __LOCATION__, name="RI_MP2", &
265 : description="Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", &
266 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
267 119548 : citations=(/DelBen2013/))
268 :
269 59774 : NULLIFY (keyword)
270 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
271 : description="Putting the &RI_MP2 section activates RI-MP2 calculation.", &
272 : usage="&RI_MP2 .TRUE.", &
273 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
274 59774 : CALL section_add_keyword(section, keyword)
275 59774 : CALL keyword_release(keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_SIZE", &
278 : variants=(/"MESSAGE_SIZE"/), &
279 : description="Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// &
280 : "reduces communication but requires more memory. The default (-1) is automatic.", &
281 : usage="BLOCK_SIZE 2", &
282 119548 : default_i_val=-1)
283 59774 : CALL section_add_keyword(section, keyword)
284 59774 : CALL keyword_release(keyword)
285 :
286 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_INTEGRATION_GROUPS", &
287 : description="Sets the number of integration groups of the communication scheme in RI-MP2. "// &
288 : "Integrals will be replicated such that each integration group has all integrals available. "// &
289 : "Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION "// &
290 : "section. Smaller groups reduce the communication costs but increase the memory developments. "// &
291 : "If the provided value is non-positive or not a divisor of the number of subgroups, "// &
292 : "the number of integration groups is determined automatically (default).", &
293 : usage="NUMBER_INTEGRATION_GROUPS 2", &
294 59774 : default_i_val=-1)
295 59774 : CALL section_add_keyword(section, keyword)
296 59774 : CALL keyword_release(keyword)
297 :
298 : CALL keyword_create( &
299 : keyword, __LOCATION__, &
300 : name="PRINT_DGEMM_INFO", &
301 : description="Print details about all DGEMM calls.", &
302 : lone_keyword_l_val=.TRUE., &
303 59774 : default_l_val=.FALSE.)
304 59774 : CALL section_add_keyword(section, keyword)
305 59774 : CALL keyword_release(keyword)
306 :
307 59774 : END SUBROUTINE create_ri_mp2
308 :
309 : ! **************************************************************************************************
310 : !> \brief ...
311 : !> \param section ...
312 : ! **************************************************************************************************
313 59774 : SUBROUTINE create_opt_ri_basis(section)
314 : TYPE(section_type), POINTER :: section
315 :
316 : TYPE(keyword_type), POINTER :: keyword
317 :
318 59774 : CPASSERT(.NOT. ASSOCIATED(section))
319 : CALL section_create(section, __LOCATION__, name="OPT_RI_BASIS", &
320 : description="Parameters influencing the optimization of the RI MP2 basis. "// &
321 : "Only exponents of non-contracted auxiliary basis can be optimized. "// &
322 : "An initial RI auxiliary basis has to be specified.", &
323 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
324 119548 : citations=(/DelBen2013/))
325 59774 : NULLIFY (keyword)
326 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
327 : description="Putting the &OPT_RI_BASIS section activates optimization of RI basis.", &
328 : usage="&OPT_RI_BASIS .TRUE.", &
329 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
330 59774 : CALL section_add_keyword(section, keyword)
331 59774 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_I_REL", &
334 : variants=(/"DI_REL"/), &
335 : description="Target accuracy in the relative deviation of the amplitudes calculated with "// &
336 : "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", &
337 : usage="DELTA_I_REL 1.0E-6_dp", &
338 119548 : default_r_val=1.0E-6_dp)
339 59774 : CALL section_add_keyword(section, keyword)
340 59774 : CALL keyword_release(keyword)
341 :
342 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_RI", &
343 : variants=(/"DRI"/), &
344 : description="Target accuracy in the absolute difference between the RI-MP2 "// &
345 : "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", &
346 : usage="DELTA_RI 1.0E-6_dp", &
347 119548 : default_r_val=5.0E-6_dp)
348 59774 : CALL section_add_keyword(section, keyword)
349 59774 : CALL keyword_release(keyword)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DERIV", &
352 : variants=(/"EPS_NUM_DERIV"/), &
353 : description="The derivatives of the MP2 energy with respect to the "// &
354 : "exponents of the basis are calculated numerically. "// &
355 : "The change in the exponent a_i employed for the numerical evaluation "// &
356 : "is defined as h_i=EPS_DERIV*a_i.", &
357 : usage="EPS_DERIV 1.0E-3_dp", &
358 119548 : default_r_val=1.0E-3_dp)
359 59774 : CALL section_add_keyword(section, keyword)
360 59774 : CALL keyword_release(keyword)
361 :
362 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
363 : variants=(/"MAX_NUM_ITER"/), &
364 : description="Specifies the maximum number of steps in the RI basis optimization.", &
365 : usage="MAX_ITER 100", &
366 119548 : default_i_val=50)
367 59774 : CALL section_add_keyword(section, keyword)
368 59774 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, name="NUM_FUNC", &
371 : description="Specifies the number of function, for each angular momentum (s, p, d ...), "// &
372 : "employed in the automatically generated initial guess. "// &
373 : "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", &
374 : usage="NUM_FUNC {number of s func.} {number of p func.} ...", &
375 59774 : n_var=-1, default_i_vals=(/-1/), type_of_var=integer_t)
376 59774 : CALL section_add_keyword(section, keyword)
377 59774 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SIZE", &
380 : description="Specifies the size of the auxiliary basis set automatically "// &
381 : "generated as initial guess. This will be effective only if RI_AUX_BASIS_SET "// &
382 : "in the KIND section and NUM_FUNC are not specified.", &
383 : usage="BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", &
384 : enum_c_vals=s2a("MEDIUM", "LARGE", "VERY_LARGE"), &
385 : enum_i_vals=(/0, 1, 2/), &
386 59774 : default_i_val=0)
387 59774 : CALL section_add_keyword(section, keyword)
388 59774 : CALL keyword_release(keyword)
389 :
390 59774 : END SUBROUTINE create_opt_ri_basis
391 :
392 : ! **************************************************************************************************
393 : !> \brief ...
394 : !> \param section ...
395 : ! **************************************************************************************************
396 59774 : SUBROUTINE create_ri_laplace(section)
397 : TYPE(section_type), POINTER :: section
398 :
399 : TYPE(keyword_type), POINTER :: keyword
400 :
401 59774 : CPASSERT(.NOT. ASSOCIATED(section))
402 : CALL section_create(section, __LOCATION__, name="RI_SOS_MP2", &
403 : description="Parameters influencing the RI-SOS-MP2-Laplace method", &
404 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
405 119548 : citations=(/DelBen2013/))
406 :
407 59774 : NULLIFY (keyword)
408 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
409 : description="Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.", &
410 : usage="&RI_SOS_MP2 .TRUE.", &
411 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
412 59774 : CALL section_add_keyword(section, keyword)
413 59774 : CALL keyword_release(keyword)
414 :
415 : CALL keyword_create( &
416 : keyword, __LOCATION__, name="QUADRATURE_POINTS", &
417 : variants=(/"LAPLACE_NUM_QUAD_POINTS"/), &
418 : description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
419 : usage="QUADRATURE_POINTS 6", &
420 119548 : default_i_val=5)
421 59774 : CALL section_add_keyword(section, keyword)
422 59774 : CALL keyword_release(keyword)
423 :
424 : CALL keyword_create( &
425 : keyword, __LOCATION__, name="NUM_INTEG_GROUPS", &
426 : description="Number of groups for the integration in the Laplace method. Each groups processes "// &
427 : "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
428 : "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", &
429 : usage="SIZE_INTEG_GROUP 2", &
430 59774 : default_i_val=-1)
431 59774 : CALL section_add_keyword(section, keyword)
432 59774 : CALL keyword_release(keyword)
433 :
434 59774 : END SUBROUTINE create_ri_laplace
435 :
436 : ! **************************************************************************************************
437 : !> \brief ...
438 : !> \param section ...
439 : ! **************************************************************************************************
440 59774 : SUBROUTINE create_canonical_gradients(section)
441 : TYPE(section_type), POINTER :: section
442 :
443 : TYPE(keyword_type), POINTER :: keyword
444 : TYPE(section_type), POINTER :: subsection
445 :
446 59774 : CPASSERT(.NOT. ASSOCIATED(section))
447 : CALL section_create(section, __LOCATION__, name="CANONICAL_GRADIENTS", &
448 : description="Parameters influencing gradient calculations of canonical RI methods. "// &
449 : "Ignored if the IM_TIME section is set.", &
450 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
451 298870 : citations=(/DelBen2015b, Rybkin2016, Stein2022, Stein2024/))
452 :
453 59774 : NULLIFY (subsection, keyword)
454 59774 : CALL create_cphf(subsection)
455 59774 : CALL section_add_subsection(section, subsection)
456 59774 : CALL section_release(subsection)
457 :
458 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CANONICAL", &
459 : description="Threshold under which a given ij or ab pair is considered to be degenerate and "// &
460 : "its contribution to the density matrix is calculated directly. "// &
461 : "Ignored in case of energy-only calculation.", &
462 : usage="EPS_CANONICAL 1.0E-8", type_of_var=real_t, &
463 59774 : default_r_val=1.0E-7_dp)
464 59774 : CALL section_add_keyword(section, keyword)
465 59774 : CALL keyword_release(keyword)
466 :
467 : CALL keyword_create( &
468 : keyword, __LOCATION__, &
469 : name="FREE_HFX_BUFFER", &
470 : description="Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. "// &
471 : "Ignored for energy-only calculations. May fail.", &
472 : usage="FREE_HFX_BUFFER", &
473 : default_l_val=.FALSE., &
474 59774 : lone_keyword_l_val=.TRUE.)
475 59774 : CALL section_add_keyword(section, keyword)
476 59774 : CALL keyword_release(keyword)
477 :
478 : CALL keyword_create( &
479 : keyword, __LOCATION__, &
480 : name="DOT_PRODUCT_BLKSIZE", &
481 : description="Dot products for the calculation of the RPA/SOS-MP2 density matrices "// &
482 : "are calculated in batches of the size given by this keyword. Larger block sizes "// &
483 : "improve the performance but reduce the numerical accuracy. Recommended block sizes are multiples of the number of "// &
484 : "doubles per cache line (usually 8). Ignored with MP2 gradients. Set it to -1 to prevent blocking.", &
485 59774 : default_i_val=-1)
486 59774 : CALL section_add_keyword(section, keyword)
487 59774 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create( &
490 : keyword, __LOCATION__, &
491 : name="MAX_PARALLEL_COMM", &
492 : description="Sets the maximum number of parallel communication steps of the non-blocking communication scheme. "// &
493 : "The number of channels is determined from the available memory. If set to a value smaller than one, "// &
494 : "CP2K will use all memory for communication. A value of one enforces the blocking communication scheme "// &
495 : "increasing the communication costs.", &
496 59774 : default_i_val=2)
497 59774 : CALL section_add_keyword(section, keyword)
498 59774 : CALL keyword_release(keyword)
499 :
500 59774 : END SUBROUTINE create_canonical_gradients
501 :
502 : ! **************************************************************************************************
503 : !> \brief ...
504 : !> \param section ...
505 : ! **************************************************************************************************
506 59774 : SUBROUTINE create_ri_rpa(section)
507 : TYPE(section_type), POINTER :: section
508 :
509 : TYPE(keyword_type), POINTER :: keyword
510 : TYPE(section_type), POINTER :: subsection
511 :
512 59774 : CPASSERT(.NOT. ASSOCIATED(section))
513 : CALL section_create(section, __LOCATION__, name="RI_RPA", &
514 : description="Parameters influencing RI-RPA and GW.", &
515 : n_keywords=8, n_subsections=4, repeats=.FALSE., &
516 179322 : citations=(/DelBen2013, DelBen2015/))
517 :
518 59774 : NULLIFY (keyword, subsection)
519 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
520 : description="Putting the &RI_RPA section activates RI-RPA calculation.", &
521 : usage="&RI_RPA .TRUE.", &
522 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
523 59774 : CALL section_add_keyword(section, keyword)
524 59774 : CALL keyword_release(keyword)
525 :
526 : CALL keyword_create( &
527 : keyword, __LOCATION__, &
528 : name="SIGMA_FUNCTIONAL", &
529 : description="Determine parametrization for sigma-functional", &
530 : usage="SIGMA_FUNCTIONAL PBE_S2", &
531 : enum_c_vals=s2a("NONE", "PBE0_S1", "PBE0_S2", "PBE_S1", "PBE_S2"), &
532 : enum_i_vals=(/sigma_none, sigma_PBE0_S1, sigma_PBE0_S2, sigma_PBE_S1, sigma_PBE_S2/), &
533 : enum_desc=s2a("No sigma functional calculation", &
534 : "use parameters based on PBE0 with S1 set.", &
535 : "use parameters based on PBE0 with S2 set.", &
536 : "use parameters based on PBE with S1 set.", &
537 : "use parameters based on PBE with S2 set." &
538 : ), &
539 59774 : default_i_val=sigma_none)
540 59774 : CALL section_add_keyword(section, keyword)
541 59774 : CALL keyword_release(keyword)
542 :
543 : CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE_POINTS", &
544 : variants=(/"RPA_NUM_QUAD_POINTS"/), &
545 : description="Number of quadrature points for the numerical integration in the RI-RPA method.", &
546 : usage="QUADRATURE_POINTS 60", &
547 119548 : default_i_val=40)
548 59774 : CALL section_add_keyword(section, keyword)
549 59774 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="NUM_INTEG_GROUPS", &
552 : description="Number of groups for the integration in the Laplace method. Each groups processes "// &
553 : "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
554 : "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// &
555 : "The default (-1) is automatic.", &
556 : usage="SIZE_INTEG_GROUP 2", &
557 59774 : default_i_val=-1)
558 59774 : CALL section_add_keyword(section, keyword)
559 59774 : CALL keyword_release(keyword)
560 :
561 : CALL keyword_create(keyword, __LOCATION__, &
562 : name="MM_STYLE", &
563 : description="Matrix multiplication style for the Q matrix.", &
564 : usage="MM_STYLE GEMM", &
565 : enum_c_vals=s2a("GEMM", "SYRK"), &
566 : enum_i_vals=(/wfc_mm_style_gemm, wfc_mm_style_syrk/), &
567 : enum_desc=s2a("Use pdgemm: more flops, maybe faster.", &
568 : "Use pdysrk: fewer flops, maybe slower."), &
569 59774 : default_i_val=wfc_mm_style_gemm)
570 59774 : CALL section_add_keyword(section, keyword)
571 59774 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create( &
574 : keyword, __LOCATION__, &
575 : name="MINIMAX_QUADRATURE", &
576 : variants=(/"MINIMAX"/), &
577 : description="Use the Minimax quadrature scheme for performing the numerical integration. "// &
578 : "Maximum number of quadrature point limited to 20.", &
579 : usage="MINIMAX_QUADRATURE", &
580 : default_l_val=.FALSE., &
581 119548 : lone_keyword_l_val=.TRUE.)
