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
18 : USE cp_eri_mme_interface, ONLY: create_eri_mme_section
19 : USE cp_output_handling, ONLY: add_last_numeric, &
20 : cp_print_key_section_create, &
21 : debug_print_level, &
22 : high_print_level, &
23 : low_print_level, &
24 : medium_print_level, &
25 : silent_print_level
26 : USE cp_units, ONLY: cp_unit_to_cp2k
27 : USE input_constants, ONLY: &
28 : bse_fulldiag, bse_iterdiag, bse_tda, bse_abba, bse_both, &
29 : bse_iter_both_cond, bse_iter_en_cond, bse_iter_res_cond, bse_singlet, &
30 : bse_triplet, do_eri_gpw, do_eri_mme, do_eri_os, do_potential_coulomb, do_potential_id, &
31 : do_potential_long, do_potential_mix_cl, do_potential_short, do_potential_truncated, &
32 : do_potential_tshpsc, eri_default, gaussian, gw_no_print_exx, gw_pade_approx, gw_print_exx, &
33 : gw_read_exx, gw_skip_for_regtest, gw_two_pole_model, kp_weights_W_auto, &
34 : kp_weights_W_tailored, kp_weights_W_uniform, mp2_method_direct, mp2_method_gpw, &
35 : mp2_method_none, numerical, ot_precond_full_all, ot_precond_full_kinetic, &
36 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
37 : ot_precond_s_inverse, ri_default, ri_rpa_g0w0_crossing_bisection, &
38 : ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_z_shot, soc_lda, soc_none, soc_pbe, &
39 : wfc_mm_style_gemm, wfc_mm_style_syrk, z_solver_cg, z_solver_pople, z_solver_richardson, &
40 : z_solver_sd
41 : USE input_cp2k_hfx, ONLY: create_hfx_section
42 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
43 : USE input_keyword_types, ONLY: keyword_create, &
44 : keyword_release, &
45 : keyword_type
46 : USE input_section_types, ONLY: section_add_keyword, &
47 : section_add_subsection, &
48 : section_create, &
49 : section_release, &
50 : section_type
51 : USE input_val_types, ONLY: integer_t, &
52 : real_t
53 : USE kinds, ONLY: dp
54 : USE string_utilities, ONLY: newline, &
55 : s2a
56 : #include "./base/base_uses.f90"
57 :
58 : IMPLICIT NONE
59 : PRIVATE
60 :
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mp2'
62 :
63 : PUBLIC :: create_mp2_section
64 :
65 : CONTAINS
66 :
67 : ! **************************************************************************************************
68 : !> \brief creates the input section for the mp2 part
69 : !> \param section the section to create
70 : !> \author MDB
71 : ! **************************************************************************************************
72 58808 : SUBROUTINE create_mp2_section(section)
73 : TYPE(section_type), POINTER :: section
74 :
75 : TYPE(keyword_type), POINTER :: keyword
76 : TYPE(section_type), POINTER :: print_key, subsection
77 :
78 58808 : CPASSERT(.NOT. ASSOCIATED(section))
79 : CALL section_create(section, __LOCATION__, name="WF_CORRELATION", &
80 : description="Sets up the wavefunction-based correlation methods as MP2, "// &
81 : "RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA). ", &
82 : n_keywords=4, n_subsections=7, repeats=.TRUE., &
83 : citations=(/DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, &
84 588080 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018/))
85 :
86 58808 : NULLIFY (keyword, subsection)
87 :
88 : CALL keyword_create( &
89 : keyword, __LOCATION__, &
90 : name="MEMORY", &
91 : description="Maximum allowed total memory usage during MP2 methods [MiB].", &
92 : usage="MEMORY 1500 ", &
93 58808 : default_r_val=1.024E+3_dp)
94 58808 : CALL section_add_keyword(section, keyword)
95 58808 : CALL keyword_release(keyword)
96 :
97 : CALL keyword_create( &
98 : keyword, __LOCATION__, &
99 : name="E_GAP", &
100 : description="Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). "// &
101 : "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
102 : "In this way, differences of integration grids across different runs are removed as CP2K "// &
103 : "does not include derivatives thereof.", &
104 : usage="E_GAP 0.5", &
105 58808 : default_r_val=-1.0_dp)
106 58808 : CALL section_add_keyword(section, keyword)
107 58808 : CALL keyword_release(keyword)
108 :
109 : CALL keyword_create( &
110 : keyword, __LOCATION__, &
111 : name="E_RANGE", &
112 : description="Energy range (ratio of largest and smallest) energy difference "// &
113 : "of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). "// &
114 : "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
115 : "In this way, differences of integration grids across different runs are removed as CP2K "// &
116 : "does not include derivatives thereof.", &
117 : usage="E_RANGE 10.0", &
118 58808 : default_r_val=-1.0_dp)
119 58808 : CALL section_add_keyword(section, keyword)
120 58808 : CALL keyword_release(keyword)
121 :
122 : CALL keyword_create( &
123 : keyword, __LOCATION__, &
124 : name="SCALE_S", &
125 : description="Scaling factor of the singlet energy component (opposite spin, OS) of the "// &
126 : "MP2, RI-MP2 and SOS-MP2 correlation energy. ", &
127 : usage="SCALE_S 1.0", &
128 58808 : default_r_val=1.0_dp)
129 58808 : CALL section_add_keyword(section, keyword)
130 58808 : CALL keyword_release(keyword)
131 :
132 : CALL keyword_create( &
133 : keyword, __LOCATION__, &
134 : name="SCALE_T", &
135 : description="Scaling factor of the triplet energy component (same spin, SS) of the MP2 "// &
136 : "and RI-MP2 correlation energy.", &
137 : usage="SCALE_T 1.0", &
138 58808 : default_r_val=1.0_dp)
139 58808 : CALL section_add_keyword(section, keyword)
140 58808 : CALL keyword_release(keyword)
141 :
142 : CALL keyword_create( &
143 : keyword, __LOCATION__, &
144 : name="GROUP_SIZE", &
145 : variants=(/"NUMBER_PROC"/), &
146 : description="Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// &
147 : "The group size must be a divisor of the total number of MPI ranks. "// &
148 : "A smaller group size (for example the number of MPI ranks per node) "// &
149 : "accelerates the computation of integrals but a too large group size increases communication costs. "// &
150 : "A too small group size may lead to out of memory.", &
151 : usage="GROUP_SIZE 2", &
152 117616 : default_i_val=1)
153 58808 : CALL section_add_keyword(section, keyword)
154 58808 : CALL keyword_release(keyword)
155 :
156 58808 : NULLIFY (subsection)
157 58808 : CALL create_mp2_details_section(subsection)
158 58808 : CALL section_add_subsection(section, subsection)
159 58808 : CALL section_release(subsection)
160 :
161 58808 : CALL create_ri_mp2(subsection)
162 58808 : CALL section_add_subsection(section, subsection)
163 58808 : CALL section_release(subsection)
164 :
165 58808 : CALL create_ri_rpa(subsection)
166 58808 : CALL section_add_subsection(section, subsection)
167 58808 : CALL section_release(subsection)
168 :
169 58808 : CALL create_ri_laplace(subsection)
170 58808 : CALL section_add_subsection(section, subsection)
171 58808 : CALL section_release(subsection)
172 :
173 : ! here we generate an imag. time subsection to use with RPA or Laplace-SOS-MP2
174 58808 : CALL create_low_scaling(subsection)
175 58808 : CALL section_add_subsection(section, subsection)
176 58808 : CALL section_release(subsection)
177 :
178 58808 : CALL create_ri_section(subsection)
179 58808 : CALL section_add_subsection(section, subsection)
180 58808 : CALL section_release(subsection)
181 :
182 58808 : CALL create_integrals_section(subsection)
183 58808 : CALL section_add_subsection(section, subsection)
184 58808 : CALL section_release(subsection)
185 :
186 58808 : CALL create_canonical_gradients(subsection)
187 58808 : CALL section_add_subsection(section, subsection)
188 58808 : CALL section_release(subsection)
189 :
190 58808 : NULLIFY (print_key)
191 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", &
192 : description="Controls the printing basic info about WFC methods", &
193 58808 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
194 58808 : CALL section_add_subsection(section, print_key)
195 58808 : CALL section_release(print_key)
196 :
197 58808 : END SUBROUTINE create_mp2_section
198 :
199 : ! **************************************************************************************************
200 : !> \brief ...
201 : !> \param section ...
202 : ! **************************************************************************************************
203 58808 : SUBROUTINE create_mp2_details_section(section)
204 : TYPE(section_type), POINTER :: section
205 :
206 : TYPE(keyword_type), POINTER :: keyword
207 :
208 58808 : CPASSERT(.NOT. ASSOCIATED(section))
209 : CALL section_create(section, __LOCATION__, name="MP2", &
210 : description="Parameters influencing MP2 (non-RI).", &
211 58808 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
212 :
213 58808 : NULLIFY (keyword)
214 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
215 : description="Activates MP2 calculations.", &
216 : usage="&MP2 .TRUE.", &
217 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
218 58808 : CALL section_add_keyword(section, keyword)
219 58808 : CALL keyword_release(keyword)
220 :
221 : CALL keyword_create( &
222 : keyword, __LOCATION__, &
223 : name="METHOD", &
224 : citations=(/DelBen2012, DelBen2013/), &
225 : description="Method that is used to compute the MP2 energy.", &
226 : usage="METHOD MP2_GPW", &
227 : enum_c_vals=s2a("NONE", "DIRECT_CANONICAL", "MP2_GPW"), &
228 : enum_i_vals=(/mp2_method_none, mp2_method_direct, mp2_method_gpw/), &
229 : enum_desc=s2a("Skip MP2 calculation.", &
230 : "Use the direct mp2 canonical approach.", &
231 : "Use the GPW approach to MP2."), &
232 176424 : default_i_val=mp2_method_direct)
233 58808 : CALL section_add_keyword(section, keyword)
234 58808 : CALL keyword_release(keyword)
235 :
236 : CALL keyword_create( &
237 : keyword, __LOCATION__, &
238 : name="BIG_SEND", &
239 : description="Influencing the direct canonical MP2 method: Send big "// &
240 : "messages between processes (useful for >48 processors).", &
241 : usage="BIG_SEND", &
242 : default_l_val=.TRUE., &
243 58808 : lone_keyword_l_val=.TRUE.)
244 58808 : CALL section_add_keyword(section, keyword)
245 58808 : CALL keyword_release(keyword)
246 :
247 58808 : END SUBROUTINE create_mp2_details_section
248 :
249 : ! **************************************************************************************************
250 : !> \brief ...
251 : !> \param section ...