582 59774 : CALL section_add_keyword(section, keyword)
583 59774 : CALL keyword_release(keyword)
584 :
585 : CALL keyword_create( &
586 : keyword, __LOCATION__, &
587 : name="RSE", &
588 : variants=(/"SE"/), &
589 : description="Decide whether to add singles correction.", &
590 : usage="RSE", &
591 : default_l_val=.FALSE., &
592 119548 : lone_keyword_l_val=.TRUE.)
593 59774 : CALL section_add_keyword(section, keyword)
594 59774 : CALL keyword_release(keyword)
595 :
596 : CALL keyword_create( &
597 : keyword, __LOCATION__, &
598 : name="ADMM", &
599 : description="Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. "// &
600 : "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
601 : "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
602 : "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. "// &
603 : "If it is a GW bandgap calculations, RI_SIGMA_X can also be used. ", &
604 : usage="ADMM", &
605 : default_l_val=.FALSE., &
606 59774 : lone_keyword_l_val=.TRUE.)
607 59774 : CALL section_add_keyword(section, keyword)
608 59774 : CALL keyword_release(keyword)
609 :
610 : CALL keyword_create( &
611 : keyword, __LOCATION__, &
612 : name="SCALE_RPA", &
613 : description="Scales RPA energy contributions (RPA, exchange correction).", &
614 : usage="SCALE_RPA 1.0", &
615 59774 : default_r_val=1.0_dp)
616 59774 : CALL section_add_keyword(section, keyword)
617 59774 : CALL keyword_release(keyword)
618 :
619 : CALL keyword_create( &
620 : keyword, __LOCATION__, &
621 : name="PRINT_DGEMM_INFO", &
622 : description="Print details about all DGEMM calls.", &
623 : lone_keyword_l_val=.TRUE., &
624 59774 : default_l_val=.FALSE.)
625 59774 : CALL section_add_keyword(section, keyword)
626 59774 : CALL keyword_release(keyword)
627 :
628 : ! here we generate a hfx subsection to use in the case EXX has to be computed after RPA
629 59774 : CALL create_hfx_section(subsection)
630 59774 : CALL section_add_subsection(section, subsection)
631 59774 : CALL section_release(subsection)
632 :
633 : ! here we generate a G0W0 subsection to use if G0W0 is desired
634 59774 : CALL create_ri_g0w0(subsection)
635 59774 : CALL section_add_subsection(section, subsection)
636 59774 : CALL section_release(subsection)
637 :
638 : ! here we the RPA exchange section
639 59774 : CALL create_rpa_exchange(subsection)
640 59774 : CALL section_add_subsection(section, subsection)
641 59774 : CALL section_release(subsection)
642 :
643 59774 : END SUBROUTINE create_ri_rpa
644 :
645 : ! **************************************************************************************************
646 : !> \brief ...
647 : !> \param section ...
648 : ! **************************************************************************************************
649 59774 : SUBROUTINE create_rpa_exchange(section)
650 : TYPE(section_type), POINTER :: section
651 :
652 : TYPE(keyword_type), POINTER :: keyword
653 :
654 59774 : CPASSERT(.NOT. ASSOCIATED(section))
655 : CALL section_create(section, __LOCATION__, name="EXCHANGE_CORRECTION", &
656 : description="Parameters influencing exchange corrections to RPA. No gradients available.", &
657 59774 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
658 :
659 59774 : NULLIFY (keyword)
660 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
661 : description="Choose the kind of exchange correction.", &
662 : usage="&EXCHANGE_CORRECTION AXK", &
663 : enum_c_vals=s2a("NONE", "AXK", "SOSEX"), &
664 : enum_i_vals=(/rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex/), &
665 : enum_desc=s2a("Apply no exchange correction.", &
666 : "Apply Approximate eXchange Kernel (AXK) correction.", &
667 : "Apply Second Order Screened eXchange (SOSEX) correction."), &
668 59774 : default_i_val=rpa_exchange_none)
669 59774 : CALL section_add_keyword(section, keyword)
670 59774 : CALL keyword_release(keyword)
671 :
672 : CALL keyword_create( &
673 : keyword, __LOCATION__, &
674 : name="BLOCK_SIZE", &
675 : description="Choose the block size of the contraction step. Larger block sizes improve performance but "// &
676 : "require more memory (quadratically!, number of stored elements: $o^2\cdot N_B^2$). "// &
677 : "Nonpositive numbers turn off blocking.", &
678 : usage="BLOCK_SIZE 1", &
679 59774 : default_i_val=1)
680 59774 : CALL section_add_keyword(section, keyword)
681 59774 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create( &
684 : keyword, __LOCATION__, &
685 : name="USE_HFX_IMPLEMENTATION", &
686 : description="Use a HF-based implementation with RI_RPA%HF section. Recommended for large systems.", &
687 : usage="USE_HFX_IMPLEMENTATION T", &
688 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
689 59774 : CALL section_add_keyword(section, keyword)
690 59774 : CALL keyword_release(keyword)
691 :
692 59774 : END SUBROUTINE create_rpa_exchange
693 :
694 : ! **************************************************************************************************
695 : !> \brief ...
696 : !> \param section ...
697 : ! **************************************************************************************************
698 59774 : SUBROUTINE create_ri_g0w0(section)
699 : TYPE(section_type), POINTER :: section
700 :
701 : TYPE(keyword_type), POINTER :: keyword
702 : TYPE(section_type), POINTER :: subsection
703 :
704 59774 : CPASSERT(.NOT. ASSOCIATED(section))
705 : CALL section_create(section, __LOCATION__, name="GW", &
706 : description="Parameters influencing GW calculations on molecules, "// &
707 : "see also 'Electronic band structure from GW', "// &
708 : "https://manual.cp2k.org/trunk/methods/properties/bandstructure_gw.html.", &
709 59774 : n_keywords=24, n_subsections=1, repeats=.FALSE.)
710 :
711 59774 : NULLIFY (keyword, subsection)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
714 : description="Activates GW calculations.", &
715 : usage="&GW .TRUE.", &
716 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
717 59774 : CALL section_add_keyword(section, keyword)
718 59774 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENCY", &
721 : description="Decide the level of self-consistency of eigenvalues "// &
722 : "(= quasiparticle energies = single-electron energies) in GW. "// &
723 : "Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// &
724 : "For details which type of eigenvalue self-consistency might be good, "// &
725 : "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", &
726 : usage="GW_SELF_CONSISTENCY evGW0", &
727 : enum_c_vals=s2a("G0W0", "evGW0", "evGW"), &
728 : enum_i_vals=(/G0W0, evGW0, evGW/), &
729 : enum_desc=s2a("Use DFT eigenvalues; not update.", &
730 : "Update DFT eigenvalues in G, not in W.", &
731 : "Update DFT eigenvalues in G and W."), &
732 59774 : default_i_val=G0W0)
733 59774 : CALL section_add_keyword(section, keyword)
734 59774 : CALL keyword_release(keyword)
735 :
736 : CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_OCC", &
737 : variants=(/"CORR_OCC"/), &
738 : description="Number of occupied MOs whose energies are corrected in GW. "// &
739 : "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
740 : "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
741 : "storage of RI-G0W0 increase linearly with this number. In case you "// &
742 : "want to correct all occ. MOs, insert either a negative number or "// &
743 : "a number larger than the number of occ. MOs. Invoking CORR_MOS_OCC -2 "// &
744 : "together with a BSE cutoff, sets a sufficiently large CORR_MOS_OCC "// &
745 : "for the given BSE cutoff deduced from DFT eigenvalues.", &
746 : usage="CORR_OCC 3", &
747 119548 : default_i_val=10)
748 59774 : CALL section_add_keyword(section, keyword)
749 59774 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_VIRT", &
752 : variants=(/"CORR_VIRT"/), &
753 : description="Number of virtual MOs whose energies are corrected by GW. "// &
754 : "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
755 : "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
756 : "storage of RI-G0W0 increase linearly with this number. In case you "// &
757 : "want to correct all virt. MOs, insert either a negative number or "// &
758 : "a number larger than the number of virt. MOs. Invoking CORR_MOS_VIRT -2 "// &
759 : "together with a BSE cutoff, sets a sufficiently large CORR_MOS_VIRT "// &
760 : "for the given BSE cutoff deduced from DFT eigenvalues.", &
761 : usage="CORR_VIRT 3", &
762 119548 : default_i_val=10)
763 59774 : CALL section_add_keyword(section, keyword)
764 59774 : CALL keyword_release(keyword)
765 :
766 : CALL keyword_create(keyword, __LOCATION__, name="NUMB_POLES", &
767 : description="Number of poles for the fitting. Usually, two poles are sufficient. ", &
768 : usage="NUMB_POLES 2", &
769 59774 : default_i_val=2)
770 59774 : CALL section_add_keyword(section, keyword)
771 59774 : CALL keyword_release(keyword)
772 :
773 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA_MAX_FIT", &
774 : description="Determines fitting range for the self-energy on the imaginary axis: "// &
775 : "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
776 : "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
777 : usage="OMEGA_MAX_FIT 0.5", &
778 59774 : default_r_val=0.734996_dp)
779 59774 : CALL section_add_keyword(section, keyword)
780 59774 : CALL keyword_release(keyword)
781 :
782 : CALL keyword_create(keyword, __LOCATION__, name="CROSSING_SEARCH", &
783 : description="Determines, how the self_energy is evaluated on the real axis.", &
784 : usage="CROSSING_SEARCH Z_SHOT", &
785 : enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), &
786 : enum_i_vals=(/ri_rpa_g0w0_crossing_z_shot, &
787 : ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection/), &
788 : enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
789 : "Make a Newton-Raphson fix point iteration.", &
790 : "Make a bisection fix point iteration."), &
791 59774 : default_i_val=ri_rpa_g0w0_crossing_newton)
792 59774 : CALL section_add_keyword(section, keyword)
793 59774 : CALL keyword_release(keyword)
794 :
795 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL_OFFSET", &
796 : description="Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
797 : "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
798 : "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
799 : "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
800 : "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
801 : usage="FERMI_LEVEL_OFFSET 1.0E-2", &
802 59774 : default_r_val=2.0E-2_dp)
803 59774 : CALL section_add_keyword(section, keyword)
804 59774 : CALL keyword_release(keyword)
805 :
806 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
807 : description="If true, use Hedin's shift in G0W0, evGW and evGW0 "// &
808 : "(aka scGW0). Details see in Li et al. JCTC 18, 7570 "// &
809 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
810 : "similar GW eigenvalues as evGW0; at a lower "// &
811 : "computational cost.", &
812 : usage="HEDIN_SHIFT", &
813 : default_l_val=.FALSE., &
814 59774 : lone_keyword_l_val=.TRUE.)
815 59774 : CALL section_add_keyword(section, keyword)
816 59774 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="EV_GW_ITER", &
819 : description="Maximum number of iterations for eigenvalue "// &
820 : "self-consistency cycle. The computational effort of GW scales "// &
821 : "linearly with this number. In case of choosing "// &
822 : "GW_SELF_CONSISTENCY EVGW, the code sets EV_GW_ITER 10.", &
823 : usage="EV_GW_ITER 3", &
824 59774 : default_i_val=1)
825 59774 : CALL section_add_keyword(section, keyword)
826 59774 : CALL keyword_release(keyword)
827 :
828 : CALL keyword_create(keyword, __LOCATION__, name="SC_GW0_ITER", &
829 : description="Maximum number of iterations for GW0 "// &
830 : "self-consistency cycle. The computational effort "// &
831 : "of GW is not much affected by the number of scGW0 cycles. "// &
832 : "In case of choosing "// &
833 : "GW_SELF_CONSISTENCY EVGW0, the code sets SC_GW0_ITER 10.", &
834 : usage="SC_GW0_ITER 3", &
835 59774 : default_i_val=1)
836 59774 : CALL section_add_keyword(section, keyword)
837 59774 : CALL keyword_release(keyword)
838 :
839 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
840 : description="Target accuracy for the eigenvalue self-consistency. "// &
841 : "If the G0W0 HOMO-LUMO gap differs by less than the "// &
842 : "target accuracy during the iteration, the eigenvalue "// &
843 : "self-consistency cycle stops. Unit: Hartree.", &
844 : usage="EPS_EV_SC_ITER 0.00005", &
845 : default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), &
846 59774 : unit_str="eV")
847 :
848 59774 : CALL section_add_keyword(section, keyword)
849 59774 : CALL keyword_release(keyword)
850 :
851 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_EXX", &
852 : description="Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
853 : "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
854 : "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
855 : "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
856 : "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
857 : "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
858 : "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
859 : "rank for large systems to prevent out of memory. "// &
860 : "Such a high number of OMP threads would slow down the GW calculation "// &
861 : "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
862 : "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
863 : "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
864 : usage="PRINT_EXX TRUE", &
865 : enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), &
866 : enum_i_vals=(/gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest/), &
867 : enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
868 : "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
869 : "the writing has been successful", &
870 : "FALSE is needed if you want to do nothing here.", &
871 : "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
872 : "You have to provide an output file including the exact exchange. This file "// &
873 : "has to be named 'exx.dat'.", &
874 : "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
875 : "self-energy is computed."), &
876 59774 : default_i_val=gw_no_print_exx)
877 59774 : CALL section_add_keyword(section, keyword)
878 59774 : CALL keyword_release(keyword)
879 :
880 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_SELF_ENERGY", &
881 : description="If true, print the self-energy for all levels for real energy "// &
882 : "together with the straight line to see the quasiparticle energy as intersection. "// &
883 : "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", &
884 : usage="SELF_ENERGY", &
885 : default_l_val=.FALSE., &
886 59774 : lone_keyword_l_val=.TRUE.)
887 59774 : CALL section_add_keyword(section, keyword)
888 59774 : CALL keyword_release(keyword)
889 :
890 : CALL keyword_create(keyword, __LOCATION__, name="RI_SIGMA_X", &
891 : description="If true, the exchange self-energy is calculated approximatively with RI. "// &
892 : "If false, the Hartree-Fock implementation in CP2K is used.", &
893 : usage="RI_SIGMA_X", &
894 : default_l_val=.TRUE., &
895 59774 : lone_keyword_l_val=.TRUE.)
896 59774 : CALL section_add_keyword(section, keyword)
897 59774 : CALL keyword_release(keyword)
898 :
899 : CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST", &
900 : description="List of image charge correction from a previous calculation to be applied in G0W0 "// &
901 : "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
902 : "occupied MOs. The start corresponds to the first corrected GW level.", &
903 : usage="IC_CORR_LIST <REAL> ... <REAL>", &
904 : default_r_vals=(/-1.0_dp/), &
905 59774 : type_of_var=real_t, n_var=-1, unit_str="eV")
906 59774 : CALL section_add_keyword(section, keyword)
907 59774 : CALL keyword_release(keyword)
908 :
909 : CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST_BETA", &
910 : description="IC_CORR_LIST for beta spins in case of open shell calculation.", &
911 : usage="IC_CORR_LIST_BETA <REAL> ... <REAL>", &
912 : default_r_vals=(/-1.0_dp/), &
913 59774 : type_of_var=real_t, n_var=-1, unit_str="eV")
914 59774 : CALL section_add_keyword(section, keyword)
915 59774 : CALL keyword_release(keyword)
916 :
917 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_CORRECTION", &
918 : description="If true, the periodic correction scheme is used employing k-points. "// &
919 : "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
920 : "more accurate than the periodic correction.", &
921 : usage="PERIODIC_CORRECTION", &
922 : default_l_val=.FALSE., &
923 59774 : lone_keyword_l_val=.TRUE.)
924 59774 : CALL section_add_keyword(section, keyword)
925 59774 : CALL keyword_release(keyword)
926 :
927 : CALL keyword_create(keyword, __LOCATION__, name="IMAGE_CHARGE_MODEL", &
928 : variants=(/"IC"/), &
929 : description="If true, an image charge model is applied to mimic the renormalization of "// &
930 : "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
931 : "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
932 : "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
933 : "the normal atoms have to be used.", &
934 : usage="IC TRUE", &
935 : default_l_val=.FALSE., &
936 119548 : lone_keyword_l_val=.TRUE.)
937 59774 : CALL section_add_keyword(section, keyword)
938 59774 : CALL keyword_release(keyword)
939 :
940 : CALL keyword_create(keyword, __LOCATION__, name="ANALYTIC_CONTINUATION", &
941 : description="Defines which type of analytic continuation for the self energy is used", &
942 : usage="ANALYTIC_CONTINUATION", &
943 : enum_c_vals=s2a("TWO_POLE", "PADE"), &
944 : enum_i_vals=(/gw_two_pole_model, gw_pade_approx/), &
945 : enum_desc=s2a("Use 'two-pole' model.", &
946 : "Use Pade approximation."), &
947 59774 : default_i_val=gw_pade_approx)
948 59774 : CALL section_add_keyword(section, keyword)
949 59774 : CALL keyword_release(keyword)
950 :
951 : CALL keyword_create(keyword, __LOCATION__, name="NPARAM_PADE", &
952 : description="Number of parameters for the Pade approximation "// &
953 : "when using the latter for the analytic continuation of the "// &
954 : "self energy. 16 parameters (corresponding to 8 poles) are "// &
955 : "are recommended.", &
956 : usage="NPARAM_PADE 16", &
957 59774 : default_i_val=16)
958 59774 : CALL section_add_keyword(section, keyword)
959 59774 : CALL keyword_release(keyword)
960 :
961 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA_ONLY_SIGMA", &
962 : variants=(/"GAMMA"/), &
963 : description="If true, the correlation self-energy is only computed at the Gamma point. "// &
964 : "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
965 : usage="GAMMA TRUE", &
966 : default_l_val=.FALSE., &
967 119548 : lone_keyword_l_val=.TRUE.)
968 59774 : CALL section_add_keyword(section, keyword)
969 59774 : CALL keyword_release(keyword)
970 :
971 : CALL keyword_create(keyword, __LOCATION__, name="UPDATE_XC_ENERGY", &
972 : description="If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
973 : "is corrected using exact exchange and the RPA correlation energy.", &
974 : usage="UPDATE_XC_ENERGY", &
975 : default_l_val=.FALSE., &
976 59774 : lone_keyword_l_val=.TRUE.)
977 59774 : CALL section_add_keyword(section, keyword)
978 59774 : CALL keyword_release(keyword)
979 :
980 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SELF_ENERGY", &
981 : description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
982 : "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
983 : "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
984 : usage="KPOINTS nx ny nz", repeats=.TRUE., &
985 59774 : n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
986 59774 : CALL section_add_keyword(section, keyword)
987 59774 : CALL keyword_release(keyword)
988 :
989 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
990 : description="Tikhonov regularization for computing weights of the Fourier transform "// &
991 : "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
992 : "grids with 20 or more points and a small range.", &
993 : usage="REGULARIZATION_MINIMAX 1.0E-6", &
994 59774 : default_r_val=0.0_dp)
995 59774 : CALL section_add_keyword(section, keyword)
996 59774 : CALL keyword_release(keyword)
997 :
998 : CALL keyword_create(keyword, __LOCATION__, name="SOC", &
999 : description="Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
1000 : "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
1001 : "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
1002 : "parameters in Table I.", &
1003 : usage="SOC", &
1004 : enum_c_vals=s2a("NONE", "LDA", "PBE"), &
1005 : enum_i_vals=(/soc_none, soc_lda, soc_pbe/), &
1006 : enum_desc=s2a("No SOC.", &
1007 : "Use parameters from LDA (PADE) pseudopotential.", &
1008 : "Use parameters from PBE pseudopotential."), &
1009 59774 : default_i_val=soc_none)
1010 59774 : CALL section_add_keyword(section, keyword)
1011 59774 : CALL keyword_release(keyword)
1012 :
1013 : CALL keyword_create(keyword, __LOCATION__, name="SOC_ENERGY_WINDOW", &
1014 : description="For perturbative SOC calculation, only "// &
1015 : "take frontier levels in an energy window "// &
1016 : "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
1017 : "into account for the diagonalization of H^GW,SOC.", &
1018 : usage="SOC_ENERGY_WINDOW 20.0_eV", &
1019 : default_r_val=cp_unit_to_cp2k(value=50.0_dp, unit_str="eV"), &
1020 59774 : unit_str="eV")
1021 59774 : CALL section_add_keyword(section, keyword)
1022 59774 : CALL keyword_release(keyword)
1023 :
1024 : ! here we generate a subsection for the periodic GW correction
1025 59774 : CALL create_periodic_gw_correction_section(subsection)
1026 59774 : CALL section_add_subsection(section, subsection)
1027 59774 : CALL section_release(subsection)
1028 :
1029 : ! here we generate a subsection for Bethe-Salpeter
1030 59774 : CALL create_bse_section(subsection)
1031 59774 : CALL section_add_subsection(section, subsection)
1032 59774 : CALL section_release(subsection)
1033 :
1034 : ! here we generate a subsection for image charge calculations
1035 59774 : CALL create_ic_section(subsection)
1036 59774 : CALL section_add_subsection(section, subsection)
1037 59774 : CALL section_release(subsection)
1038 :
1039 : ! here we generate a subsection for calculating the GW band structures
1040 59774 : CALL create_kpoint_set_section(subsection)
1041 59774 : CALL section_add_subsection(section, subsection)
1042 59774 : CALL section_release(subsection)
1043 :
1044 : ! here we generate a subsection for additional printing
1045 59774 : CALL create_print_section(subsection)
1046 59774 : CALL section_add_subsection(section, subsection)
1047 59774 : CALL section_release(subsection)
1048 :
1049 59774 : END SUBROUTINE create_ri_g0w0
1050 :
1051 : ! **************************************************************************************************
1052 : !> \brief ...
1053 : !> \param section ...
1054 : ! **************************************************************************************************
1055 59774 : SUBROUTINE create_print_section(section)
1056 : TYPE(section_type), POINTER :: section
1057 :
1058 : TYPE(keyword_type), POINTER :: keyword
1059 : TYPE(section_type), POINTER :: gw_dos_section, print_key
1060 :
1061 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1062 59774 : NULLIFY (print_key, keyword)
1063 59774 : NULLIFY (gw_dos_section, keyword)
1064 : CALL section_create(section, __LOCATION__, name="PRINT", &
1065 : description="Section of possible print options specific for the GW code.", &
1066 59774 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1067 :
1068 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_BANDGAP", &
1069 : description="Prints a local bandgap E_gap(r), derived from the local density of "// &
1070 : "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1071 : print_level=high_print_level, add_last=add_last_numeric, &
1072 : filename="LOCAL_BANDGAP", &
1073 59774 : common_iter_levels=3)
1074 :
1075 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
1076 : description="Energy window in the LDOS for searching the gap.", &
1077 : usage="ENERGY_WINDOW 6.0", &
1078 : default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="eV"), &
1079 59774 : unit_str="eV")
1080 59774 : CALL section_add_keyword(print_key, keyword)
1081 59774 : CALL keyword_release(keyword)
1082 :
1083 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SPACING", &
1084 : description="Energy spacing of the LDOS for searching the gap.", &
1085 : usage="ENERGY_SPACING 0.03", &
1086 : default_r_val=cp_unit_to_cp2k(value=0.03_dp, unit_str="eV"), &
1087 59774 : unit_str="eV")
1088 59774 : CALL section_add_keyword(print_key, keyword)
1089 59774 : CALL keyword_release(keyword)
1090 :
1091 : CALL keyword_create(keyword, __LOCATION__, name="LDOS_THRESHOLD_GAP", &
1092 : description="Relative LDOS threshold that determines the local bandgap.", &
1093 : usage="LDOS_THRESHOLD_GAP 0.1", &
1094 59774 : default_r_val=0.1_dp)
1095 59774 : CALL section_add_keyword(print_key, keyword)
1096 59774 : CALL keyword_release(keyword)
1097 :
1098 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1099 : description="The stride (X,Y,Z) used to write the cube file "// &
1100 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1101 : " 1 number valid for all components.", &
1102 59774 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1103 59774 : CALL section_add_keyword(print_key, keyword)
1104 59774 : CALL keyword_release(keyword)
1105 :
1106 59774 : CALL section_add_subsection(section, print_key)
1107 59774 : CALL section_release(print_key)
1108 :
1109 : CALL section_create(gw_dos_section, __LOCATION__, name="GW_DOS", &
1110 : description="Section for printing the spectral function.", &
1111 59774 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1112 :
1113 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_BOUND", &
1114 : description="Lower bound for GW-DOS in eV.", &
1115 : usage="LOWER_BOUND -20.0", &
1116 : default_r_val=cp_unit_to_cp2k(value=-20.0_dp, unit_str="eV"), &
1117 59774 : unit_str="eV")
1118 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1119 59774 : CALL keyword_release(keyword)
1120 :
1121 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_BOUND", &
1122 : description="Upper bound for GW-DOS in eV.", &
1123 : usage="UPPER_BOUND 5.0", &
1124 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1125 59774 : unit_str="eV")
1126 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1127 59774 : CALL keyword_release(keyword)
1128 :
1129 : CALL keyword_create(keyword, __LOCATION__, name="STEP", &
1130 : description="Difference of two consecutive energy levels for GW-DOS.", &
1131 : usage="STEP 0.1", &
1132 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1133 59774 : unit_str="eV")
1134 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1135 59774 : CALL keyword_release(keyword)
1136 :
1137 : CALL keyword_create(keyword, __LOCATION__, name="MIN_LEVEL_SPECTRAL", &
1138 : description="Lowest energy level to print the self energy to files.", &
1139 : usage="MIN_LEVEL_SPECTRAL 3", &
1140 59774 : default_i_val=1)
1141 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1142 59774 : CALL keyword_release(keyword)
1143 :
1144 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LEVEL_SPECTRAL", &
1145 : description="Highest energy level to print the self energy to files.", &
1146 : usage="MAX_LEVEL_SPECTRAL 6", &
1147 59774 : default_i_val=0)
1148 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1149 59774 : CALL keyword_release(keyword)
1150 :
1151 : CALL keyword_create(keyword, __LOCATION__, name="MIN_LEVEL_SELF_ENERGY", &
1152 : description="Lowest energy level to print the self energy to files.", &
1153 : usage="MIN_LEVEL_SELF_ENERGY 3", &
1154 59774 : default_i_val=1)
1155 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1156 59774 : CALL keyword_release(keyword)
1157 :
1158 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LEVEL_SELF_ENERGY", &
1159 : description="Highest energy level to print the self energy to files.", &
1160 : usage="MAX_LEVEL_SELF_ENERGY 6", &
1161 59774 : default_i_val=0)
1162 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1163 59774 : CALL keyword_release(keyword)
1164 :
1165 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
1166 : description="Broadening parameter for spectral function.", &
1167 : usage="BROADENING 0.001", &
1168 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1169 59774 : unit_str="eV")
1170 59774 : CALL section_add_keyword(gw_dos_section, keyword)
1171 59774 : CALL keyword_release(keyword)
1172 :
1173 59774 : CALL section_add_subsection(section, gw_dos_section)
1174 59774 : CALL section_release(gw_dos_section)
1175 :
1176 59774 : END SUBROUTINE
1177 :
1178 : ! **************************************************************************************************
1179 : !> \brief ...