252 : ! **************************************************************************************************
253 58808 : SUBROUTINE create_ri_mp2(section)
254 : TYPE(section_type), POINTER :: section
255 :
256 : TYPE(keyword_type), POINTER :: keyword
257 :
258 58808 : CPASSERT(.NOT. ASSOCIATED(section))
259 : CALL section_create(section, __LOCATION__, name="RI_MP2", &
260 : description="Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", &
261 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
262 117616 : citations=(/DelBen2013/))
263 :
264 58808 : NULLIFY (keyword)
265 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
266 : description="Putting the &RI_MP2 section activates RI-MP2 calculation.", &
267 : usage="&RI_MP2 .TRUE.", &
268 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
269 58808 : CALL section_add_keyword(section, keyword)
270 58808 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_SIZE", &
273 : variants=(/"MESSAGE_SIZE"/), &
274 : description="Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// &
275 : "reduces communication but requires more memory. The default (-1) is automatic.", &
276 : usage="BLOCK_SIZE 2", &
277 117616 : default_i_val=-1)
278 58808 : CALL section_add_keyword(section, keyword)
279 58808 : CALL keyword_release(keyword)
280 :
281 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_INTEGRATION_GROUPS", &
282 : description="Sets the number of integration groups of the communication scheme in RI-MP2. "// &
283 : "Integrals will be replicated such that each integration group has all integrals available. "// &
284 : "Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION "// &
285 : "section. Smaller groups reduce the communication costs but increase the memory developments. "// &
286 : "If the provided value is non-positive or not a divisor of the number of subgroups, "// &
287 : "the number of integration groups is determined automatically (default).", &
288 : usage="NUMBER_INTEGRATION_GROUPS 2", &
289 58808 : default_i_val=-1)
290 58808 : CALL section_add_keyword(section, keyword)
291 58808 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create( &
294 : keyword, __LOCATION__, &
295 : name="PRINT_DGEMM_INFO", &
296 : description="Print details about all DGEMM calls.", &
297 : lone_keyword_l_val=.TRUE., &
298 58808 : default_l_val=.FALSE.)
299 58808 : CALL section_add_keyword(section, keyword)
300 58808 : CALL keyword_release(keyword)
301 :
302 58808 : END SUBROUTINE create_ri_mp2
303 :
304 : ! **************************************************************************************************
305 : !> \brief ...
306 : !> \param section ...
307 : ! **************************************************************************************************
308 58808 : SUBROUTINE create_opt_ri_basis(section)
309 : TYPE(section_type), POINTER :: section
310 :
311 : TYPE(keyword_type), POINTER :: keyword
312 :
313 58808 : CPASSERT(.NOT. ASSOCIATED(section))
314 : CALL section_create(section, __LOCATION__, name="OPT_RI_BASIS", &
315 : description="Parameters influencing the optimization of the RI MP2 basis. "// &
316 : "Only exponents of non-contracted auxiliary basis can be optimized. "// &
317 : "An initial RI auxiliary basis has to be specified.", &
318 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
319 117616 : citations=(/DelBen2013/))
320 58808 : NULLIFY (keyword)
321 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
322 : description="Putting the &OPT_RI_BASIS section activates optimization of RI basis.", &
323 : usage="&OPT_RI_BASIS .TRUE.", &
324 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
325 58808 : CALL section_add_keyword(section, keyword)
326 58808 : CALL keyword_release(keyword)
327 :
328 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_I_REL", &
329 : variants=(/"DI_REL"/), &
330 : description="Target accuracy in the relative deviation of the amplitudes calculated with "// &
331 : "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", &
332 : usage="DELTA_I_REL 1.0E-6_dp", &
333 117616 : default_r_val=1.0E-6_dp)
334 58808 : CALL section_add_keyword(section, keyword)
335 58808 : CALL keyword_release(keyword)
336 :
337 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_RI", &
338 : variants=(/"DRI"/), &
339 : description="Target accuracy in the absolute difference between the RI-MP2 "// &
340 : "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", &
341 : usage="DELTA_RI 1.0E-6_dp", &
342 117616 : default_r_val=5.0E-6_dp)
343 58808 : CALL section_add_keyword(section, keyword)
344 58808 : CALL keyword_release(keyword)
345 :
346 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DERIV", &
347 : variants=(/"EPS_NUM_DERIV"/), &
348 : description="The derivatives of the MP2 energy with respect to the "// &
349 : "exponents of the basis are calculated numerically. "// &
350 : "The change in the exponent a_i employed for the numerical evaluation "// &
351 : "is defined as h_i=EPS_DERIV*a_i.", &
352 : usage="EPS_DERIV 1.0E-3_dp", &
353 117616 : default_r_val=1.0E-3_dp)
354 58808 : CALL section_add_keyword(section, keyword)
355 58808 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
358 : variants=(/"MAX_NUM_ITER"/), &
359 : description="Specifies the maximum number of steps in the RI basis optimization.", &
360 : usage="MAX_ITER 100", &
361 117616 : default_i_val=50)
362 58808 : CALL section_add_keyword(section, keyword)
363 58808 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, name="NUM_FUNC", &
366 : description="Specifies the number of function, for each angular momentum (s, p, d ...), "// &
367 : "employed in the automatically generated initial guess. "// &
368 : "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", &
369 : usage="NUM_FUNC {number of s func.} {number of p func.} ...", &
370 58808 : n_var=-1, default_i_vals=(/-1/), type_of_var=integer_t)
371 58808 : CALL section_add_keyword(section, keyword)
372 58808 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SIZE", &
375 : description="Specifies the size of the auxiliary basis set automatically "// &
376 : "generated as initial guess. This will be effective only if RI_AUX_BASIS_SET "// &
377 : "in the KIND section and NUM_FUNC are not specified.", &
378 : usage="BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", &
379 : enum_c_vals=s2a("MEDIUM", "LARGE", "VERY_LARGE"), &
380 : enum_i_vals=(/0, 1, 2/), &
381 58808 : default_i_val=0)
382 58808 : CALL section_add_keyword(section, keyword)
383 58808 : CALL keyword_release(keyword)
384 :
385 58808 : END SUBROUTINE create_opt_ri_basis
386 :
387 : ! **************************************************************************************************
388 : !> \brief ...
389 : !> \param section ...
390 : ! **************************************************************************************************
391 58808 : SUBROUTINE create_ri_laplace(section)
392 : TYPE(section_type), POINTER :: section
393 :
394 : TYPE(keyword_type), POINTER :: keyword
395 :
396 58808 : CPASSERT(.NOT. ASSOCIATED(section))
397 : CALL section_create(section, __LOCATION__, name="RI_SOS_MP2", &
398 : description="Parameters influencing the RI-SOS-MP2-Laplace method", &
399 : n_keywords=3, n_subsections=1, repeats=.FALSE., &
400 117616 : citations=(/DelBen2013/))
401 :
402 58808 : NULLIFY (keyword)
403 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
404 : description="Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.", &
405 : usage="&RI_SOS_MP2 .TRUE.", &
406 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
407 58808 : CALL section_add_keyword(section, keyword)
408 58808 : CALL keyword_release(keyword)
409 :
410 : CALL keyword_create( &
411 : keyword, __LOCATION__, name="QUADRATURE_POINTS", &
412 : variants=(/"LAPLACE_NUM_QUAD_POINTS"/), &
413 : description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
414 : usage="QUADRATURE_POINTS 6", &
415 117616 : default_i_val=5)
416 58808 : CALL section_add_keyword(section, keyword)
417 58808 : CALL keyword_release(keyword)
418 :
419 : CALL keyword_create( &
420 : keyword, __LOCATION__, name="NUM_INTEG_GROUPS", &
421 : description="Number of groups for the integration in the Laplace method. Each groups processes "// &
422 : "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
423 : "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", &
424 : usage="SIZE_INTEG_GROUP 2", &
425 58808 : default_i_val=-1)
426 58808 : CALL section_add_keyword(section, keyword)
427 58808 : CALL keyword_release(keyword)
428 :
429 58808 : END SUBROUTINE create_ri_laplace
430 :
431 : ! **************************************************************************************************
432 : !> \brief ...
433 : !> \param section ...
434 : ! **************************************************************************************************
435 58808 : SUBROUTINE create_canonical_gradients(section)
436 : TYPE(section_type), POINTER :: section
437 :
438 : TYPE(keyword_type), POINTER :: keyword
439 : TYPE(section_type), POINTER :: subsection
440 :
441 58808 : CPASSERT(.NOT. ASSOCIATED(section))
442 : CALL section_create(section, __LOCATION__, name="CANONICAL_GRADIENTS", &
443 : description="Parameters influencing gradient calculations of canonical RI methods. "// &
444 : "Ignored if the IM_TIME section is set.", &
445 58808 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
446 :
447 58808 : NULLIFY (subsection, keyword)
448 58808 : CALL create_cphf(subsection)
449 58808 : CALL section_add_subsection(section, subsection)
450 58808 : CALL section_release(subsection)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CANONICAL", &
453 : description="Threshold under which a given ij or ab pair is considered to be degenerate and "// &
454 : "its contribution to the density matrix is calculated directly. "// &
455 : "Ignored in case of energy-only calculation.", &
456 : usage="EPS_CANONICAL 1.0E-8", type_of_var=real_t, &
457 58808 : default_r_val=1.0E-7_dp)
458 58808 : CALL section_add_keyword(section, keyword)
459 58808 : CALL keyword_release(keyword)
460 :
461 : CALL keyword_create( &
462 : keyword, __LOCATION__, &
463 : name="FREE_HFX_BUFFER", &
464 : description="Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. "// &
465 : "This will be effective only for gradients calculations, since for the energy only "// &
466 : "case, the buffers are released by default. (Right now debugging only).", &
467 : usage="FREE_HFX_BUFFER", &
468 : default_l_val=.TRUE., &
469 58808 : lone_keyword_l_val=.TRUE.)
470 58808 : CALL section_add_keyword(section, keyword)
471 58808 : CALL keyword_release(keyword)
472 :
473 : CALL keyword_create( &
474 : keyword, __LOCATION__, &
475 : name="USE_OLD_GRADIENT_CODE", &
476 : description="Use the original RI-MP2 gradient code.", &
477 : usage="USE_OLD_GRADIENT_CODE T", &
478 : lone_keyword_l_val=.TRUE., &
479 58808 : default_l_val=.TRUE.)
480 58808 : CALL section_add_keyword(section, keyword)
481 58808 : CALL keyword_release(keyword)
482 :
483 : CALL keyword_create( &
484 : keyword, __LOCATION__, &
485 : name="DOT_PRODUCT_BLKSIZE", &
486 : description="Dot products for the calculation of the RPA/SOS-MP2 density matrices "// &
487 : "are calculated in batches of the size given by this keyword. Larger block sizes "// &
488 : "improve the performance but reduce the numerical accuracy. Recommended block sizes are multiples of the number of "// &
489 : "doubles per cache line (usually 8). Ignored with MP2 gradients. Set it to -1 to prevent blocking.", &
490 58808 : default_i_val=-1)
491 58808 : CALL section_add_keyword(section, keyword)
492 58808 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create( &
495 : keyword, __LOCATION__, &
496 : name="MAX_PARALLEL_COMM", &
497 : description="Sets the maximum number of parallel communication steps of the non-blocking communication scheme. "// &
498 : "The number of channels is determined from the available memory. If set to a value smaller than one, "// &
499 : "CP2K will use all memory for communication. A value of one enforces the blocking communication scheme "// &
500 : "increasing the communication costs.", &
501 58808 : default_i_val=2)
502 58808 : CALL section_add_keyword(section, keyword)
503 58808 : CALL keyword_release(keyword)
504 :
505 58808 : END SUBROUTINE create_canonical_gradients
506 :
507 : ! **************************************************************************************************
508 : !> \brief ...
509 : !> \param section ...
510 : ! **************************************************************************************************
511 58808 : SUBROUTINE create_ri_rpa(section)
512 : TYPE(section_type), POINTER :: section
513 :
514 : TYPE(keyword_type), POINTER :: keyword
515 : TYPE(section_type), POINTER :: subsection
516 :
517 58808 : CPASSERT(.NOT. ASSOCIATED(section))
518 : CALL section_create(section, __LOCATION__, name="RI_RPA", &
519 : description="Parameters influencing RI-RPA and GW.", &
520 : n_keywords=8, n_subsections=4, repeats=.FALSE., &
521 176424 : citations=(/DelBen2013, DelBen2015/))
522 :
523 58808 : NULLIFY (keyword, subsection)
524 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
525 : description="Putting the &RI_RPA section activates RI-RPA calculation.", &
526 : usage="&RI_RPA .TRUE.", &
527 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
528 58808 : CALL section_add_keyword(section, keyword)
529 58808 : CALL keyword_release(keyword)
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE_POINTS", &
532 : variants=(/"RPA_NUM_QUAD_POINTS"/), &
533 : description="Number of quadrature points for the numerical integration in the RI-RPA method.", &
534 : usage="QUADRATURE_POINTS 60", &
535 117616 : default_i_val=40)
536 58808 : CALL section_add_keyword(section, keyword)
537 58808 : CALL keyword_release(keyword)
538 :
539 : CALL keyword_create(keyword, __LOCATION__, name="NUM_INTEG_GROUPS", &
540 : description="Number of groups for the integration in the Laplace method. Each groups processes "// &
541 : "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
542 : "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// &
543 : "The default (-1) is automatic.", &
544 : usage="SIZE_INTEG_GROUP 2", &
545 58808 : default_i_val=-1)
546 58808 : CALL section_add_keyword(section, keyword)
547 58808 : CALL keyword_release(keyword)
548 :
549 : CALL keyword_create(keyword, __LOCATION__, &
550 : name="MM_STYLE", &
551 : description="Matrix multiplication style for the Q matrix.", &
552 : usage="MM_STYLE GEMM", &
553 : enum_c_vals=s2a("GEMM", "SYRK"), &
554 : enum_i_vals=(/wfc_mm_style_gemm, wfc_mm_style_syrk/), &
555 : enum_desc=s2a("Use pdgemm: more flops, maybe faster.", &
556 : "Use pdysrk: fewer flops, maybe slower."), &
557 58808 : default_i_val=wfc_mm_style_gemm)
558 58808 : CALL section_add_keyword(section, keyword)
559 58808 : CALL keyword_release(keyword)
560 :
561 : CALL keyword_create( &
562 : keyword, __LOCATION__, &
563 : name="MINIMAX_QUADRATURE", &
564 : variants=(/"MINIMAX"/), &
565 : description="Use the Minimax quadrature scheme for performing the numerical integration. "// &
566 : "Maximum number of quadrature point limited to 20.", &
567 : usage="MINIMAX_QUADRATURE", &
568 : default_l_val=.FALSE., &
569 117616 : lone_keyword_l_val=.TRUE.)
570 58808 : CALL section_add_keyword(section, keyword)
571 58808 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create( &
574 : keyword, __LOCATION__, &
575 : name="RI_AXK", &
576 : variants=(/"AXK"/), &
577 : description="Decide whether to perform an RPA-AXK calculation.", &
578 : usage="RI_AXK", &
579 : default_l_val=.FALSE., &
580 117616 : lone_keyword_l_val=.TRUE.)
581 58808 : CALL section_add_keyword(section, keyword)
582 58808 : CALL keyword_release(keyword)
583 :
584 : CALL keyword_create( &
585 : keyword, __LOCATION__, &
586 : name="RSE", &
587 : variants=(/"SE"/), &
588 : description="Decide whether to add singles correction.", &
589 : usage="RI_AXK", &
590 : default_l_val=.FALSE., &
591 117616 : lone_keyword_l_val=.TRUE.)
592 58808 : CALL section_add_keyword(section, keyword)
593 58808 : CALL keyword_release(keyword)
594 :
595 : CALL keyword_create( &
596 : keyword, __LOCATION__, &
597 : name="ADMM", &
598 : description="Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. "// &
599 : "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
600 : "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
601 : "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. "// &
602 : "If it is a GW bandgap calculations, RI_SIGMA_X can also be used. ", &
603 : usage="ADMM", &
604 : default_l_val=.FALSE., &
605 58808 : lone_keyword_l_val=.TRUE.)
606 58808 : CALL section_add_keyword(section, keyword)
607 58808 : CALL keyword_release(keyword)
608 :
609 : CALL keyword_create( &
610 : keyword, __LOCATION__, &
611 : name="SCALE_RPA", &
612 : description="Scales RPA energy contributions (RPA, AXK).", &
613 : usage="SCALE_RPA 1.0", &
614 58808 : default_r_val=1.0_dp)
615 58808 : CALL section_add_keyword(section, keyword)
616 58808 : CALL keyword_release(keyword)
617 :
618 : CALL keyword_create( &
619 : keyword, __LOCATION__, &
620 : name="PRINT_DGEMM_INFO", &
621 : description="Print details about all DGEMM calls.", &
622 : lone_keyword_l_val=.TRUE., &
623 58808 : default_l_val=.FALSE.)
624 58808 : CALL section_add_keyword(section, keyword)
625 58808 : CALL keyword_release(keyword)
626 :
627 : ! here we generate a hfx subsection to use in the case EXX has to be computed after RPA
628 58808 : CALL create_hfx_section(subsection)
629 58808 : CALL section_add_subsection(section, subsection)
630 58808 : CALL section_release(subsection)
631 :
632 : ! here we generate a G0W0 subsection to use if G0W0 is desired
633 58808 : CALL create_ri_g0w0(subsection)
634 58808 : CALL section_add_subsection(section, subsection)
635 58808 : CALL section_release(subsection)
636 :
637 : ! here we generate a RI_AXK subsection
638 58808 : CALL create_ri_axk(subsection)
639 58808 : CALL section_add_subsection(section, subsection)
640 58808 : CALL section_release(subsection)
641 :
642 58808 : END SUBROUTINE create_ri_rpa
643 :
644 : ! **************************************************************************************************
645 : !> \brief ...
646 : !> \param section ...
647 : ! **************************************************************************************************
648 58808 : SUBROUTINE create_ri_axk(section)
649 : TYPE(section_type), POINTER :: section
650 :
651 : !TYPE(section_type), POINTER :: subsection
652 :
653 58808 : CPASSERT(.NOT. ASSOCIATED(section))
654 : CALL section_create(section, __LOCATION__, name="RI_AXK", &
655 : description="Parameters influencing the RI-RPA-AXK method", &
656 : n_keywords=0, n_subsections=0, repeats=.FALSE., &
657 117616 : citations=(/Bates2013/))
658 :
659 : !NULLIFY (keyword, subsection)
660 :
661 58808 : END SUBROUTINE create_ri_axk
662 :
663 : ! **************************************************************************************************
664 : !> \brief ...
665 : !> \param section ...
666 : ! **************************************************************************************************
667 58808 : SUBROUTINE create_ri_g0w0(section)
668 : TYPE(section_type), POINTER :: section
669 :
670 : TYPE(keyword_type), POINTER :: keyword
671 : TYPE(section_type), POINTER :: subsection
672 :
673 58808 : CPASSERT(.NOT. ASSOCIATED(section))
674 : CALL section_create(section, __LOCATION__, name="GW", &
675 : description="Parameters influencing the RI-G0W0 method", &
676 58808 : n_keywords=24, n_subsections=1, repeats=.FALSE.)
677 :
678 58808 : NULLIFY (keyword, subsection)
679 :
680 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
681 : description="Activates GW calculations.", &
682 : usage="&GW .TRUE.", &
683 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
684 58808 : CALL section_add_keyword(section, keyword)
685 58808 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_OCC", &
688 : variants=(/"CORR_OCC"/), &
689 : description="Number of occupied MOs whose energies are corrected by RI-G0W0. "// &
690 : "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
691 : "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
692 : "storage of RI-G0W0 increase linearly with this number. In case you "// &
693 : "want to correct all occ. MOs, insert either a negative number or "// &
694 : "a number larger than the number of occ. MOs.", &
695 : usage="CORR_OCC 3", &
696 117616 : default_i_val=10)
697 58808 : CALL section_add_keyword(section, keyword)
698 58808 : CALL keyword_release(keyword)
699 :
700 : CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_VIRT", &
701 : variants=(/"CORR_VIRT"/), &
702 : description="Number of virtual MOs whose energies are corrected by RI-G0W0. "// &
703 : "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
704 : "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
705 : "storage of RI-G0W0 increase linearly with this number. In case you "// &
706 : "want to correct all virt. MOs, insert either a negative number or "// &
707 : "a number larger than the number of virt. MOs.", &
708 : usage="CORR_VIRT 3", &
709 117616 : default_i_val=10)
710 58808 : CALL section_add_keyword(section, keyword)
711 58808 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="NUMB_POLES", &
714 : description="Number of poles for the fitting. Usually, two poles are sufficient. ", &
715 : usage="NUMB_POLES 2", &
716 58808 : default_i_val=2)
717 58808 : CALL section_add_keyword(section, keyword)
718 58808 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA_MAX_FIT", &
721 : description="Determines fitting range for the self-energy on the imaginary axis: "// &
722 : "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
723 : "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
724 : usage="OMEGA_MAX_FIT 0.5", &
725 58808 : default_r_val=0.734996_dp)
726 58808 : CALL section_add_keyword(section, keyword)
727 58808 : CALL keyword_release(keyword)
728 :
729 : CALL keyword_create(keyword, __LOCATION__, name="CROSSING_SEARCH", &
730 : description="Determines, how the self_energy is evaluated on the real axis.", &
731 : usage="CROSSING_SEARCH Z_SHOT", &
732 : enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), &
733 : enum_i_vals=(/ri_rpa_g0w0_crossing_z_shot, &
734 : ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection/), &
735 : enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
736 : "Make a Newton-Raphson fix point iteration.", &
737 : "Make a bisection fix point iteration."), &
738 58808 : default_i_val=ri_rpa_g0w0_crossing_newton)
739 58808 : CALL section_add_keyword(section, keyword)
740 58808 : CALL keyword_release(keyword)
741 :
742 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL_OFFSET", &
743 : description="Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
744 : "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
745 : "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
746 : "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
747 : "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
748 : usage="FERMI_LEVEL_OFFSET 1.0E-2", &
749 58808 : default_r_val=2.0E-2_dp)
750 58808 : CALL section_add_keyword(section, keyword)
751 58808 : CALL keyword_release(keyword)
752 :
753 : CALL keyword_create(keyword, __LOCATION__, name="EV_GW_ITER", &
754 : description="Maximum number of iterations for eigenvalue self-consistency cycle. The "// &
755 : "computational effort of GW scales linearly with this number. ", &
756 : usage="EV_GW_ITER 3", &
757 58808 : default_i_val=1)
758 58808 : CALL section_add_keyword(section, keyword)
759 58808 : CALL keyword_release(keyword)
760 :
761 : CALL keyword_create(keyword, __LOCATION__, name="SC_GW0_ITER", &
762 : description="Maximum number of iterations for GW0 self-consistency cycle. The "// &
763 : "computational effort of GW is not much affected by the number of scGW0 cycles. ", &
764 : usage="SC_GW0_ITER 3", &
765 58808 : default_i_val=1)
766 58808 : CALL section_add_keyword(section, keyword)
767 58808 : CALL keyword_release(keyword)
768 :
769 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
770 : description="Target accuracy for the eigenvalue self-consistency. "// &
771 : "If the G0W0 HOMO-LUMO gap differs by less than the "// &
772 : "target accuracy during the iteration, the eigenvalue "// &
773 : "self-consistency cycle stops. Unit: Hartree.", &
774 : usage="EPS_EV_SC_ITER 0.00005", &
775 : default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), &
776 58808 : unit_str="eV")
777 :
778 58808 : CALL section_add_keyword(section, keyword)
779 58808 : CALL keyword_release(keyword)
780 :
781 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_EXX", &
782 : description="Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
783 : "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
784 : "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
785 : "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
786 : "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
787 : "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
788 : "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
789 : "rank for large systems to prevent out of memory. "// &
790 : "Such a high number of OMP threads would slow down the GW calculation "// &
791 : "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
792 : "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
793 : "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
794 : usage="PRINT_EXX TRUE", &
795 : enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), &
796 : enum_i_vals=(/gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest/), &
797 : enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
798 : "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
799 : "the writing has been successful", &
800 : "FALSE is needed if you want to do nothing here.", &
801 : "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
802 : "You have to provide an output file including the exact exchange. This file "// &
803 : "has to be named 'exx.dat'.", &
804 : "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
805 : "self-energy is computed."), &
806 58808 : default_i_val=gw_no_print_exx)
807 58808 : CALL section_add_keyword(section, keyword)
808 58808 : CALL keyword_release(keyword)
809 :
810 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_SELF_ENERGY", &
811 : description="If true, print the self-energy for all levels for real energy "// &
812 : "together with the straight line to see the quasiparticle energy as intersection. "// &
813 : "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", &
814 : usage="SELF_ENERGY", &
815 : default_l_val=.FALSE., &
816 58808 : lone_keyword_l_val=.TRUE.)