1180 : !> \param section ...
1181 : ! **************************************************************************************************
1182 59774 : SUBROUTINE create_periodic_gw_correction_section(section)
1183 : TYPE(section_type), POINTER :: section
1184 :
1185 : TYPE(keyword_type), POINTER :: keyword
1186 :
1187 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1188 : CALL section_create(section, __LOCATION__, name="PERIODIC_CORRECTION", &
1189 : description="Parameters influencing correction for periodic GW. Old method, "// &
1190 : "not recommended to use", &
1191 59774 : n_keywords=12, n_subsections=1, repeats=.FALSE.)
1192 :
1193 59774 : NULLIFY (keyword)
1194 :
1195 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS", &
1196 : description="Specify number of k-points for a single k-point grid. Internally, a "// &
1197 : "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1198 : "point is excluded from the k-point mesh.", &
1199 : usage="KPOINTS nx ny nz", repeats=.TRUE., &
1200 59774 : n_var=3, type_of_var=integer_t, default_i_vals=(/16, 16, 16/))
1201 59774 : CALL section_add_keyword(section, keyword)
1202 59774 : CALL keyword_release(keyword)
1203 :
1204 : CALL keyword_create(keyword, __LOCATION__, name="NUM_KP_GRIDS", &
1205 : description="Number of k-point grids around the Gamma point with different resolution. "// &
1206 : "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1207 : "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1208 : "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1209 : usage="NUM_KP_GRIDS 5", &
1210 59774 : default_i_val=1)
1211 59774 : CALL section_add_keyword(section, keyword)
1212 59774 : CALL keyword_release(keyword)
1213 :
1214 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT", &
1215 : description="If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1216 : "neglected since the Gamma point is not included in the periodic correction.", &
1217 : usage="EPS_KPOINT 1.0E-4", &
1218 59774 : default_r_val=1.0E-05_dp)
1219 59774 : CALL section_add_keyword(section, keyword)
1220 59774 : CALL keyword_release(keyword)
1221 :
1222 : CALL keyword_create(keyword, __LOCATION__, name="MO_COEFF_GAMMA", &
1223 : description="If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1224 : "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1225 : "expensive. It should be okay to use the Gamma MO coefficients.", &
1226 : usage="MO_COEFF_GAMMA", &
1227 : default_l_val=.TRUE., &
1228 59774 : lone_keyword_l_val=.TRUE.)
1229 59774 : CALL section_add_keyword(section, keyword)
1230 59774 : CALL keyword_release(keyword)
1231 :
1232 : CALL keyword_create(keyword, __LOCATION__, name="AVERAGE_DEGENERATE_LEVELS", &
1233 : variants=(/"ADL"/), &
1234 : description="If true, the correlation self-energy of degenerate levels is averaged.", &
1235 : usage="AVERAGE_DEGENERATE_LEVELS", &
1236 : default_l_val=.TRUE., &
1237 119548 : lone_keyword_l_val=.TRUE.)
1238 59774 : CALL section_add_keyword(section, keyword)
1239 59774 : CALL keyword_release(keyword)
1240 :
1241 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGENVAL", &
1242 : description="Threshold for considering levels as degenerate. Unit: Hartree.", &
1243 : usage="EPS_EIGENVAL 1.0E-5", &
1244 59774 : default_r_val=2.0E-04_dp)
1245 59774 : CALL section_add_keyword(section, keyword)
1246 59774 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATE_KPOINTS", &
1249 : variants=(/"EXTRAPOLATE"/), &
1250 : description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1251 : "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1252 : usage="EXTRAPOLATE_KPOINTS FALSE", &
1253 : default_l_val=.TRUE., &
1254 119548 : lone_keyword_l_val=.TRUE.)
1255 59774 : CALL section_add_keyword(section, keyword)
1256 59774 : CALL keyword_release(keyword)
1257 :
1258 : CALL keyword_create(keyword, __LOCATION__, name="DO_AUX_BAS_GW", &
1259 : description="If true, use a different basis for the periodic correction. This can be necessary "// &
1260 : "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1261 : "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1262 : "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1263 : usage="AUX_BAS_GW TRUE", &
1264 : default_l_val=.FALSE., &
1265 59774 : lone_keyword_l_val=.TRUE.)
1266 59774 : CALL section_add_keyword(section, keyword)
1267 59774 : CALL keyword_release(keyword)
1268 :
1269 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION_AUX_MOS", &
1270 : description="Fraction how many MOs are used in the auxiliary basis.", &
1271 : usage="FRACTION_AUX_MOS 0.6", &
1272 59774 : default_r_val=0.5_dp)
1273 59774 : CALL section_add_keyword(section, keyword)
1274 59774 : CALL keyword_release(keyword)
1275 :
1276 : CALL keyword_create(keyword, __LOCATION__, name="NUM_OMEGA_POINTS", &
1277 : description="Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1278 : "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1279 : usage="NUM_OMEGA_POINTS 200", &
1280 59774 : default_i_val=300)
1281 59774 : CALL section_add_keyword(section, keyword)
1282 59774 : CALL keyword_release(keyword)
1283 :
1284 59774 : END SUBROUTINE
1285 :
1286 : ! **************************************************************************************************
1287 : !> \brief ...
1288 : !> \param section ...
1289 : ! **************************************************************************************************
1290 59774 : SUBROUTINE create_bse_section(section)
1291 : TYPE(section_type), POINTER :: section
1292 :
1293 : TYPE(keyword_type), POINTER :: keyword
1294 : TYPE(section_type), POINTER :: subsection
1295 :
1296 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1297 : CALL section_create(section, __LOCATION__, name="BSE", &
1298 : description="Parameters for a calculation solving the Bethe-Salpeter equation "// &
1299 : "(BSE) for electronic excitations. The full BSE "// &
1300 : "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1301 : "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1302 : "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1303 : "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1304 : "enables, for example, the computation of electronic excitation energies $\Omega^{(n)}$ "// &
1305 : "as well as optical properties. The BSE can be solved by diagonalizing "// &
1306 : "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1307 : "Preliminary reference: Eq. (35) in PRB 92, 045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209", &
1308 59774 : n_keywords=8, n_subsections=3, repeats=.FALSE.)
1309 :
1310 59774 : NULLIFY (keyword)
1311 :
1312 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1313 : description="Activates BSE calculations.", &
1314 : usage="&BSE .TRUE.", &
1315 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1316 59774 : CALL section_add_keyword(section, keyword)
1317 59774 : CALL keyword_release(keyword)
1318 :
1319 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_CONFIG", &
1320 : description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1321 : usage="SPIN_CONFIG TRIPLET", &
1322 : enum_c_vals=s2a("SINGLET", "TRIPLET"), &
1323 : enum_i_vals=(/bse_singlet, bse_triplet/), &
1324 : enum_desc=s2a("Computes singlet excitations.", &
1325 : "Computes triplet excitations."), &
1326 59774 : default_i_val=bse_singlet)
1327 59774 : CALL section_add_keyword(section, keyword)
1328 59774 : CALL keyword_release(keyword)
1329 :
1330 : CALL keyword_create(keyword, __LOCATION__, name="BSE_DIAG_METHOD", &
1331 : description="Method for BSE calculations. "// &
1332 : "Choose between full or iterative diagonalization.", &
1333 : usage="&BSE_DIAG_METHOD FULLDIAG", &
1334 : enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), &
1335 : enum_i_vals=(/bse_fulldiag, bse_iterdiag/), &
1336 : enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1337 : "Iterative diagonalization has not been implemented yet."), &
1338 59774 : default_i_val=bse_fulldiag)
1339 59774 : CALL section_add_keyword(section, keyword)
1340 59774 : CALL keyword_release(keyword)
1341 :
1342 : CALL keyword_create(keyword, __LOCATION__, name="TDA", &
1343 : description="Level of approximation applied to BSE calculations. "// &
1344 : "Choose between Tamm Dancoff approximation (TDA) and/or diagonalization of the full ABBA-matrix.", &
1345 : usage="&TDA ON", &
1346 : enum_c_vals=s2a("ON", "OFF", "TDA+ABBA"), &
1347 : enum_i_vals=(/bse_tda, bse_abba, bse_both/), &
1348 : enum_desc=s2a("The TDA is applied, i.e. B=0.", &
1349 : "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1350 : "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1351 59774 : default_i_val=bse_tda)
1352 59774 : CALL section_add_keyword(section, keyword)
1353 59774 : CALL keyword_release(keyword)
1354 :
1355 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_OCC", &
1356 : description="Remove all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1357 : "to HOMO level larger than the given energy cutoff, i.e. "// &
1358 : "$\varepsilon_i\in[\varepsilon_{i=\text{HOMO}}^{GW}-E_\text{cut}^\text{occ},\varepsilon_{i=\text{HOMO}}^{GW}]$. "// &
1359 : "Can be used to accelerate runtime and reduce memory consumption.", &
1360 : usage="ENERGY_CUTOFF_OCC 10.0", unit_str="eV", &
1361 59774 : type_of_var=real_t, default_r_val=-1.0_dp)
1362 59774 : CALL section_add_keyword(section, keyword)
1363 59774 : CALL keyword_release(keyword)
1364 :
1365 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_EMPTY", &
1366 : description="Remove all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1367 : "to LUMO level larger than the given energy cutoff, i.e. "// &
1368 : "$\varepsilon_a\in[\varepsilon_{a=\text{LUMO}}^{GW},\varepsilon_{a=\text{LUMO}}^{GW}+E_\text{cut}^\text{empty}]$. "// &
1369 : "Can be used to accelerate runtime and reduce memory consumption.", &
1370 : usage="ENERGY_CUTOFF_EMPTY 10.0", unit_str="eV", &
1371 59774 : type_of_var=real_t, default_r_val=-1.0_dp)
1372 59774 : CALL section_add_keyword(section, keyword)
1373 59774 : CALL keyword_release(keyword)
1374 :
1375 : CALL keyword_create(keyword, __LOCATION__, name="BSE_DEBUG_PRINT", &
1376 : description="Activates debug print statements in the BSE calculation.", &
1377 : usage="&BSE_DEBUG_PRINT .TRUE.", &
1378 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1379 59774 : CALL section_add_keyword(section, keyword)
1380 59774 : CALL keyword_release(keyword)
1381 :
1382 : CALL keyword_create(keyword, __LOCATION__, name="NUM_PRINT_EXC", &