817 58808 : CALL section_add_keyword(section, keyword)
818 58808 : CALL keyword_release(keyword)
819 :
820 : CALL keyword_create(keyword, __LOCATION__, name="RI_SIGMA_X", &
821 : description="If true, the exchange self-energy is calculated approximatively with RI. "// &
822 : "If false, the Hartree-Fock implementation in CP2K is used.", &
823 : usage="RI_SIGMA_X", &
824 : default_l_val=.TRUE., &
825 58808 : lone_keyword_l_val=.TRUE.)
826 58808 : CALL section_add_keyword(section, keyword)
827 58808 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST", &
830 : description="List of image charge correction from a previous calculation to be applied in G0W0 "// &
831 : "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
832 : "occupied MOs. The start corresponds to the first corrected GW level.", &
833 : usage="IC_CORR_LIST <REAL> ... <REAL>", &
834 : default_r_vals=(/-1.0_dp/), &
835 58808 : type_of_var=real_t, n_var=-1, unit_str="eV")
836 58808 : CALL section_add_keyword(section, keyword)
837 58808 : CALL keyword_release(keyword)
838 :
839 : CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST_BETA", &
840 : description="IC_CORR_LIST for beta spins in case of open shell calculation.", &
841 : usage="IC_CORR_LIST_BETA <REAL> ... <REAL>", &
842 : default_r_vals=(/-1.0_dp/), &
843 58808 : type_of_var=real_t, n_var=-1, unit_str="eV")
844 58808 : CALL section_add_keyword(section, keyword)
845 58808 : CALL keyword_release(keyword)
846 :
847 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_CORRECTION", &
848 : description="If true, the periodic correction scheme is used employing k-points. "// &
849 : "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
850 : "more accurate than the periodic correction.", &
851 : usage="PERIODIC_CORRECTION", &
852 : default_l_val=.FALSE., &
853 58808 : lone_keyword_l_val=.TRUE.)
854 58808 : CALL section_add_keyword(section, keyword)
855 58808 : CALL keyword_release(keyword)
856 :
857 : CALL keyword_create(keyword, __LOCATION__, name="IMAGE_CHARGE_MODEL", &
858 : variants=(/"IC"/), &
859 : description="If true, an image charge model is applied to mimic the renormalization of "// &
860 : "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
861 : "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
862 : "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
863 : "the normal atoms have to be used.", &
864 : usage="IC TRUE", &
865 : default_l_val=.FALSE., &
866 117616 : lone_keyword_l_val=.TRUE.)
867 58808 : CALL section_add_keyword(section, keyword)
868 58808 : CALL keyword_release(keyword)
869 :
870 : CALL keyword_create(keyword, __LOCATION__, name="ANALYTIC_CONTINUATION", &
871 : description="Defines which type of analytic continuation for the self energy is used", &
872 : usage="ANALYTIC_CONTINUATION", &
873 : enum_c_vals=s2a("TWO_POLE", "PADE"), &
874 : enum_i_vals=(/gw_two_pole_model, gw_pade_approx/), &
875 : enum_desc=s2a("Use 'two-pole' model.", &
876 : "Use Pade approximation."), &
877 58808 : default_i_val=gw_pade_approx)
878 58808 : CALL section_add_keyword(section, keyword)
879 58808 : CALL keyword_release(keyword)
880 :
881 : CALL keyword_create(keyword, __LOCATION__, name="NPARAM_PADE", &
882 : description="Number of parameters for the Pade approximation "// &
883 : "when using the latter for the analytic continuation of the "// &
884 : "self energy. 16 parameters (corresponding to 8 poles) are "// &
885 : "are recommended.", &
886 : usage="NPARAM_PADE 16", &
887 58808 : default_i_val=16)
888 58808 : CALL section_add_keyword(section, keyword)
889 58808 : CALL keyword_release(keyword)
890 :
891 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA_ONLY_SIGMA", &
892 : variants=(/"GAMMA"/), &
893 : description="If true, the correlation self-energy is only computed at the Gamma point. "// &
894 : "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
895 : usage="GAMMA TRUE", &
896 : default_l_val=.FALSE., &
897 117616 : lone_keyword_l_val=.TRUE.)
898 58808 : CALL section_add_keyword(section, keyword)
899 58808 : CALL keyword_release(keyword)
900 :
901 : CALL keyword_create(keyword, __LOCATION__, name="UPDATE_XC_ENERGY", &
902 : description="If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
903 : "is corrected using exact exchange and the RPA correlation energy.", &
904 : usage="UPDATE_XC_ENERGY", &
905 : default_l_val=.FALSE., &
906 58808 : lone_keyword_l_val=.TRUE.)
907 58808 : CALL section_add_keyword(section, keyword)
908 58808 : CALL keyword_release(keyword)
909 :
910 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SELF_ENERGY", &
911 : description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
912 : "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
913 : "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
914 : usage="KPOINTS nx ny nz", repeats=.TRUE., &
915 58808 : n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
916 58808 : CALL section_add_keyword(section, keyword)
917 58808 : CALL keyword_release(keyword)
918 :
919 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
920 : description="Tikhonov regularization for computing weights of the Fourier transform "// &
921 : "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
922 : "grids with 20 or more points and a small range.", &
923 : usage="REGULARIZATION_MINIMAX 1.0E-6", &
924 58808 : default_r_val=0.0_dp)
925 58808 : CALL section_add_keyword(section, keyword)
926 58808 : CALL keyword_release(keyword)
927 :
928 : CALL keyword_create(keyword, __LOCATION__, name="SOC", &
929 : description="Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
930 : "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
931 : "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
932 : "parameters in Table I.", &
933 : usage="SOC", &
934 : enum_c_vals=s2a("NONE", "LDA", "PBE"), &
935 : enum_i_vals=(/soc_none, soc_lda, soc_pbe/), &
936 : enum_desc=s2a("No SOC.", &
937 : "Use parameters from LDA (PADE) pseudopotential.", &
938 : "Use parameters from PBE pseudopotential."), &
939 58808 : default_i_val=soc_none)
940 58808 : CALL section_add_keyword(section, keyword)
941 58808 : CALL keyword_release(keyword)
942 :
943 : CALL keyword_create(keyword, __LOCATION__, name="SOC_ENERGY_WINDOW", &
944 : description="For perturbative SOC calculation, only "// &
945 : "take frontier levels in an energy window "// &
946 : "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
947 : "into account for the diagonalization of H^GW,SOC.", &
948 : usage="SOC_ENERGY_WINDOW 20.0_eV", &
949 : default_r_val=cp_unit_to_cp2k(value=50.0_dp, unit_str="eV"), &
950 58808 : unit_str="eV")
951 58808 : CALL section_add_keyword(section, keyword)
952 58808 : CALL keyword_release(keyword)
953 :
954 : ! here we generate a subsection for the periodic GW correction
955 58808 : CALL create_periodic_gw_correction_section(subsection)
956 58808 : CALL section_add_subsection(section, subsection)
957 58808 : CALL section_release(subsection)
958 :
959 : ! here we generate a subsection for Bethe-Salpeter
960 58808 : CALL create_bse_section(subsection)
961 58808 : CALL section_add_subsection(section, subsection)
962 58808 : CALL section_release(subsection)
963 :
964 : ! here we generate a subsection for image charge calculations
965 58808 : CALL create_ic_section(subsection)
966 58808 : CALL section_add_subsection(section, subsection)
967 58808 : CALL section_release(subsection)
968 :
969 : ! here we generate a subsection for calculating the GW band structures
970 58808 : CALL create_kpoint_set_section(subsection)
971 58808 : CALL section_add_subsection(section, subsection)
972 58808 : CALL section_release(subsection)
973 :
974 : ! here we generate a subsection for additional printing
975 58808 : CALL create_print_section(subsection)
976 58808 : CALL section_add_subsection(section, subsection)
977 58808 : CALL section_release(subsection)
978 :
979 58808 : END SUBROUTINE create_ri_g0w0
980 :
981 : ! **************************************************************************************************
982 : !> \brief ...
983 : !> \param section ...