1383 : description="Number of printed excitation levels with respective "// &
1384 : "energies and oscillator strengths. Does not affect computation time.", &
1385 : usage="NUM_PRINT_EXC 25", &
1386 59774 : default_i_val=25)
1387 59774 : CALL section_add_keyword(section, keyword)
1388 59774 : CALL keyword_release(keyword)
1389 :
1390 : CALL keyword_create(keyword, __LOCATION__, name="NUM_PRINT_EXC_DESCR", &
1391 : description="Number of excitation levels for which the exciton "// &
1392 : "descriptors are computed. Negative or too large "// &
1393 : "NUM_PRINT_EXC_DESCR defaults to NUM_PRINT_EXC.", &
1394 : usage="NUM_PRINT_EXC_DESCR 5", &
1395 59774 : default_i_val=0)
1396 59774 : CALL section_add_keyword(section, keyword)
1397 59774 : CALL keyword_release(keyword)
1398 :
1399 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DIRECTIONAL_EXC_DESCR", &
1400 : description="Activates printing of exciton descriptors per direction.", &
1401 : usage="&PRINT_DIRECTIONAL_EXC_DESCR .TRUE.", &
1402 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1403 59774 : CALL section_add_keyword(section, keyword)
1404 59774 : CALL keyword_release(keyword)
1405 :
1406 : CALL keyword_create(keyword, __LOCATION__, name="EPS_X", &
1407 : description="Threshold for printing contributions of singleparticle "// &
1408 : "transitions, i.e. elements of the eigenvectors $X_{ia}^{(n)}$ and $Y_{ia}^{(n)}$.", &
1409 : usage="EPS_X 0.1", &
1410 59774 : type_of_var=real_t, default_r_val=0.1_dp)
1411 59774 : CALL section_add_keyword(section, keyword)
1412 59774 : CALL keyword_release(keyword)
1413 :
1414 59774 : NULLIFY (subsection)
1415 59774 : CALL create_bse_iterat_section(subsection)
1416 59774 : CALL section_add_subsection(section, subsection)
1417 59774 : CALL section_release(subsection)
1418 :
1419 59774 : NULLIFY (subsection)
1420 59774 : CALL create_bse_spectrum_section(subsection)
1421 59774 : CALL section_add_subsection(section, subsection)
1422 59774 : CALL section_release(subsection)
1423 :
1424 59774 : NULLIFY (subsection)
1425 59774 : CALL create_bse_nto_section(subsection)
1426 59774 : CALL section_add_subsection(section, subsection)
1427 59774 : CALL section_release(subsection)
1428 :
1429 59774 : END SUBROUTINE
1430 :
1431 59774 : SUBROUTINE create_bse_nto_section(print_key)
1432 : TYPE(section_type), POINTER :: print_key
1433 :
1434 : TYPE(keyword_type), POINTER :: keyword
1435 :
1436 59774 : CPASSERT(.NOT. ASSOCIATED(print_key))
1437 :
1438 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
1439 : description="Perform a natural transition orbital analysis, i.e. the transition density matrix "// &
1440 : "$T^{(n)}=\left( \begin{array}{cc}0& {X}^{(n)}\\ \left({Y}^{(n)} \right)^T & 0\end{array} \right)$ "// &
1441 : "is decomposed into its singular values "// &
1442 : "$T^{(n)} = {U}^{(n)} {\Lambda^{(n)}} \left({V}^{(n)}\right)^T$ "// &
1443 : "in order to compute the NTO pairs "// &
1444 : "$\phi_I^{(n)}(\mathbf{r}_e) = \sum_{p=1}^{N_b} \varphi_p(\mathbf{r}_e) V_{p,I}^{(n)}$ for the electron and "// &
1445 : "$\chi_I^{(n)}(\mathbf{r}_h) = \sum_{q=1}^{N_b} \varphi_q(\mathbf{r}_h) U_{q,I}^{(n)}$ for the hole.", &
1446 : print_level=debug_print_level + 1, & ! Corresponds to "off" as default behavior
1447 59774 : filename="BSE-NTO_ANALYSIS") ! All other print levels will trigger the analysis
1448 : ! cf. input/cp_output_handling.F:cp_print_key_section_create
1449 :
1450 59774 : NULLIFY (keyword)
1451 : CALL keyword_create(keyword, __LOCATION__, name="EPS_NTO_EIGVAL", &
1452 : description="Threshold for NTO eigenvalues, i.e. only "// &
1453 : "${\left(\lambda_I^{(n)}\right)}^2$ > EPS_NTO_EIGVAL are considered.", &
1454 : usage="EPS_NTO_EIGVAL 0.01", &
1455 : n_var=1, &
1456 : type_of_var=real_t, &
1457 59774 : default_r_val=0.01_dp)
1458 59774 : CALL section_add_keyword(print_key, keyword)
1459 59774 : CALL keyword_release(keyword)
1460 :
1461 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OSC_STR", &
1462 : description="Threshold of oscillator strengths $f^{(n)}$ for an excitation level. "// &
1463 : "In case, the excitation level n has a smaller oscillator strength, the "// &
1464 : "NTOs for this excitation level are not printed.", &
1465 : usage="EPS_OSC_STR 0.01", &
1466 : n_var=1, &
1467 : type_of_var=real_t, &
1468 59774 : default_r_val=-1.0_dp)
1469 59774 : CALL section_add_keyword(print_key, keyword)
1470 59774 : CALL keyword_release(keyword)
1471 :
1472 : CALL keyword_create(keyword, __LOCATION__, name="NUM_PRINT_EXC_NTOS", &
1473 : description="Number of excitation level $n$ up to which NTOs are printed. "// &
1474 : "By default, this is set to NUM_PRINT_EXC. Negative or too large "// &
1475 : "NUM_PRINT_EXC_NTOS defaults to NUM_PRINT_EXC.", &
1476 : usage="NUM_PRINT_EXC_NTOS 5", &
1477 : n_var=1, &
1478 : type_of_var=integer_t, &
1479 59774 : default_i_val=-1)
1480 59774 : CALL section_add_keyword(print_key, keyword)
1481 59774 : CALL keyword_release(keyword)
1482 :
1483 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1484 : description="Specifies a list of excitation levels $n$ for which NTOs are printed. "// &
1485 : "Overrides NUM_PRINT_EXC_NTOS.", &
1486 : usage="STATE_LIST {integer} {integer} .. {integer}", &
1487 59774 : n_var=-1, type_of_var=integer_t)
1488 59774 : CALL section_add_keyword(print_key, keyword)
1489 59774 : CALL keyword_release(keyword)
1490 :
1491 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
1492 : description="Print NTOs on Cube Files", &
1493 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
1494 59774 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1495 59774 : CALL section_add_keyword(print_key, keyword)
1496 59774 : CALL keyword_release(keyword)
1497 :
1498 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1499 : description="The stride (X,Y,Z) used to write the cube file "// &
1500 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1501 : " 1 number valid for all components.", &
1502 59774 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1503 59774 : CALL section_add_keyword(print_key, keyword)
1504 59774 : CALL keyword_release(keyword)
1505 :
1506 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1507 : description="append the cube files when they already exist", &
1508 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1509 59774 : CALL section_add_keyword(print_key, keyword)
1510 59774 : CALL keyword_release(keyword)
1511 :
1512 59774 : END SUBROUTINE create_bse_nto_section
1513 :
1514 59774 : SUBROUTINE create_bse_spectrum_section(section)
1515 : TYPE(section_type), POINTER :: section
1516 :
1517 : TYPE(keyword_type), POINTER :: keyword
1518 :
1519 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1520 : CALL section_create(section, __LOCATION__, name="BSE_SPECTRUM", &
1521 : description="Parameters influencing the output of the optical absorption spectrum, i.e. "// &
1522 : "the dynamical dipole polarizability tensor $\alpha_{\mu,\mu'}(\omega)$ "// &
1523 : "($\mu,\mu'\in\{x,y,z\}$), obtained from a BSE calculation, which is defined as "// &
1524 : "$ \alpha_{\mu,\mu'}(\omega) = \sum_n \frac{2 E^{(n)} d^{(n)}_{\mu} d^{(n)}_{\mu'}} "// &
1525 : "{(\omega+i\eta)^2-\left(\Omega^{(n)}\right)^2} $. "// &
1526 : "The printed file will contain the specified frequency range $\omega$ and the "// &
1527 : "corresponding imaginary part of the average $\bar{\alpha}(\omega)=\frac{1}{3}\mathrm{Tr} "// &
1528 : "\left[ \alpha_{\mu,\mu'}(\omega)\right]$ as well as of the elements of $\alpha_{\mu,\mu'}(\omega)$.", &
1529 59774 : n_keywords=9, n_subsections=0, repeats=.FALSE.)
1530 :
1531 59774 : NULLIFY (keyword)
1532 :
1533 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1534 : description="Activates printing of optical absorption spectrum from the BSE calculation.", &
1535 : usage="&BSE .TRUE.", &
1536 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1537 59774 : CALL section_add_keyword(section, keyword)
1538 59774 : CALL keyword_release(keyword)
1539 :
1540 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY_STEP_SIZE", &
1541 : description="Step size of frequencies for the optical absorption spectrum.", &
1542 : usage="FREQUENCY_STEP_SIZE 0.1", unit_str="eV", &
1543 : type_of_var=real_t, &
1544 59774 : default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"))
1545 59774 : CALL section_add_keyword(section, keyword)
1546 59774 : CALL keyword_release(keyword)
1547 :
1548 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY_STARTING_POINT", &
1549 : description="First frequency to print in the optical absorption spectrum.", &
1550 : usage="FREQUENCY_STARTING_POINT 0", unit_str="eV", &
1551 59774 : type_of_var=real_t, default_r_val=0.0_dp)
1552 59774 : CALL section_add_keyword(section, keyword)
1553 59774 : CALL keyword_release(keyword)
1554 :
1555 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY_END_POINT", &
1556 : description="Last frequency to print in the optical absorption spectrum.", &
1557 : usage="FREQUENCY_END_POINT 0", unit_str="eV", &
1558 : type_of_var=real_t, &
1559 59774 : default_r_val=cp_unit_to_cp2k(value=100.0_dp, unit_str="eV"))
1560 59774 : CALL section_add_keyword(section, keyword)
1561 59774 : CALL keyword_release(keyword)
1562 :
1563 : CALL keyword_create(keyword, __LOCATION__, name="ETA_LIST", &
1564 : description="List of broadening of the peaks in the optical absorption spectrum.", &
1565 : usage="ETA_LIST 0.01 ...", unit_str="eV", &
1566 : default_r_vals=(/cp_unit_to_cp2k(value=0.01_dp, unit_str="eV")/), &
1567 119548 : type_of_var=real_t, n_var=-1)
1568 59774 : CALL section_add_keyword(section, keyword)
1569 59774 : CALL keyword_release(keyword)
1570 :
1571 59774 : END SUBROUTINE
1572 :
1573 : ! **************************************************************************************************
1574 : !> \brief ...
1575 : !> \param section ...
1576 : ! **************************************************************************************************
1577 59774 : SUBROUTINE create_bse_iterat_section(section)
1578 : TYPE(section_type), POINTER :: section
1579 :
1580 : TYPE(keyword_type), POINTER :: keyword
1581 :
1582 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1583 : CALL section_create(section, __LOCATION__, name="BSE_ITERAT", &
1584 : description="Parameters influencing the iterative Bethe-Salpeter calculation. "// &
1585 : "The iterative solver has not been fully implemented yet.", &
1586 59774 : n_keywords=9, n_subsections=0, repeats=.FALSE.)