984 : ! **************************************************************************************************
985 58808 : SUBROUTINE create_print_section(section)
986 : TYPE(section_type), POINTER :: section
987 :
988 : TYPE(keyword_type), POINTER :: keyword
989 : TYPE(section_type), POINTER :: gw_dos_section, print_key
990 :
991 58808 : CPASSERT(.NOT. ASSOCIATED(section))
992 58808 : NULLIFY (print_key, keyword)
993 58808 : NULLIFY (gw_dos_section, keyword)
994 : CALL section_create(section, __LOCATION__, name="PRINT", &
995 : description="Section of possible print options specific for the GW code.", &
996 58808 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
997 :
998 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_BANDGAP", &
999 : description="Prints a local bandgap E_gap(r), derived from the local density of "// &
1000 : "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1001 : print_level=high_print_level, add_last=add_last_numeric, &
1002 : filename="LOCAL_BANDGAP", &
1003 58808 : common_iter_levels=3)
1004 :
1005 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
1006 : description="Energy window in the LDOS for searching the gap.", &
1007 : usage="ENERGY_WINDOW 6.0", &
1008 : default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="eV"), &
1009 58808 : unit_str="eV")
1010 58808 : CALL section_add_keyword(print_key, keyword)
1011 58808 : CALL keyword_release(keyword)
1012 :
1013 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SPACING", &
1014 : description="Energy spacing of the LDOS for searching the gap.", &
1015 : usage="ENERGY_SPACING 0.03", &
1016 : default_r_val=cp_unit_to_cp2k(value=0.03_dp, unit_str="eV"), &
1017 58808 : unit_str="eV")
1018 58808 : CALL section_add_keyword(print_key, keyword)
1019 58808 : CALL keyword_release(keyword)
1020 :
1021 : CALL keyword_create(keyword, __LOCATION__, name="LDOS_THRESHOLD_GAP", &
1022 : description="Relative LDOS threshold that determines the local bandgap.", &
1023 : usage="LDOS_THRESHOLD_GAP 0.1", &
1024 58808 : default_r_val=0.1_dp)
1025 58808 : CALL section_add_keyword(print_key, keyword)
1026 58808 : CALL keyword_release(keyword)
1027 :
1028 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1029 : description="The stride (X,Y,Z) used to write the cube file "// &
1030 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1031 : " 1 number valid for all components.", &
1032 58808 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1033 58808 : CALL section_add_keyword(print_key, keyword)
1034 58808 : CALL keyword_release(keyword)
1035 :
1036 58808 : CALL section_add_subsection(section, print_key)
1037 58808 : CALL section_release(print_key)
1038 :
1039 : CALL section_create(gw_dos_section, __LOCATION__, name="GW_DOS", &
1040 : description="Section for printing the spectral function.", &
1041 58808 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1042 :
1043 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_BOUND", &
1044 : description="Lower bound for GW-DOS in eV.", &
1045 : usage="GW_DOS_LOWER_BOUND -20.0", &
1046 : default_r_val=cp_unit_to_cp2k(value=-20.0_dp, unit_str="eV"), &
1047 58808 : unit_str="eV")
1048 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1049 58808 : CALL keyword_release(keyword)
1050 :
1051 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_BOUND", &
1052 : description="Upper bound for GW-DOS in eV.", &
1053 : usage="GW_DOS_UPPER_BOUND 5.0", &
1054 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1055 58808 : unit_str="eV")
1056 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1057 58808 : CALL keyword_release(keyword)
1058 :
1059 : CALL keyword_create(keyword, __LOCATION__, name="STEP", &
1060 : description="Difference of two consecutive energy levels for GW-DOS.", &
1061 : usage="GW_DOS_PRECISION 0.1", &
1062 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1063 58808 : unit_str="eV")
1064 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1065 58808 : CALL keyword_release(keyword)
1066 :
1067 : CALL keyword_create(keyword, __LOCATION__, name="MIN_LEVEL_SPECTRAL", &
1068 : description="Lowest energy level to print the self energy to files.", &
1069 : usage="MIN_LEVEL_SELF_ENERGY 3", &
1070 58808 : default_i_val=1)
1071 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1072 58808 : CALL keyword_release(keyword)
1073 :
1074 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LEVEL_SPECTRAL", &
1075 : description="Highest energy level to print the self energy to files.", &
1076 : usage="MAX_LEVEL_SELF_ENERGY 6", &
1077 58808 : default_i_val=0)
1078 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1079 58808 : CALL keyword_release(keyword)
1080 :
1081 : CALL keyword_create(keyword, __LOCATION__, name="MIN_LEVEL_SELF_ENERGY", &
1082 : description="Lowest energy level to print the self energy to files.", &
1083 : usage="MIN_LEVEL_SELF_ENERGY 3", &
1084 58808 : default_i_val=1)
1085 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1086 58808 : CALL keyword_release(keyword)
1087 :
1088 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LEVEL_SELF_ENERGY", &
1089 : description="Highest energy level to print the self energy to files.", &
1090 : usage="MAX_LEVEL_SELF_ENERGY 6", &
1091 58808 : default_i_val=0)
1092 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1093 58808 : CALL keyword_release(keyword)
1094 :
1095 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
1096 : description="Broadening parameter for spectral function.", &
1097 : usage="BROADENING 0.001", &
1098 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
1099 58808 : unit_str="eV")
1100 58808 : CALL section_add_keyword(gw_dos_section, keyword)
1101 58808 : CALL keyword_release(keyword)
1102 :
1103 58808 : CALL section_add_subsection(section, gw_dos_section)
1104 58808 : CALL section_release(gw_dos_section)
1105 :
1106 58808 : END SUBROUTINE
1107 :
1108 : ! **************************************************************************************************
1109 : !> \brief ...
1110 : !> \param section ...
1111 : ! **************************************************************************************************
1112 58808 : SUBROUTINE create_periodic_gw_correction_section(section)
1113 : TYPE(section_type), POINTER :: section
1114 :
1115 : TYPE(keyword_type), POINTER :: keyword
1116 :
1117 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1118 : CALL section_create(section, __LOCATION__, name="PERIODIC_CORRECTION", &
1119 : description="Parameters influencing correction for periodic GW. Old method, "// &
1120 : "not recommended to use", &
1121 58808 : n_keywords=12, n_subsections=1, repeats=.FALSE.)
1122 :
1123 58808 : NULLIFY (keyword)
1124 :
1125 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS", &
1126 : description="Specify number of k-points for a single k-point grid. Internally, a "// &
1127 : "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1128 : "point is excluded from the k-point mesh.", &
1129 : usage="KPOINTS nx ny nz", repeats=.TRUE., &
1130 58808 : n_var=3, type_of_var=integer_t, default_i_vals=(/16, 16, 16/))
1131 58808 : CALL section_add_keyword(section, keyword)
1132 58808 : CALL keyword_release(keyword)
1133 :
1134 : CALL keyword_create(keyword, __LOCATION__, name="NUM_KP_GRIDS", &
1135 : description="Number of k-point grids around the Gamma point with different resolution. "// &
1136 : "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1137 : "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1138 : "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1139 : usage="NUM_KP_GRIDS 5", &
1140 58808 : default_i_val=1)
1141 58808 : CALL section_add_keyword(section, keyword)
1142 58808 : CALL keyword_release(keyword)
1143 :
1144 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT", &
1145 : description="If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1146 : "neglected since the Gamma point is not included in the periodic correction.", &
1147 : usage="EPS_KPOINT 1.0E-4", &
1148 58808 : default_r_val=1.0E-05_dp)
1149 58808 : CALL section_add_keyword(section, keyword)
1150 58808 : CALL keyword_release(keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="MO_COEFF_GAMMA", &
1153 : description="If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1154 : "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1155 : "expensive. It should be okay to use the Gamma MO coefficients.", &
1156 : usage="MO_COEFF_GAMMA", &
1157 : default_l_val=.TRUE., &
1158 58808 : lone_keyword_l_val=.TRUE.)
1159 58808 : CALL section_add_keyword(section, keyword)
1160 58808 : CALL keyword_release(keyword)
1161 :
1162 : CALL keyword_create(keyword, __LOCATION__, name="AVERAGE_DEGENERATE_LEVELS", &
1163 : variants=(/"ADL"/), &
1164 : description="If true, the correlation self-energy of degenerate levels is averaged.", &
1165 : usage="AVERAGE_DEGENERATE_LEVELS", &
1166 : default_l_val=.TRUE., &
1167 117616 : lone_keyword_l_val=.TRUE.)
1168 58808 : CALL section_add_keyword(section, keyword)
1169 58808 : CALL keyword_release(keyword)
1170 :
1171 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGENVAL", &
1172 : description="Threshold for considering levels as degenerate. Unit: Hartree.", &
1173 : usage="EPS_EIGENVAL 1.0E-5", &
1174 58808 : default_r_val=2.0E-04_dp)
1175 58808 : CALL section_add_keyword(section, keyword)
1176 58808 : CALL keyword_release(keyword)
1177 :
1178 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATE_KPOINTS", &
1179 : variants=(/"EXTRAPOLATE"/), &
1180 : description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1181 : "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1182 : usage="EXTRAPOLATE_KPOINTS FALSE", &
1183 : default_l_val=.TRUE., &
1184 117616 : lone_keyword_l_val=.TRUE.)
1185 58808 : CALL section_add_keyword(section, keyword)
1186 58808 : CALL keyword_release(keyword)
1187 :
1188 : CALL keyword_create(keyword, __LOCATION__, name="DO_AUX_BAS_GW", &
1189 : description="If true, use a different basis for the periodic correction. This can be necessary "// &
1190 : "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1191 : "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1192 : "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1193 : usage="AUX_BAS_GW TRUE", &
1194 : default_l_val=.FALSE., &
1195 58808 : lone_keyword_l_val=.TRUE.)
1196 58808 : CALL section_add_keyword(section, keyword)
1197 58808 : CALL keyword_release(keyword)
1198 :
1199 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION_AUX_MOS", &
1200 : description="Fraction how many MOs are used in the auxiliary basis.", &
1201 : usage="FRACTION_AUX_MOS 0.6", &
1202 58808 : default_r_val=0.5_dp)
1203 58808 : CALL section_add_keyword(section, keyword)
1204 58808 : CALL keyword_release(keyword)
1205 :
1206 : CALL keyword_create(keyword, __LOCATION__, name="NUM_OMEGA_POINTS", &
1207 : description="Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1208 : "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1209 : usage="NUM_OMEGA_POINTS 200", &
1210 58808 : default_i_val=300)
1211 58808 : CALL section_add_keyword(section, keyword)
1212 58808 : CALL keyword_release(keyword)
1213 :
1214 58808 : END SUBROUTINE
1215 :
1216 : ! **************************************************************************************************
1217 : !> \brief ...
1218 : !> \param section ...
1219 : ! **************************************************************************************************
1220 58808 : SUBROUTINE create_bse_section(section)
1221 : TYPE(section_type), POINTER :: section
1222 :
1223 : TYPE(keyword_type), POINTER :: keyword
1224 : TYPE(section_type), POINTER :: subsection
1225 :
1226 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1227 : CALL section_create(section, __LOCATION__, name="BSE", &
1228 : description="Parameters for a calculation solving the Bethe-Salpeter equation "// &
1229 : "(BSE) for electronic excitations. The full BSE "// &
1230 : "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1231 : "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1232 : "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1233 : "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1234 : "enables of electronic excitation energies $\Omega^{(n)}$. The BSE can be solved by diagonalizing "// &
1235 : "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1236 : "Preliminary reference: Eq. (35) in PRB 92, 045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209", &
1237 58808 : n_keywords=8, n_subsections=2, repeats=.FALSE.)
1238 :
1239 58808 : NULLIFY (keyword)
1240 :
1241 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1242 : description="Activates BSE calculations.", &
1243 : usage="&BSE .TRUE.", &
1244 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1245 58808 : CALL section_add_keyword(section, keyword)
1246 58808 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_CONFIG", &
1249 : description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1250 : usage="SPIN_CONFIG TRIPLET", &
1251 : enum_c_vals=s2a("SINGLET", "TRIPLET"), &
1252 : enum_i_vals=(/bse_singlet, bse_triplet/), &
1253 : enum_desc=s2a("Computes singlet excitations.", &
1254 : "Computes triplet excitations."), &
1255 58808 : default_i_val=bse_singlet)
1256 58808 : CALL section_add_keyword(section, keyword)
1257 58808 : CALL keyword_release(keyword)
1258 :
1259 : CALL keyword_create(keyword, __LOCATION__, name="BSE_DIAG_METHOD", &
1260 : description="Method for BSE calculations. "// &
1261 : "Choose between full or iterative diagonalization.", &
1262 : usage="&BSE_DIAG_METHOD FULLDIAG", &
1263 : enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), &
1264 : enum_i_vals=(/bse_fulldiag, bse_iterdiag/), &
1265 : enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1266 : "Iterative diagonalization has not been implemented yet."), &
1267 58808 : default_i_val=bse_fulldiag)
1268 58808 : CALL section_add_keyword(section, keyword)
1269 58808 : CALL keyword_release(keyword)
1270 :
1271 : CALL keyword_create(keyword, __LOCATION__, name="BSE_APPROX", &
1272 : description="Level of approximation applied to BSE calculations. "// &
1273 : "Choose between Tamm Dancoff approximation (TDA) and diagonalization of the full ABBA-matrix.", &
1274 : usage="&BSE_APPROX TDA", &
1275 : enum_c_vals=s2a("TDA", "ABBA", "BOTH"), &
1276 : enum_i_vals=(/bse_tda, bse_abba, bse_both/), &
1277 : enum_desc=s2a("The TDA is applied, i.e. B=0.", &
1278 : "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1279 : "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1280 58808 : default_i_val=bse_tda)
1281 58808 : CALL section_add_keyword(section, keyword)
1282 58808 : CALL keyword_release(keyword)
1283 :
1284 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_OCC", &
1285 : description="Removing all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1286 : "to HOMO level larger than the given energy cutoff, i.e. "// &
1287 : "$\epsilon_{\mathrm{HOMO}}-\epsilon_a>\mathtt{ENERGY\_CUTOFF\_OCC}$. "// &
1288 : "Can be used to accelerate runtime and reduce memory consumption.", &
1289 : usage="ENERGY_CUTOFF_OCC 10.0", unit_str="eV", &
1290 58808 : type_of_var=real_t, default_r_val=-1.0_dp)
1291 58808 : CALL section_add_keyword(section, keyword)
1292 58808 : CALL keyword_release(keyword)
1293 :
1294 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_VIRT", &
1295 : description="Removing all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1296 : "to LUMO level larger than the given energy cutoff, i.e. "// &
1297 : "$\epsilon_i-\epsilon_{\mathrm{LUMO}}>\mathtt{ENERGY\_CUTOFF\_VIRT}$. "// &
1298 : "Can be used to accelerate runtime and reduce memory consumption.", &
1299 : usage="ENERGY_CUTOFF_VIRT 10.0", unit_str="eV", &
1300 58808 : type_of_var=real_t, default_r_val=-1.0_dp)
1301 58808 : CALL section_add_keyword(section, keyword)
1302 58808 : CALL keyword_release(keyword)
1303 :
1304 : CALL keyword_create(keyword, __LOCATION__, name="BSE_DEBUG_PRINT", &
1305 : description="Activates debug print statements in the BSE calculation.", &
1306 : usage="&BSE_DEBUG_PRINT .TRUE.", &
1307 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1308 58808 : CALL section_add_keyword(section, keyword)
1309 58808 : CALL keyword_release(keyword)
1310 :
1311 : CALL keyword_create(keyword, __LOCATION__, name="NUM_PRINT_EXC", &
1312 : description="Number of printed excitation energies. Does not affect computation time.", &
1313 : usage="NUM_PRINT_EXC 10", &
1314 58808 : default_i_val=10)
1315 58808 : CALL section_add_keyword(section, keyword)
1316 58808 : CALL keyword_release(keyword)
1317 :
1318 : CALL keyword_create(keyword, __LOCATION__, name="EPS_X", &
1319 : description="Threshold for printing contributions of singleparticle "// &
1320 : "transitions, i.e. elements of the eigenvector $X_{ia}^{(n)}$.", &
1321 : usage="EPS_X 0.1", &
1322 58808 : type_of_var=real_t, default_r_val=0.1_dp)
1323 58808 : CALL section_add_keyword(section, keyword)
1324 58808 : CALL keyword_release(keyword)
1325 :
1326 58808 : NULLIFY (subsection)
1327 58808 : CALL create_bse_iterat_section(subsection)
1328 58808 : CALL section_add_subsection(section, subsection)
1329 58808 : CALL section_release(subsection)
1330 :
1331 58808 : END SUBROUTINE
1332 :
1333 : ! **************************************************************************************************
1334 : !> \brief ...
1335 : !> \param section ...
1336 : ! **************************************************************************************************
1337 58808 : SUBROUTINE create_bse_iterat_section(section)
1338 : TYPE(section_type), POINTER :: section
1339 :
1340 : TYPE(keyword_type), POINTER :: keyword
1341 :
1342 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1343 : CALL section_create(section, __LOCATION__, name="BSE_ITERAT", &
1344 : description="Parameters influencing the iterative Bethe-Salpeter calculation. "// &
1345 : "The iterative solver has not been fully implemented yet.", &
1346 58808 : n_keywords=9, n_subsections=0, repeats=.FALSE.)
1347 :
1348 58808 : NULLIFY (keyword)
1349 :
1350 : CALL keyword_create(keyword, __LOCATION__, name="DAVIDSON_ABORT_COND", &
1351 : description="Desired abortion condition for Davidson solver", &
1352 : usage="DAVIDSON_ABORT_COND OR", &
1353 : enum_c_vals=s2a("EN", "RES", "OR"), &
1354 : enum_i_vals=(/bse_iter_en_cond, bse_iter_res_cond, bse_iter_both_cond/), &
1355 : enum_desc=s2a("Uses energy threshold for successfully exiting solver.", &
1356 : "Uses residual threshold for successfully exiting solver.", &
1357 : "Uses either energy or residual threshold for successfully exiting solver."), &
1358 58808 : default_i_val=bse_iter_en_cond)
1359 58808 : CALL section_add_keyword(section, keyword)
1360 58808 : CALL keyword_release(keyword)
1361 :
1362 : CALL keyword_create(keyword, __LOCATION__, name="NUM_EXC_EN", &
1363 : description="Number of lowest excitation energies to be computed.", &
1364 : usage="NUM_EXC_EN 3", &
1365 58808 : default_i_val=3)
1366 58808 : CALL section_add_keyword(section, keyword)
1367 58808 : CALL keyword_release(keyword)
1368 :
1369 : CALL keyword_create(keyword, __LOCATION__, name="NUM_ADD_START_Z_SPACE", &
1370 : description="Determines the initial dimension of the subspace as "// &
1371 : "dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1372 : usage="NUM_ADD_START_Z_SPACE 1", &
1373 58808 : default_i_val=0)
1374 58808 : CALL section_add_keyword(section, keyword)
1375 58808 : CALL keyword_release(keyword)
1376 :
1377 : CALL keyword_create(keyword, __LOCATION__, name="FAC_MAX_Z_SPACE", &
1378 : description="Factor to determine maximum dimension of the Davidson subspace. "// &
1379 : "dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE", &
1380 : usage="FAC_MAX_Z_SPACE 5", &
1381 58808 : default_i_val=5)
1382 58808 : CALL section_add_keyword(section, keyword)
1383 58808 : CALL keyword_release(keyword)
1384 :
1385 : CALL keyword_create(keyword, __LOCATION__, name="NUM_NEW_T", &
1386 : description="Number of new t vectors added. "// &
1387 : "Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1388 : usage="NUM_NEW_T 4", &
1389 58808 : default_i_val=1)
1390 58808 : CALL section_add_keyword(section, keyword)
1391 58808 : CALL keyword_release(keyword)
1392 :
1393 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RES", &
1394 : description="Threshold for stopping the iteration for computing the transition energies. "// &
1395 : "If the residuals inside the Davidson space change by less than EPS_RES (in eV), the iteration "// &
1396 : "stops.", &
1397 : usage="EPS_RES 0.001", unit_str="eV", &
1398 58808 : type_of_var=real_t, default_r_val=0.001_dp)
1399 58808 : CALL section_add_keyword(section, keyword)
1400 58808 : CALL keyword_release(keyword)
1401 :
1402 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EXC_EN", &
1403 : description="Threshold for stopping the iteration for computing the transition energies. "// &
1404 : "If the desired excitation energies change by less than EPS_EXC_EN (in eV), the iteration "// &
1405 : "stops.", &
1406 : usage="EPS_EXC_EN 0.001", unit_str="eV", &
1407 58808 : type_of_var=real_t, default_r_val=0.001_dp)
1408 58808 : CALL section_add_keyword(section, keyword)
1409 58808 : CALL keyword_release(keyword)
1410 :
1411 : CALL keyword_create(keyword, __LOCATION__, name="NUM_DAVIDSON_ITER", &
1412 : description="Maximum number of iterations for determining the transition energies.", &
1413 : usage="MAX_ITER 100", &
1414 58808 : default_i_val=100)
1415 58808 : CALL section_add_keyword(section, keyword)
1416 58808 : CALL keyword_release(keyword)
1417 :
1418 : CALL keyword_create(keyword, __LOCATION__, name="Z_SPACE_ENERGY_CUTOFF", &
1419 : description="Cutoff (in eV) for maximal energy difference entering the A matrix. "// &
1420 : "Per default and for negative values, there is no cutoff applied.", &
1421 : usage="Z_SPACE_ENERGY_CUTOFF 60", unit_str="eV", &
1422 58808 : type_of_var=real_t, default_r_val=-1.0_dp)
1423 58808 : CALL section_add_keyword(section, keyword)
1424 58808 : CALL keyword_release(keyword)
1425 58808 : END SUBROUTINE
1426 :
1427 : ! **************************************************************************************************
1428 : !> \brief ...
1429 : !> \param section ...
1430 : ! **************************************************************************************************
1431 58808 : SUBROUTINE create_ic_section(section)
1432 : TYPE(section_type), POINTER :: section
1433 :
1434 : TYPE(keyword_type), POINTER :: keyword
1435 :
1436 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1437 : CALL section_create(section, __LOCATION__, name="IC", &
1438 : description="Parameters influencing the image charge correction. "// &
1439 : "The image plane is always an xy plane, so adjust the molecule according "// &
1440 : "to that. ", &
1441 58808 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1442 :
1443 58808 : NULLIFY (keyword)
1444 :
1445 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_IC_LIST", &
1446 : description="If true, the image charge correction values are printed in a list, "// &
1447 : "such that it can be used as input for a subsequent evGW calculation.", &
1448 : usage="PRINT_IC_VALUES", &
1449 : default_l_val=.FALSE., &
1450 58808 : lone_keyword_l_val=.TRUE.)
1451 58808 : CALL section_add_keyword(section, keyword)
1452 58808 : CALL keyword_release(keyword)
1453 :
1454 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIST", &
1455 : description="Threshold where molecule and image molecule have to coincide. ", &
1456 : usage="EPS_DIST 0.1", unit_str="angstrom", &
1457 58808 : type_of_var=real_t, default_r_val=3.0E-02_dp, repeats=.FALSE.)
1458 58808 : CALL section_add_keyword(section, keyword)
1459 58808 : CALL keyword_release(keyword)
1460 :
1461 58808 : END SUBROUTINE
1462 :
1463 : ! **************************************************************************************************
1464 : !> \brief ...
1465 : !> \param section ...