1587 :
1588 59774 : NULLIFY (keyword)
1589 :
1590 : CALL keyword_create(keyword, __LOCATION__, name="DAVIDSON_ABORT_COND", &
1591 : description="Desired abortion condition for Davidson solver", &
1592 : usage="DAVIDSON_ABORT_COND OR", &
1593 : enum_c_vals=s2a("EN", "RES", "OR"), &
1594 : enum_i_vals=(/bse_iter_en_cond, bse_iter_res_cond, bse_iter_both_cond/), &
1595 : enum_desc=s2a("Uses energy threshold for successfully exiting solver.", &
1596 : "Uses residual threshold for successfully exiting solver.", &
1597 : "Uses either energy or residual threshold for successfully exiting solver."), &
1598 59774 : default_i_val=bse_iter_en_cond)
1599 59774 : CALL section_add_keyword(section, keyword)
1600 59774 : CALL keyword_release(keyword)
1601 :
1602 : CALL keyword_create(keyword, __LOCATION__, name="NUM_EXC_EN", &
1603 : description="Number of lowest excitation energies to be computed.", &
1604 : usage="NUM_EXC_EN 3", &
1605 59774 : default_i_val=3)
1606 59774 : CALL section_add_keyword(section, keyword)
1607 59774 : CALL keyword_release(keyword)
1608 :
1609 : CALL keyword_create(keyword, __LOCATION__, name="NUM_ADD_START_Z_SPACE", &
1610 : description="Determines the initial dimension of the subspace as "// &
1611 : "dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1612 : usage="NUM_ADD_START_Z_SPACE 1", &
1613 59774 : default_i_val=0)
1614 59774 : CALL section_add_keyword(section, keyword)
1615 59774 : CALL keyword_release(keyword)
1616 :
1617 : CALL keyword_create(keyword, __LOCATION__, name="FAC_MAX_Z_SPACE", &
1618 : description="Factor to determine maximum dimension of the Davidson subspace. "// &
1619 : "dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE", &
1620 : usage="FAC_MAX_Z_SPACE 5", &
1621 59774 : default_i_val=5)
1622 59774 : CALL section_add_keyword(section, keyword)
1623 59774 : CALL keyword_release(keyword)
1624 :
1625 : CALL keyword_create(keyword, __LOCATION__, name="NUM_NEW_T", &
1626 : description="Number of new t vectors added. "// &
1627 : "Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1628 : usage="NUM_NEW_T 4", &
1629 59774 : default_i_val=1)
1630 59774 : CALL section_add_keyword(section, keyword)
1631 59774 : CALL keyword_release(keyword)
1632 :
1633 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RES", &
1634 : description="Threshold for stopping the iteration for computing the transition energies. "// &
1635 : "If the residuals inside the Davidson space change by less than EPS_RES (in eV), the iteration "// &
1636 : "stops.", &
1637 : usage="EPS_RES 0.001", unit_str="eV", &
1638 59774 : type_of_var=real_t, default_r_val=0.001_dp)
1639 59774 : CALL section_add_keyword(section, keyword)
1640 59774 : CALL keyword_release(keyword)
1641 :
1642 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EXC_EN", &
1643 : description="Threshold for stopping the iteration for computing the transition energies. "// &
1644 : "If the desired excitation energies change by less than EPS_EXC_EN (in eV), the iteration "// &
1645 : "stops.", &
1646 : usage="EPS_EXC_EN 0.001", unit_str="eV", &
1647 59774 : type_of_var=real_t, default_r_val=0.001_dp)
1648 59774 : CALL section_add_keyword(section, keyword)
1649 59774 : CALL keyword_release(keyword)
1650 :
1651 : CALL keyword_create(keyword, __LOCATION__, name="NUM_DAVIDSON_ITER", &
1652 : description="Maximum number of iterations for determining the transition energies.", &
1653 : usage="MAX_ITER 100", &
1654 59774 : default_i_val=100)
1655 59774 : CALL section_add_keyword(section, keyword)
1656 59774 : CALL keyword_release(keyword)
1657 :
1658 : CALL keyword_create(keyword, __LOCATION__, name="Z_SPACE_ENERGY_CUTOFF", &
1659 : description="Cutoff (in eV) for maximal energy difference entering the A matrix. "// &
1660 : "Per default and for negative values, there is no cutoff applied.", &
1661 : usage="Z_SPACE_ENERGY_CUTOFF 60", unit_str="eV", &
1662 59774 : type_of_var=real_t, default_r_val=-1.0_dp)
1663 59774 : CALL section_add_keyword(section, keyword)
1664 59774 : CALL keyword_release(keyword)
1665 59774 : END SUBROUTINE
1666 :
1667 : ! **************************************************************************************************
1668 : !> \brief ...
1669 : !> \param section ...
1670 : ! **************************************************************************************************
1671 59774 : SUBROUTINE create_ic_section(section)
1672 : TYPE(section_type), POINTER :: section
1673 :
1674 : TYPE(keyword_type), POINTER :: keyword
1675 :
1676 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1677 : CALL section_create(section, __LOCATION__, name="IC", &
1678 : description="Parameters influencing the image charge correction. "// &
1679 : "The image plane is always an xy plane, so adjust the molecule according "// &
1680 : "to that. ", &
1681 59774 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1682 :
1683 59774 : NULLIFY (keyword)
1684 :
1685 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_IC_LIST", &
1686 : description="If true, the image charge correction values are printed in a list, "// &
1687 : "such that it can be used as input for a subsequent evGW calculation.", &
1688 : usage="PRINT_IC_VALUES", &
1689 : default_l_val=.FALSE., &
1690 59774 : lone_keyword_l_val=.TRUE.)
1691 59774 : CALL section_add_keyword(section, keyword)
1692 59774 : CALL keyword_release(keyword)
1693 :
1694 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIST", &
1695 : description="Threshold where molecule and image molecule have to coincide. ", &
1696 : usage="EPS_DIST 0.1", unit_str="angstrom", &
1697 59774 : type_of_var=real_t, default_r_val=3.0E-02_dp, repeats=.FALSE.)
1698 59774 : CALL section_add_keyword(section, keyword)
1699 59774 : CALL keyword_release(keyword)
1700 :
1701 59774 : END SUBROUTINE
1702 :
1703 : ! **************************************************************************************************
1704 : !> \brief ...
1705 : !> \param section ...
1706 : ! **************************************************************************************************
1707 59774 : SUBROUTINE create_low_scaling(section)
1708 : TYPE(section_type), POINTER :: section
1709 :
1710 : TYPE(keyword_type), POINTER :: keyword
1711 : TYPE(section_type), POINTER :: subsection
1712 :
1713 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1714 : CALL section_create( &
1715 : section, __LOCATION__, name="LOW_SCALING", &
1716 : description="Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1717 : "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1718 : "SORT_BASIS EXP should be specified in DFT section.", &
1719 : n_keywords=12, n_subsections=2, repeats=.FALSE., &
1720 239096 : citations=(/Wilhelm2016b, Wilhelm2018, Bussy2023/))
1721 :
1722 59774 : NULLIFY (keyword)
1723 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1724 : description="Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
1725 : usage="&LOW_SCALING .TRUE.", &
1726 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1727 59774 : CALL section_add_keyword(section, keyword)
1728 59774 : CALL keyword_release(keyword)
1729 :
1730 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
1731 : description="Reduces memory for sparse tensor contractions by this factor. "// &
1732 : "A high value leads to some loss of performance. "// &
1733 : "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
1734 : "but does not reduce storage of '3c ints'.", &
1735 : usage="MEMORY_CUT 16", &
1736 59774 : default_i_val=5)
1737 59774 : CALL section_add_keyword(section, keyword)
1738 59774 : CALL keyword_release(keyword)
1739 :
1740 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_INFO", &
1741 : description="Decide whether to print memory info on the sparse matrices.", &
1742 : usage="MEMORY_INFO", &
1743 : default_l_val=.FALSE., &
1744 59774 : lone_keyword_l_val=.TRUE.)
1745 59774 : CALL section_add_keyword(section, keyword)
1746 59774 : CALL keyword_release(keyword)
1747 :
1748 : CALL keyword_create( &
1749 : keyword, __LOCATION__, name="EPS_FILTER", &
1750 : description="Determines a threshold for the DBCSR based multiply. "// &
1751 : "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
1752 : usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1753 59774 : default_r_val=1.0E-9_dp)
1754 59774 : CALL section_add_keyword(section, keyword)
1755 59774 : CALL keyword_release(keyword)
1756 :
1757 : CALL keyword_create( &
1758 : keyword, __LOCATION__, name="EPS_FILTER_FACTOR", &
1759 : description="Multiply EPS_FILTER with this factor to determine filter epsilon "// &
1760 : "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
1761 : "Default should be kept.", &
1762 : type_of_var=real_t, &
1763 59774 : default_r_val=10.0_dp)
1764 59774 : CALL section_add_keyword(section, keyword)
1765 59774 : CALL keyword_release(keyword)
1766 :
1767 : CALL keyword_create( &
1768 : keyword, __LOCATION__, &
1769 : name="EPS_STORAGE_SCALING", &
1770 : variants=(/"EPS_STORAGE"/), &
1771 : description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
1772 : "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
1773 119548 : default_r_val=1.0E-3_dp)
1774 59774 : CALL section_add_keyword(section, keyword)
1775 59774 : CALL keyword_release(keyword)
1776 :
1777 : CALL keyword_create( &
1778 : keyword, __LOCATION__, &
1779 : name="DO_KPOINTS", &
1780 : description="Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
1781 : "cubic RPA.", &
1782 : usage="DO_KPOINTS", &
1783 : default_l_val=.FALSE., &
1784 59774 : lone_keyword_l_val=.TRUE.)
1785 59774 : CALL section_add_keyword(section, keyword)
1786 59774 : CALL keyword_release(keyword)
1787 :
1788 : CALL keyword_create( &
1789 : keyword, __LOCATION__, name="KPOINTS", &
1790 : description="Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
1791 : "For periodic calculations, kpoints are used for the density response, the "// &
1792 : "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
1793 : "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
1794 : usage="KPOINTS N_x N_y N_z", &
1795 59774 : n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
1796 59774 : CALL section_add_keyword(section, keyword)
1797 59774 : CALL keyword_release(keyword)
1798 :
1799 : CALL keyword_create( &
1800 : keyword, __LOCATION__, &
1801 : name="KPOINT_WEIGHTS_W", &
1802 : description="For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
1803 : "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
1804 : "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
1805 : "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
1806 : usage="KPOINT_WEIGHTS_W AUTO", &
1807 : enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), &
1808 : enum_i_vals=(/kp_weights_W_tailored, kp_weights_W_auto, kp_weights_W_uniform/), &
1809 : enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// &
1810 : "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
1811 : "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
1812 : "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
1813 : "weights for correlation self-energy).", &
1814 : "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
1815 59774 : default_i_val=kp_weights_W_uniform)
1816 59774 : CALL section_add_keyword(section, keyword)
1817 59774 : CALL keyword_release(keyword)
1818 :
1819 : CALL keyword_create( &
1820 : keyword, __LOCATION__, &
1821 : name="EXPONENT_TAILORED_WEIGHTS", &
1822 : description="Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
1823 : "TAILORED' is chosen.", &
1824 : usage="EXPONENT_TAILORED_WEIGHTS -2", &
1825 59774 : default_r_val=-2.0_dp)
1826 59774 : CALL section_add_keyword(section, keyword)
1827 59774 : CALL keyword_release(keyword)
1828 :
1829 : CALL keyword_create( &
1830 : keyword, __LOCATION__, &
1831 : name="REGULARIZATION_RI", &
1832 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
1833 : "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
1834 : "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
1835 : usage="REGULARIZATION_RI 1.0E-4", &
1836 59774 : default_r_val=0.0_dp)
1837 59774 : CALL section_add_keyword(section, keyword)
1838 59774 : CALL keyword_release(keyword)
1839 :
1840 : CALL keyword_create( &
1841 : keyword, __LOCATION__, &
1842 : name="EPS_EIGVAL_S", &
1843 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1844 : "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
1845 : usage="EPS_EIGVAL_S 1.0E-3", &
1846 59774 : default_r_val=0.0_dp)
1847 59774 : CALL section_add_keyword(section, keyword)
1848 59774 : CALL keyword_release(keyword)
1849 :
1850 : CALL keyword_create( &
1851 : keyword, __LOCATION__, &
1852 : name="EPS_EIGVAL_S_GAMMA", &
1853 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1854 : "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
1855 : usage="EPS_EIGVAL_S 1.0E-3", &
1856 59774 : default_r_val=0.0_dp)
1857 59774 : CALL section_add_keyword(section, keyword)
1858 59774 : CALL keyword_release(keyword)
1859 :
1860 : CALL keyword_create( &
1861 : keyword, __LOCATION__, &
1862 : name="MAKE_CHI_POS_DEFINITE", &
1863 : description="If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
1864 : "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
1865 : "Cholesky decomposition of epsilon(iw,k) fails.", &
1866 : usage="MAKE_CHI_POS_DEFINITE", &
1867 : default_l_val=.TRUE., &
1868 59774 : lone_keyword_l_val=.TRUE.)
1869 59774 : CALL section_add_keyword(section, keyword)
1870 59774 : CALL keyword_release(keyword)
1871 :
1872 : CALL keyword_create( &
1873 : keyword, __LOCATION__, &
1874 : name="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1875 : description="If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
1876 : "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
1877 : "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
1878 : "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
1879 : usage="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1880 : default_l_val=.FALSE., &
1881 59774 : lone_keyword_l_val=.TRUE.)
1882 59774 : CALL section_add_keyword(section, keyword)
1883 59774 : CALL keyword_release(keyword)
1884 :
1885 : CALL keyword_create( &
1886 : keyword, __LOCATION__, &
1887 : name="DO_EXTRAPOLATE_KPOINTS", &
1888 : description="If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
1889 : "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
1890 : "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
1891 : usage="DO_EXTRAPOLATE_KPOINTS FALSE", &
1892 : default_l_val=.TRUE., &
1893 59774 : lone_keyword_l_val=.TRUE.)
1894 59774 : CALL section_add_keyword(section, keyword)
1895 59774 : CALL keyword_release(keyword)
1896 :
1897 : CALL keyword_create( &
1898 : keyword, __LOCATION__, &
1899 : name="TRUNC_COULOMB_RI_X", &
1900 : description="If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
1901 : "periodic GW.", &
1902 : usage="TRUNC_COULOMB_RI_X", &
1903 : default_l_val=.TRUE., &
1904 59774 : lone_keyword_l_val=.TRUE.)
1905 59774 : CALL section_add_keyword(section, keyword)
1906 59774 : CALL keyword_release(keyword)
1907 :
1908 : CALL keyword_create( &
1909 : keyword, __LOCATION__, &
1910 : name="REL_CUTOFF_TRUNC_COULOMB_RI_X", &
1911 : description="Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
1912 : "good choice; still needs to be evaluated for RI schemes. ", &
1913 : usage="REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
1914 59774 : default_r_val=0.5_dp)
1915 59774 : CALL section_add_keyword(section, keyword)
1916 59774 : CALL keyword_release(keyword)
1917 :
1918 : CALL keyword_create( &
1919 : keyword, __LOCATION__, &
1920 : name="KEEP_QUADRATURE", &
1921 : variants=s2a("KEEP_WEIGHTS", "KEEP_QUAD", "KEEP_WEIGHT"), &
1922 : description="Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
1923 : "the run. Allows to have consistent force evaluations.", &
1924 : usage="KEEP_QUADRATURE", &
1925 : default_l_val=.TRUE., &
1926 59774 : lone_keyword_l_val=.TRUE.)