1466 : ! **************************************************************************************************
1467 58808 : SUBROUTINE create_low_scaling(section)
1468 : TYPE(section_type), POINTER :: section
1469 :
1470 : TYPE(keyword_type), POINTER :: keyword
1471 : TYPE(section_type), POINTER :: subsection
1472 :
1473 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1474 : CALL section_create( &
1475 : section, __LOCATION__, name="LOW_SCALING", &
1476 : description="Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1477 : "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1478 : "SORT_BASIS EXP should be specified in DFT section.", &
1479 58808 : n_keywords=12, n_subsections=2, repeats=.FALSE.)
1480 :
1481 58808 : NULLIFY (keyword)
1482 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1483 : description="Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
1484 : usage="&LOW_SCALING .TRUE.", &
1485 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1486 58808 : CALL section_add_keyword(section, keyword)
1487 58808 : CALL keyword_release(keyword)
1488 :
1489 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
1490 : description="Reduces memory for sparse tensor contractions by this factor. "// &
1491 : "A high value leads to some loss of performance. "// &
1492 : "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
1493 : "but does not reduce storage of '3c ints'.", &
1494 : usage="MEMORY_CUT 16", &
1495 58808 : default_i_val=5)
1496 58808 : CALL section_add_keyword(section, keyword)
1497 58808 : CALL keyword_release(keyword)
1498 :
1499 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_INFO", &
1500 : description="Decide whether to print memory info on the sparse matrices.", &
1501 : usage="MEMORY_INFO", &
1502 : default_l_val=.FALSE., &
1503 58808 : lone_keyword_l_val=.TRUE.)
1504 58808 : CALL section_add_keyword(section, keyword)
1505 58808 : CALL keyword_release(keyword)
1506 :
1507 : CALL keyword_create( &
1508 : keyword, __LOCATION__, name="EPS_FILTER", &
1509 : description="Determines a threshold for the DBCSR based multiply. "// &
1510 : "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
1511 : usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1512 58808 : default_r_val=1.0E-9_dp)
1513 58808 : CALL section_add_keyword(section, keyword)
1514 58808 : CALL keyword_release(keyword)
1515 :
1516 : CALL keyword_create( &
1517 : keyword, __LOCATION__, name="EPS_FILTER_FACTOR", &
1518 : description="Multiply EPS_FILTER with this factor to determine filter epsilon "// &
1519 : "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
1520 : "Default should be kept.", &
1521 : type_of_var=real_t, &
1522 58808 : default_r_val=10.0_dp)
1523 58808 : CALL section_add_keyword(section, keyword)
1524 58808 : CALL keyword_release(keyword)
1525 :
1526 : CALL keyword_create( &
1527 : keyword, __LOCATION__, &
1528 : name="EPS_STORAGE_SCALING", &
1529 : variants=(/"EPS_STORAGE"/), &
1530 : description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
1531 : "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
1532 117616 : default_r_val=1.0E-3_dp)
1533 58808 : CALL section_add_keyword(section, keyword)
1534 58808 : CALL keyword_release(keyword)
1535 :
1536 : CALL keyword_create( &
1537 : keyword, __LOCATION__, &
1538 : name="DO_KPOINTS", &
1539 : description="Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
1540 : "cubic RPA.", &
1541 : usage="DO_KPOINTS", &
1542 : default_l_val=.FALSE., &
1543 58808 : lone_keyword_l_val=.TRUE.)
1544 58808 : CALL section_add_keyword(section, keyword)
1545 58808 : CALL keyword_release(keyword)
1546 :
1547 : CALL keyword_create( &
1548 : keyword, __LOCATION__, name="KPOINTS", &
1549 : description="Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
1550 : "For periodic calculations, kpoints are used for the density response, the "// &
1551 : "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
1552 : "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
1553 : usage="KPOINTS N_x N_y N_z", &
1554 58808 : n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/))
1555 58808 : CALL section_add_keyword(section, keyword)
1556 58808 : CALL keyword_release(keyword)
1557 :
1558 : CALL keyword_create( &
1559 : keyword, __LOCATION__, &
1560 : name="KPOINT_WEIGHTS_W", &
1561 : description="For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
1562 : "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
1563 : "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
1564 : "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
1565 : usage="KPOINT_WEIGHTS_W AUTO", &
1566 : enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), &
1567 : enum_i_vals=(/kp_weights_W_tailored, kp_weights_W_auto, kp_weights_W_uniform/), &
1568 : enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// &
1569 : "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
1570 : "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
1571 : "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
1572 : "weights for correlation self-energy).", &
1573 : "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
1574 58808 : default_i_val=kp_weights_W_uniform)
1575 58808 : CALL section_add_keyword(section, keyword)
1576 58808 : CALL keyword_release(keyword)
1577 :
1578 : CALL keyword_create( &
1579 : keyword, __LOCATION__, &
1580 : name="EXPONENT_TAILORED_WEIGHTS", &
1581 : description="Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
1582 : "TAILORED' is chosen.", &
1583 : usage="EXPONENT_TAILORED_WEIGHTS -2", &
1584 58808 : default_r_val=-2.0_dp)
1585 58808 : CALL section_add_keyword(section, keyword)
1586 58808 : CALL keyword_release(keyword)
1587 :
1588 : CALL keyword_create( &
1589 : keyword, __LOCATION__, &
1590 : name="REGULARIZATION_RI", &
1591 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
1592 : "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
1593 : "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
1594 : usage="REGULARIZATION_RI 1.0E-4", &
1595 58808 : default_r_val=0.0_dp)
1596 58808 : CALL section_add_keyword(section, keyword)
1597 58808 : CALL keyword_release(keyword)
1598 :
1599 : CALL keyword_create( &
1600 : keyword, __LOCATION__, &
1601 : name="EPS_EIGVAL_S", &
1602 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1603 : "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
1604 : usage="EPS_EIGVAL_S 1.0E-3", &
1605 58808 : default_r_val=0.0_dp)
1606 58808 : CALL section_add_keyword(section, keyword)
1607 58808 : CALL keyword_release(keyword)
1608 :
1609 : CALL keyword_create( &
1610 : keyword, __LOCATION__, &
1611 : name="EPS_EIGVAL_S_GAMMA", &
1612 : description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1613 : "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
1614 : usage="EPS_EIGVAL_S 1.0E-3", &
1615 58808 : default_r_val=0.0_dp)
1616 58808 : CALL section_add_keyword(section, keyword)
1617 58808 : CALL keyword_release(keyword)
1618 :
1619 : CALL keyword_create( &
1620 : keyword, __LOCATION__, &
1621 : name="MAKE_CHI_POS_DEFINITE", &
1622 : description="If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
1623 : "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
1624 : "Cholesky decomposition of epsilon(iw,k) fails.", &
1625 : usage="MAKE_CHI_POS_DEFINITE", &
1626 : default_l_val=.TRUE., &
1627 58808 : lone_keyword_l_val=.TRUE.)
1628 58808 : CALL section_add_keyword(section, keyword)
1629 58808 : CALL keyword_release(keyword)
1630 :
1631 : CALL keyword_create( &
1632 : keyword, __LOCATION__, &
1633 : name="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1634 : description="If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
1635 : "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
1636 : "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
1637 : "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
1638 : usage="MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1639 : default_l_val=.FALSE., &
1640 58808 : lone_keyword_l_val=.TRUE.)
1641 58808 : CALL section_add_keyword(section, keyword)
1642 58808 : CALL keyword_release(keyword)
1643 :
1644 : CALL keyword_create( &
1645 : keyword, __LOCATION__, &
1646 : name="DO_EXTRAPOLATE_KPOINTS", &
1647 : description="If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
1648 : "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
1649 : "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
1650 : usage="DO_EXTRAPOLATE_KPOINTS FALSE", &
1651 : default_l_val=.TRUE., &
1652 58808 : lone_keyword_l_val=.TRUE.)
1653 58808 : CALL section_add_keyword(section, keyword)
1654 58808 : CALL keyword_release(keyword)
1655 :
1656 : CALL keyword_create( &
1657 : keyword, __LOCATION__, &
1658 : name="TRUNC_COULOMB_RI_X", &
1659 : description="If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
1660 : "periodic GW.", &
1661 : usage="TRUNC_COULOMB_RI_X", &
1662 : default_l_val=.TRUE., &
1663 58808 : lone_keyword_l_val=.TRUE.)
1664 58808 : CALL section_add_keyword(section, keyword)
1665 58808 : CALL keyword_release(keyword)
1666 :
1667 : CALL keyword_create( &
1668 : keyword, __LOCATION__, &
1669 : name="REL_CUTOFF_TRUNC_COULOMB_RI_X", &
1670 : description="Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
1671 : "good choice; still needs to be evaluated for RI schemes. ", &
1672 : usage="REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
1673 58808 : default_r_val=0.5_dp)
1674 58808 : CALL section_add_keyword(section, keyword)
1675 58808 : CALL keyword_release(keyword)
1676 :
1677 : CALL keyword_create( &
1678 : keyword, __LOCATION__, &
1679 : name="KEEP_QUADRATURE", &
1680 : variants=s2a("KEEP_WEIGHTS", "KEEP_QUAD", "KEEP_WEIGHT"), &
1681 : description="Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
1682 : "the run. Allows to have consistent force evaluations.", &
1683 : usage="KEEP_QUADRATURE", &
1684 : default_l_val=.TRUE., &
1685 58808 : lone_keyword_l_val=.TRUE.)
1686 58808 : CALL section_add_keyword(section, keyword)
1687 58808 : CALL keyword_release(keyword)
1688 :
1689 : CALL keyword_create( &
1690 : keyword, __LOCATION__, &
1691 : name="K_MESH_G_FACTOR", &
1692 : description="The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
1693 : "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
1694 : "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
1695 : "non-periodic).", &
1696 58808 : default_i_val=1)
1697 58808 : CALL section_add_keyword(section, keyword)
1698 58808 : CALL keyword_release(keyword)
1699 :
1700 : CALL keyword_create( &
1701 : keyword, __LOCATION__, &
1702 : name="MIN_BLOCK_SIZE", &
1703 : description="Minimum tensor block size. Adjusting this value may have minor effect on "// &
1704 : "performance but default should be good enough.", &
1705 58808 : default_i_val=5)
1706 58808 : CALL section_add_keyword(section, keyword)
1707 58808 : CALL keyword_release(keyword)
1708 :
1709 : CALL keyword_create( &
1710 : keyword, __LOCATION__, &
1711 : name="MIN_BLOCK_SIZE_MO", &
1712 : description="Tensor block size for MOs. Only relevant for GW calculations. "// &
1713 : "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
1714 : "set this parameter to a smaller number if GW runs out of memory. "// &
1715 : "Otherwise the default should not be changed.", &
1716 58808 : default_i_val=64)
1717 58808 : CALL section_add_keyword(section, keyword)
1718 58808 : CALL keyword_release(keyword)
1719 :
1720 58808 : NULLIFY (subsection)
1721 58808 : CALL create_low_scaling_cphf(subsection)
1722 58808 : CALL section_add_subsection(section, subsection)
1723 58808 : CALL section_release(subsection)
1724 :
1725 58808 : END SUBROUTINE
1726 :
1727 : ! **************************************************************************************************
1728 : !> \brief ...
1729 : !> \param section ...