1927 59774 : CALL section_add_keyword(section, keyword)
1928 59774 : CALL keyword_release(keyword)
1929 :
1930 : CALL keyword_create( &
1931 : keyword, __LOCATION__, &
1932 : name="K_MESH_G_FACTOR", &
1933 : description="The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
1934 : "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
1935 : "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
1936 : "non-periodic).", &
1937 59774 : default_i_val=1)
1938 59774 : CALL section_add_keyword(section, keyword)
1939 59774 : CALL keyword_release(keyword)
1940 :
1941 : CALL keyword_create( &
1942 : keyword, __LOCATION__, &
1943 : name="MIN_BLOCK_SIZE", &
1944 : description="Minimum tensor block size. Adjusting this value may have minor effect on "// &
1945 : "performance but default should be good enough.", &
1946 59774 : default_i_val=5)
1947 59774 : CALL section_add_keyword(section, keyword)
1948 59774 : CALL keyword_release(keyword)
1949 :
1950 : CALL keyword_create( &
1951 : keyword, __LOCATION__, &
1952 : name="MIN_BLOCK_SIZE_MO", &
1953 : description="Tensor block size for MOs. Only relevant for GW calculations. "// &
1954 : "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
1955 : "set this parameter to a smaller number if GW runs out of memory. "// &
1956 : "Otherwise the default should not be changed.", &
1957 59774 : default_i_val=64)
1958 59774 : CALL section_add_keyword(section, keyword)
1959 59774 : CALL keyword_release(keyword)
1960 :
1961 59774 : NULLIFY (subsection)
1962 59774 : CALL create_low_scaling_cphf(subsection)
1963 59774 : CALL section_add_subsection(section, subsection)
1964 59774 : CALL section_release(subsection)
1965 :
1966 59774 : END SUBROUTINE
1967 :
1968 : ! **************************************************************************************************
1969 : !> \brief ...
1970 : !> \param section ...
1971 : ! **************************************************************************************************
1972 59774 : SUBROUTINE create_wfc_gpw(section)
1973 : TYPE(section_type), POINTER :: section
1974 :
1975 : TYPE(keyword_type), POINTER :: keyword
1976 :
1977 59774 : CPASSERT(.NOT. ASSOCIATED(section))
1978 : CALL section_create(section, __LOCATION__, name="WFC_GPW", &
1979 : description="Parameters for the GPW approach in Wavefunction-based Correlation methods", &
1980 59774 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1981 :
1982 59774 : NULLIFY (keyword)
1983 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
1984 : description="Determines a threshold for the GPW based integration", &
1985 : usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
1986 59774 : default_r_val=1.0E-8_dp)
1987 59774 : CALL section_add_keyword(section, keyword)
1988 59774 : CALL keyword_release(keyword)
1989 :
1990 : CALL keyword_create( &
1991 : keyword, __LOCATION__, name="EPS_FILTER", &
1992 : description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
1993 : "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
1994 : usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1995 59774 : default_r_val=1.0E-9_dp)
1996 59774 : CALL section_add_keyword(section, keyword)
1997 59774 : CALL keyword_release(keyword)
1998 :
1999 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
2000 : description="The cutoff of the finest grid level in the MP2 gpw integration.", &
2001 : usage="CUTOFF 300", type_of_var=real_t, &
2002 59774 : default_r_val=300.0_dp)
2003 59774 : CALL section_add_keyword(section, keyword)
2004 59774 : CALL keyword_release(keyword)
2005 :
2006 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
2007 : variants=(/"RELATIVE_CUTOFF"/), &
2008 : description="Determines the grid at which a Gaussian is mapped.", &
2009 : usage="REL_CUTOFF 50", type_of_var=real_t, &
2010 119548 : default_r_val=50.0_dp)
2011 59774 : CALL section_add_keyword(section, keyword)
2012 59774 : CALL keyword_release(keyword)
2013 :
2014 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
2015 : variants=(/"IOLEVEL"/), &
2016 : description="How much output is written by the individual groups.", &
2017 : usage="PRINT_LEVEL HIGH", &
2018 : default_i_val=silent_print_level, enum_c_vals= &
2019 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
2020 : enum_desc=s2a("Almost no output", &
2021 : "Little output", "Quite some output", "Lots of output", &
2022 : "Everything is written out, useful for debugging purposes only"), &
2023 : enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
2024 119548 : high_print_level, debug_print_level/))
2025 59774 : CALL section_add_keyword(section, keyword)
2026 59774 : CALL keyword_release(keyword)
2027 :
2028 : CALL keyword_create( &
2029 : keyword, __LOCATION__, name="EPS_PGF_ORB_S", &
2030 : description="Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
2031 : "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
2032 : usage="EPS_PGF_ORB_S 1.0E-10 ", type_of_var=real_t, &
2033 59774 : default_r_val=1.0E-10_dp)
2034 59774 : CALL section_add_keyword(section, keyword)
2035 59774 : CALL keyword_release(keyword)
2036 :
2037 59774 : END SUBROUTINE create_wfc_gpw
2038 :
2039 : ! **************************************************************************************************
2040 : !> \brief ...
2041 : !> \param section ...
2042 : ! **************************************************************************************************
2043 59774 : SUBROUTINE create_cphf(section)
2044 : TYPE(section_type), POINTER :: section
2045 :
2046 : TYPE(keyword_type), POINTER :: keyword
2047 :
2048 59774 : CPASSERT(.NOT. ASSOCIATED(section))
2049 : CALL section_create( &
2050 : section, __LOCATION__, name="CPHF", &
2051 : description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
2052 : n_keywords=2, n_subsections=0, repeats=.FALSE., &
2053 119548 : citations=(/DelBen2013/))
2054 :
2055 59774 : NULLIFY (keyword)
2056 :
2057 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
2058 : variants=(/"MAX_NUM_ITER"/), &
2059 : description="Maximum number of iterations allowed for the solution of the Z-vector equations.", &
2060 : usage="MAX_ITER 50", &
2061 119548 : default_i_val=30)
2062 59774 : CALL section_add_keyword(section, keyword)
2063 59774 : CALL keyword_release(keyword)
2064 :
2065 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
2066 : description="Restart iteration every given number of steps.", &
2067 : usage="RESTART_EVERY 5", &
2068 59774 : default_i_val=5)
2069 59774 : CALL section_add_keyword(section, keyword)
2070 59774 : CALL keyword_release(keyword)
2071 :
2072 : CALL keyword_create(keyword, __LOCATION__, name="SOLVER_METHOD", &
2073 : description="Chose solver of the z-vector equations.", &
2074 : usage="SOLVER_METHOD POPLE", enum_c_vals= &
2075 : s2a("POPLE", "CG", "RICHARDSON", "SD"), &
2076 : enum_desc=s2a("Pople's method (Default).", &
2077 : "Conjugated gradient method (equivalent to Pople).", &
2078 : "Richardson iteration", &
2079 : "Steepest Descent iteration"), &
2080 : enum_i_vals=(/z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd/), &
2081 59774 : default_i_val=z_solver_pople)
2082 59774 : CALL section_add_keyword(section, keyword)
2083 59774 : CALL keyword_release(keyword)
2084 :
2085 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
2086 : description="Convergence threshold for the solution of the Z-vector equations. "// &
2087 : "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
2088 : "convergence is achieved when |Ax-b|<=EPS_CONV.", &
2089 : usage="EPS_CONV 1.0E-6", type_of_var=real_t, &
2090 59774 : default_r_val=1.0E-4_dp)
2091 59774 : CALL section_add_keyword(section, keyword)
2092 59774 : CALL keyword_release(keyword)
2093 :
2094 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_STEP_SIZE", &
2095 : description="Scaling factor of each step.", &
2096 : usage="SCALE_STEP_SIZE 1.0", &
2097 59774 : default_r_val=1.0_dp)
2098 59774 : CALL section_add_keyword(section, keyword)
2099 59774 : CALL keyword_release(keyword)
2100 :
2101 : CALL keyword_create(keyword, __LOCATION__, name="ENFORCE_DECREASE", &
2102 : description="Restarts if residual does not decrease.", &
2103 : usage="ENFORCE_DECREASE T", &
2104 : lone_keyword_l_val=.TRUE., &
2105 59774 : default_l_val=.FALSE.)
2106 59774 : CALL section_add_keyword(section, keyword)
2107 59774 : CALL keyword_release(keyword)
2108 :
2109 : CALL keyword_create(keyword, __LOCATION__, name="DO_POLAK_RIBIERE", &
2110 : description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
2111 : "Reeves update. Improves the convergence with modified step sizes. "// &
2112 : "Ignored with other methods than CG.", &
2113 : usage="ENFORCE_DECREASE T", &
2114 : lone_keyword_l_val=.TRUE., &
2115 59774 : default_l_val=.FALSE.)
2116 59774 : CALL section_add_keyword(section, keyword)
2117 59774 : CALL keyword_release(keyword)
2118 :
2119 : CALL keyword_create(keyword, __LOCATION__, name="RECALC_RESIDUAL", &
2120 : description="Recalculates residual in every step.", &
2121 : usage="RECALC_RESIDUAL T", &
2122 : lone_keyword_l_val=.TRUE., &
2123 59774 : default_l_val=.FALSE.)
2124 59774 : CALL section_add_keyword(section, keyword)
2125 59774 : CALL keyword_release(keyword)
2126 :
2127 59774 : END SUBROUTINE create_cphf
2128 :
2129 : ! **************************************************************************************************
2130 : !> \brief ...
2131 : !> \param section ...
2132 : ! **************************************************************************************************
2133 59774 : SUBROUTINE create_low_scaling_cphf(section)
2134 : TYPE(section_type), POINTER :: section
2135 :
2136 : TYPE(keyword_type), POINTER :: keyword
2137 :
2138 59774 : NULLIFY (keyword)
2139 :
2140 59774 : CPASSERT(.NOT. ASSOCIATED(section))
2141 : CALL section_create(section, __LOCATION__, name="CPHF", &
2142 : description="Parameters influencing the solution of the Z-vector equations "// &
2143 : "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
2144 59774 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2145 :
2146 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
2147 : description="Target accuracy for Z-vector euation solution.", &
2148 59774 : usage="EPS 1.e-6", default_r_val=1.e-6_dp)
2149 59774 : CALL section_add_keyword(section, keyword)
2150 59774 : CALL keyword_release(keyword)
2151 :
2152 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
2153 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
2154 59774 : usage="MAX_ITER 200", default_i_val=50)
2155 59774 : CALL section_add_keyword(section, keyword)
2156 59774 : CALL keyword_release(keyword)
2157 :
2158 : CALL keyword_create( &
2159 : keyword, __LOCATION__, name="PRECONDITIONER", &
2160 : description="Type of preconditioner to be used with all minimization schemes. "// &
2161 : "They differ in effectiveness, cost of construction, cost of application. "// &
2162 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
2163 : usage="PRECONDITIONER FULL_ALL", &
2164 : default_i_val=ot_precond_full_all, &
2165 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
2166 : "NONE"), &
2167 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
2168 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
2169 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
2170 : "make_preconditioner would dominate the total computational cost.", &
2171 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
2172 : "but cheaper to construct, "// &
2173 : "might be somewhat less robust. Recommended for large systems.", &
2174 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
2175 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
2176 : "use for very large systems.", &
2177 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
2178 : "skip preconditioning"), &
2179 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
2180 59774 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
2181 59774 : CALL section_add_keyword(section, keyword)
2182 59774 : CALL keyword_release(keyword)
2183 :
2184 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
2185 : description="Energy gap estimate [a.u.] for preconditioning", &
2186 : usage="ENERGY_GAP 0.1", &
2187 59774 : default_r_val=0.2_dp)
2188 59774 : CALL section_add_keyword(section, keyword)
2189 59774 : CALL keyword_release(keyword)
2190 :
2191 59774 : END SUBROUTINE create_low_scaling_cphf
2192 :
2193 : ! **************************************************************************************************
2194 : !> \brief ...
2195 : !> \param section ...
2196 : ! **************************************************************************************************
2197 59774 : SUBROUTINE create_mp2_potential(section)
2198 : TYPE(section_type), POINTER :: section
2199 :
2200 : TYPE(keyword_type), POINTER :: keyword
2201 :
2202 59774 : CPASSERT(.NOT. ASSOCIATED(section))
2203 : CALL section_create(section, __LOCATION__, name="INTERACTION_POTENTIAL", &
2204 : description="Parameters the interaction potential in computing the biel integrals", &
2205 59774 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
2206 :
2207 59774 : NULLIFY (keyword)
2208 : CALL keyword_create( &
2209 : keyword, __LOCATION__, &
2210 : name="POTENTIAL_TYPE", &
2211 : description="Which interaction potential should be used "// &
2212 : "(Coulomb, TShPSC operator).", &
2213 : usage="POTENTIAL_TYPE TSHPSC", &
2214 : enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), &
2215 : enum_i_vals=(/do_potential_coulomb, &
2216 : do_potential_TShPSC, &
2217 : do_potential_long, &
2218 : do_potential_short, &
2219 : do_potential_truncated, &
2220 : do_potential_mix_cl, &
2221 : do_potential_id/), &
2222 : enum_desc=s2a("Coulomb potential: 1/r", &
2223 : "| Range | TShPSC |"//newline// &
2224 : "| ----- | ------ |"//newline// &
2225 : "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//newline// &
2226 : "| $ R_c < x \leq nR_c $ | "// &
2227 : "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
2228 : "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
2229 : "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
2230 : "(4th order polynomial) | "//newline// &
2231 : "| $ x > nR_c $ | $ 0 $ | "//newline, &
2232 : "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
2233 : "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
2234 : "Truncated Coulomb potential", &
2235 : "Mixed Coulomb/Longrange Coulomb potential", &
2236 : "Delta potential"), &
2237 59774 : default_i_val=do_potential_coulomb)
2238 59774 : CALL section_add_keyword(section, keyword)
2239 59774 : CALL keyword_release(keyword)
2240 :
2241 : CALL keyword_create(keyword, __LOCATION__, name="TRUNCATION_RADIUS", &
2242 : variants=(/"CUTOFF_RADIUS"/), &
2243 : description="Determines truncation radius for the truncated potentials. "// &
2244 : "Only valid when doing truncated calculations", &
2245 : usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, &
2246 : default_r_val=10.0_dp, &
2247 119548 : unit_str="angstrom")
2248 59774 : CALL section_add_keyword(section, keyword)
2249 59774 : CALL keyword_release(keyword)
2250 :
2251 : CALL keyword_create( &
2252 : keyword, __LOCATION__, &
2253 : name="POTENTIAL_DATA", &
2254 : variants=s2a("TShPSC_DATA", "T_C_G_DATA"), &
2255 : description="Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2256 : "evaluation of the evaluation of the truncated potentials", &
2257 : usage="TShPSC_DATA t_sh_p_s_c.dat", &
2258 59774 : default_c_val="t_sh_p_s_c.dat")
2259 59774 : CALL section_add_keyword(section, keyword)
2260 59774 : CALL keyword_release(keyword)
2261 :
2262 : CALL keyword_create( &
2263 : keyword, __LOCATION__, &
2264 : name="OMEGA", &
2265 : description="Range separation parameter for the longrange or shortrange potential. "// &
2266 : "Only valid when longrange or shortrange potential is requested.", &
2267 : usage="OMEGA 0.5", type_of_var=real_t, &
2268 59774 : default_r_val=0.5_dp)
2269 59774 : CALL section_add_keyword(section, keyword)
2270 59774 : CALL keyword_release(keyword)
2271 :
2272 : CALL keyword_create( &
2273 : keyword, __LOCATION__, &
2274 : name="SCALE_COULOMB", &
2275 : description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2276 : "Only valid when mixed potential is requested.", &
2277 : usage="OMEGA 0.5", type_of_var=real_t, &
2278 59774 : default_r_val=1.0_dp)
2279 59774 : CALL section_add_keyword(section, keyword)
2280 59774 : CALL keyword_release(keyword)
2281 :
2282 : CALL keyword_create( &
2283 : keyword, __LOCATION__, &
2284 : name="SCALE_LONGRANGE", &
2285 : description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2286 : "Only valid when mixed potential is requested.", &
2287 : usage="OMEGA 0.5", type_of_var=real_t, &
2288 59774 : default_r_val=1.0_dp)
2289 59774 : CALL section_add_keyword(section, keyword)
2290 59774 : CALL keyword_release(keyword)
2291 :
2292 59774 : END SUBROUTINE create_mp2_potential
2293 :
2294 : ! **************************************************************************************************
2295 : !> \brief ...
2296 : !> \param section ...
2297 : ! **************************************************************************************************
2298 59774 : SUBROUTINE create_ri_section(section)
2299 : TYPE(section_type), POINTER :: section
2300 :
2301 : TYPE(keyword_type), POINTER :: keyword
2302 : TYPE(section_type), POINTER :: subsection
2303 :
2304 59774 : CPASSERT(.NOT. ASSOCIATED(section))
2305 : CALL section_create(section, __LOCATION__, name="RI", &
2306 : description="Parameters influencing resolution of the identity (RI) that is "// &
2307 : "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2308 59774 : n_keywords=6, n_subsections=2, repeats=.FALSE.)
2309 :
2310 59774 : NULLIFY (subsection)
2311 59774 : CALL create_RI_metric_section(subsection)
2312 59774 : CALL section_add_subsection(section, subsection)
2313 59774 : CALL section_release(subsection)
2314 :
2315 59774 : CALL create_opt_ri_basis(subsection)
2316 59774 : CALL section_add_subsection(section, subsection)
2317 59774 : CALL section_release(subsection)
2318 :
2319 59774 : NULLIFY (keyword)
2320 : CALL keyword_create( &
2321 : keyword, __LOCATION__, &
2322 : name="ROW_BLOCK", &
2323 : variants=(/"ROW_BLOCK_SIZE"/), &
2324 : description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2325 : "Default is (ROW_BLOCK=-1) is automatic. "// &
2326 : "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2327 : usage="ROW_BLOCK 512", &
2328 119548 : default_i_val=-1)
2329 59774 : CALL section_add_keyword(section, keyword)
2330 59774 : CALL keyword_release(keyword)
2331 :
2332 : CALL keyword_create( &
2333 : keyword, __LOCATION__, &
2334 : name="COL_BLOCK", &
2335 : variants=(/"COL_BLOCK_SIZE"/), &
2336 : description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2337 : "Default is (COL_BLOCK=-1) is automatic. "// &
2338 : "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2339 : usage="COL_BLOCK 512", &
2340 119548 : default_i_val=-1)
2341 59774 : CALL section_add_keyword(section, keyword)
2342 59774 : CALL keyword_release(keyword)
2343 :
2344 : CALL keyword_create( &
2345 : keyword, __LOCATION__, &
2346 : name="CALC_COND_NUM", &
2347 : variants=(/"CALC_CONDITION_NUMBER"/), &
2348 : description="Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2349 : usage="CALC_COND_NUM", &
2350 : default_l_val=.FALSE., &
2351 119548 : lone_keyword_l_val=.TRUE.)
2352 59774 : CALL section_add_keyword(section, keyword)
2353 59774 : CALL keyword_release(keyword)
2354 :
2355 : CALL keyword_create(keyword, __LOCATION__, name="DO_SVD", &
2356 : description="Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2357 : "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2358 : "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2359 : "potential is employed.", &
2360 : usage="DO_SVD .TRUE.", &
2361 59774 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2362 59774 : CALL section_add_keyword(section, keyword)
2363 59774 : CALL keyword_release(keyword)
2364 :
2365 : CALL keyword_create(keyword, __LOCATION__, name="ERI_BLKSIZE", &
2366 : description="block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2367 : "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2368 : usage="ERI_BLKSIZE", &
2369 : n_var=2, &
2370 59774 : default_i_vals=(/4, 16/))
2371 59774 : CALL section_add_keyword(section, keyword)
2372 59774 : CALL keyword_release(keyword)
2373 :
2374 59774 : END SUBROUTINE create_ri_section
2375 :
2376 : ! **************************************************************************************************
2377 : !> \brief ...
2378 : !> \param section ...
2379 : ! **************************************************************************************************
2380 59774 : SUBROUTINE create_integrals_section(section)
2381 : TYPE(section_type), POINTER :: section
2382 :
2383 : TYPE(keyword_type), POINTER :: keyword
2384 : TYPE(section_type), POINTER :: subsection
2385 :
2386 59774 : CPASSERT(.NOT. ASSOCIATED(section))
2387 : CALL section_create(section, __LOCATION__, name="INTEGRALS", &
2388 : description="Parameters controlling how to compute integrals that are needed "// &
2389 : "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2390 59774 : n_keywords=2, n_subsections=3, repeats=.FALSE.)
2391 :
2392 59774 : NULLIFY (subsection)
2393 59774 : CALL create_eri_mme_section(subsection)
2394 59774 : CALL section_add_subsection(section, subsection)
2395 59774 : CALL section_release(subsection)
2396 :
2397 59774 : CALL create_wfc_gpw(subsection)
2398 59774 : CALL section_add_subsection(section, subsection)
2399 59774 : CALL section_release(subsection)
2400 :
2401 59774 : CALL create_mp2_potential(subsection)
2402 59774 : CALL section_add_subsection(section, subsection)
2403 59774 : CALL section_release(subsection)
2404 :
2405 59774 : NULLIFY (keyword)
2406 : CALL keyword_create(keyword, __LOCATION__, name="ERI_METHOD", &
2407 : description="Method for calculating periodic electron repulsion integrals "// &
2408 : "(MME method is faster but experimental, forces not yet implemented). "// &
2409 : "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2410 : usage="ERI_METHOD MME", &
2411 : enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), &
2412 : enum_i_vals=(/eri_default, do_eri_gpw, do_eri_mme, do_eri_os/), &
2413 : enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2414 : "for MP2 and RI-MP2: GPW in any case).", &
2415 : "Uses Gaussian Plane Wave method [DelBen2013].", &
2416 : "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2417 : "systems with orthorhombic cells).", &
2418 : "Use analytical Obara-Saika method."), &
2419 59774 : default_i_val=eri_default)
2420 59774 : CALL section_add_keyword(section, keyword)
2421 59774 : CALL keyword_release(keyword)
2422 :
2423 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2424 : description="Size of sum range L. ", &
2425 : usage="SIZE_LATTICE_SUM 10", &
2426 59774 : default_i_val=5)
2427 59774 : CALL section_add_keyword(section, keyword)
2428 59774 : CALL keyword_release(keyword)
2429 :
2430 59774 : END SUBROUTINE create_integrals_section
2431 :
2432 : ! **************************************************************************************************
2433 : !> \brief ...
2434 : !> \param section ...
2435 : ! **************************************************************************************************
2436 59774 : SUBROUTINE create_RI_metric_section(section)
2437 : TYPE(section_type), POINTER :: section
2438 :
2439 : TYPE(keyword_type), POINTER :: keyword
2440 :
2441 59774 : CPASSERT(.NOT. ASSOCIATED(section))
2442 : CALL section_create(section, __LOCATION__, name="RI_METRIC", &
2443 : description="Sets up RI metric", &
2444 59774 : repeats=.FALSE.)
2445 :
2446 59774 : NULLIFY (keyword)
2447 : CALL keyword_create( &
2448 : keyword, __LOCATION__, &
2449 : name="POTENTIAL_TYPE", &
2450 : description="Decides which operator/metric is used for resolution of the identity (RI).", &
2451 : usage="POTENTIAL_TYPE DEFAULT", &
2452 : enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), &
2453 : enum_i_vals=(/ri_default, do_potential_coulomb, do_potential_id, do_potential_long, &
2454 : do_potential_short, do_potential_truncated/), &
2455 : enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2456 : "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2457 : "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2458 : "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2459 : "Overlap metric: delta(r).", &
2460 : "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2461 : "Shortrange metric: erfc(omega*r)/r", &
2462 : "Truncated Coulomb metric: if (r < R_c) 1/r else 0. More "// &
2463 : "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2464 59774 : default_i_val=ri_default)
2465 59774 : CALL section_add_keyword(section, keyword)
2466 59774 : CALL keyword_release(keyword)
2467 :
2468 59774 : NULLIFY (keyword)
2469 : CALL keyword_create( &
2470 : keyword, __LOCATION__, &
2471 : name="OMEGA", &
2472 : description="The range parameter for the short/long range operator (in 1/a0).", &
2473 : usage="OMEGA 0.5", &
2474 59774 : default_r_val=0.0_dp)
2475 59774 : CALL section_add_keyword(section, keyword)
2476 59774 : CALL keyword_release(keyword)
2477 :
2478 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
2479 : description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2480 : usage="CUTOFF_RADIUS 3.0", default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2481 59774 : type_of_var=real_t, unit_str="angstrom")
2482 59774 : CALL section_add_keyword(section, keyword)
2483 59774 : CALL keyword_release(keyword)
2484 :
2485 : CALL keyword_create( &
2486 : keyword, __LOCATION__, &
2487 : name="T_C_G_DATA", &
2488 : description="Location of the file t_c_g.dat that contains the data for the "// &
2489 : "evaluation of the truncated gamma function ", &
2490 59774 : default_c_val="t_c_g.dat")
2491 59774 : CALL section_add_keyword(section, keyword)
2492 59774 : CALL keyword_release(keyword)
2493 :
2494 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RANGE", &
2495 : description="The threshold to determine the effective range of the short range "// &
2496 : "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2497 : default_r_val=1.0E-08_dp, &
2498 59774 : repeats=.FALSE.)
2499 59774 : CALL section_add_keyword(section, keyword)
2500 59774 : CALL keyword_release(keyword)
2501 :
2502 59774 : END SUBROUTINE create_RI_metric_section
2503 :
2504 : END MODULE input_cp2k_mp2
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