1730 : ! **************************************************************************************************
1731 58808 : SUBROUTINE create_wfc_gpw(section)
1732 : TYPE(section_type), POINTER :: section
1733 :
1734 : TYPE(keyword_type), POINTER :: keyword
1735 :
1736 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1737 : CALL section_create(section, __LOCATION__, name="WFC_GPW", &
1738 : description="Parameters for the GPW approach in Wavefunction-based Correlation methods", &
1739 58808 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1740 :
1741 58808 : NULLIFY (keyword)
1742 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
1743 : description="Determines a threshold for the GPW based integration", &
1744 : usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
1745 58808 : default_r_val=1.0E-8_dp)
1746 58808 : CALL section_add_keyword(section, keyword)
1747 58808 : CALL keyword_release(keyword)
1748 :
1749 : CALL keyword_create( &
1750 : keyword, __LOCATION__, name="EPS_FILTER", &
1751 : description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
1752 : "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
1753 : usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
1754 58808 : default_r_val=1.0E-9_dp)
1755 58808 : CALL section_add_keyword(section, keyword)
1756 58808 : CALL keyword_release(keyword)
1757 :
1758 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
1759 : description="The cutoff of the finest grid level in the MP2 gpw integration.", &
1760 : usage="CUTOFF 300", type_of_var=real_t, &
1761 58808 : default_r_val=300.0_dp)
1762 58808 : CALL section_add_keyword(section, keyword)
1763 58808 : CALL keyword_release(keyword)
1764 :
1765 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1766 : variants=(/"RELATIVE_CUTOFF"/), &
1767 : description="Determines the grid at which a Gaussian is mapped.", &
1768 : usage="REL_CUTOFF 50", type_of_var=real_t, &
1769 117616 : default_r_val=50.0_dp)
1770 58808 : CALL section_add_keyword(section, keyword)
1771 58808 : CALL keyword_release(keyword)
1772 :
1773 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
1774 : variants=(/"IOLEVEL"/), &
1775 : description="How much output is written by the individual groups.", &
1776 : usage="PRINT_LEVEL HIGH", &
1777 : default_i_val=silent_print_level, enum_c_vals= &
1778 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
1779 : enum_desc=s2a("Almost no output", &
1780 : "Little output", "Quite some output", "Lots of output", &
1781 : "Everything is written out, useful for debugging purposes only"), &
1782 : enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
1783 117616 : high_print_level, debug_print_level/))
1784 58808 : CALL section_add_keyword(section, keyword)
1785 58808 : CALL keyword_release(keyword)
1786 :
1787 : CALL keyword_create( &
1788 : keyword, __LOCATION__, name="EPS_PGF_ORB_S", &
1789 : description="Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
1790 : "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
1791 : usage="EPS_PGF_ORB_S 1.0E-10 ", type_of_var=real_t, &
1792 58808 : default_r_val=1.0E-10_dp)
1793 58808 : CALL section_add_keyword(section, keyword)
1794 58808 : CALL keyword_release(keyword)
1795 :
1796 58808 : END SUBROUTINE create_wfc_gpw
1797 :
1798 : ! **************************************************************************************************
1799 : !> \brief ...
1800 : !> \param section ...
1801 : ! **************************************************************************************************
1802 58808 : SUBROUTINE create_cphf(section)
1803 : TYPE(section_type), POINTER :: section
1804 :
1805 : TYPE(keyword_type), POINTER :: keyword
1806 :
1807 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1808 : CALL section_create( &
1809 : section, __LOCATION__, name="CPHF", &
1810 : description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
1811 : n_keywords=2, n_subsections=0, repeats=.FALSE., &
1812 117616 : citations=(/DelBen2013/))
1813 :
1814 58808 : NULLIFY (keyword)
1815 :
1816 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1817 : variants=(/"MAX_NUM_ITER"/), &
1818 : description="Maximum number of iterations allowed for the solution of the Z-vector equations.", &
1819 : usage="MAX_ITER 50", &
1820 117616 : default_i_val=30)
1821 58808 : CALL section_add_keyword(section, keyword)
1822 58808 : CALL keyword_release(keyword)
1823 :
1824 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
1825 : description="Restart iteration every given number of steps.", &
1826 : usage="RESTART_EVERY 5", &
1827 58808 : default_i_val=5)
1828 58808 : CALL section_add_keyword(section, keyword)
1829 58808 : CALL keyword_release(keyword)
1830 :
1831 : CALL keyword_create(keyword, __LOCATION__, name="SOLVER_METHOD", &
1832 : description="Chose solver of the z-vector equations.", &
1833 : usage="SOLVER_METHOD POPLE", enum_c_vals= &
1834 : s2a("POPLE", "CG", "RICHARDSON", "SD"), &
1835 : enum_desc=s2a("Pople's method (Default).", &
1836 : "Conjugated gradient method (equivalent to Pople).", &
1837 : "Richardson iteration", &
1838 : "Steepest Descent iteration"), &
1839 : enum_i_vals=(/z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd/), &
1840 58808 : default_i_val=z_solver_pople)
1841 58808 : CALL section_add_keyword(section, keyword)
1842 58808 : CALL keyword_release(keyword)
1843 :
1844 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
1845 : description="Convergence threshold for the solution of the Z-vector equations. "// &
1846 : "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
1847 : "convergence is achieved when |Ax-b|<=EPS_CONV.", &
1848 : usage="EPS_CONV 1.0E-6", type_of_var=real_t, &
1849 58808 : default_r_val=1.0E-4_dp)
1850 58808 : CALL section_add_keyword(section, keyword)
1851 58808 : CALL keyword_release(keyword)
1852 :
1853 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_STEP_SIZE", &
1854 : description="Scaling factor of each step.", &
1855 : usage="SCALE_STEP_SIZE 1.0", &
1856 58808 : default_r_val=1.0_dp)
1857 58808 : CALL section_add_keyword(section, keyword)
1858 58808 : CALL keyword_release(keyword)
1859 :
1860 : CALL keyword_create(keyword, __LOCATION__, name="ENFORCE_DECREASE", &
1861 : description="Restarts if residual does not decrease.", &
1862 : usage="ENFORCE_DECREASE T", &
1863 : lone_keyword_l_val=.TRUE., &
1864 58808 : default_l_val=.FALSE.)
1865 58808 : CALL section_add_keyword(section, keyword)
1866 58808 : CALL keyword_release(keyword)
1867 :
1868 : CALL keyword_create(keyword, __LOCATION__, name="DO_POLAK_RIBIERE", &
1869 : description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
1870 : "Reeves update. Improves the convergence with modified step sizes. "// &
1871 : "Ignored with other methods than CG.", &
1872 : usage="ENFORCE_DECREASE T", &
1873 : lone_keyword_l_val=.TRUE., &
1874 58808 : default_l_val=.FALSE.)
1875 58808 : CALL section_add_keyword(section, keyword)
1876 58808 : CALL keyword_release(keyword)
1877 :
1878 : CALL keyword_create(keyword, __LOCATION__, name="RECALC_RESIDUAL", &
1879 : description="Recalculates residual in every step.", &
1880 : usage="RECALC_RESIDUAL T", &
1881 : lone_keyword_l_val=.TRUE., &
1882 58808 : default_l_val=.FALSE.)
1883 58808 : CALL section_add_keyword(section, keyword)
1884 58808 : CALL keyword_release(keyword)
1885 :
1886 58808 : END SUBROUTINE create_cphf
1887 :
1888 : ! **************************************************************************************************
1889 : !> \brief ...
1890 : !> \param section ...
1891 : ! **************************************************************************************************
1892 58808 : SUBROUTINE create_low_scaling_cphf(section)
1893 : TYPE(section_type), POINTER :: section
1894 :
1895 : TYPE(keyword_type), POINTER :: keyword
1896 :
1897 58808 : NULLIFY (keyword)
1898 :
1899 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1900 : CALL section_create(section, __LOCATION__, name="CPHF", &
1901 : description="Parameters influencing the solution of the Z-vector equations "// &
1902 : "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
1903 58808 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1904 :
1905 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
1906 : description="Target accuracy for Z-vector euation solution.", &
1907 58808 : usage="EPS 1.e-6", default_r_val=1.e-6_dp)
1908 58808 : CALL section_add_keyword(section, keyword)
1909 58808 : CALL keyword_release(keyword)
1910 :
1911 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1912 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
1913 58808 : usage="MAX_ITER 200", default_i_val=50)
1914 58808 : CALL section_add_keyword(section, keyword)
1915 58808 : CALL keyword_release(keyword)
1916 :
1917 : CALL keyword_create( &
1918 : keyword, __LOCATION__, name="PRECONDITIONER", &
1919 : description="Type of preconditioner to be used with all minimization schemes. "// &
1920 : "They differ in effectiveness, cost of construction, cost of application. "// &
1921 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
1922 : usage="PRECONDITIONER FULL_ALL", &
1923 : default_i_val=ot_precond_full_all, &
1924 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
1925 : "NONE"), &
1926 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
1927 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
1928 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
1929 : "make_preconditioner would dominate the total computational cost.", &
1930 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1931 : "but cheaper to construct, "// &
1932 : "might be somewhat less robust. Recommended for large systems.", &
1933 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
1934 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
1935 : "use for very large systems.", &
1936 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
1937 : "skip preconditioning"), &
1938 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
1939 58808 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
1940 58808 : CALL section_add_keyword(section, keyword)
1941 58808 : CALL keyword_release(keyword)
1942 :
1943 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
1944 : description="Energy gap estimate [a.u.] for preconditioning", &
1945 : usage="ENERGY_GAP 0.1", &
1946 58808 : default_r_val=0.2_dp)
1947 58808 : CALL section_add_keyword(section, keyword)
1948 58808 : CALL keyword_release(keyword)
1949 :
1950 58808 : END SUBROUTINE create_low_scaling_cphf
1951 :
1952 : ! **************************************************************************************************
1953 : !> \brief ...
1954 : !> \param section ...
1955 : ! **************************************************************************************************
1956 58808 : SUBROUTINE create_mp2_potential(section)
1957 : TYPE(section_type), POINTER :: section
1958 :
1959 : TYPE(keyword_type), POINTER :: keyword
1960 :
1961 58808 : CPASSERT(.NOT. ASSOCIATED(section))
1962 : CALL section_create(section, __LOCATION__, name="INTERACTION_POTENTIAL", &
1963 : description="Parameters the interaction potential in computing the biel integrals", &
1964 58808 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
1965 :
1966 58808 : NULLIFY (keyword)
1967 : CALL keyword_create( &
1968 : keyword, __LOCATION__, &
1969 : name="POTENTIAL_TYPE", &
1970 : description="Which interaction potential should be used "// &
1971 : "(Coulomb, TShPSC operator).", &
1972 : usage="POTENTIAL_TYPE TSHPSC", &
1973 : enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), &
1974 : enum_i_vals=(/do_potential_coulomb, &
1975 : do_potential_TShPSC, &
1976 : do_potential_long, &
1977 : do_potential_short, &
1978 : do_potential_truncated, &
1979 : do_potential_mix_cl, &
1980 : do_potential_id/), &
1981 : enum_desc=s2a("Coulomb potential: 1/r", &
1982 : "| Range | TShPSC |"//newline// &
1983 : "| ----- | ------ |"//newline// &
1984 : "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//newline// &
1985 : "| $ R_c < x \leq nR_c $ | "// &
1986 : "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
1987 : "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
1988 : "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
1989 : "(4th order polynomial) | "//newline// &
1990 : "| $ x > nR_c $ | $ 0 $ | "//newline, &
1991 : "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
1992 : "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
1993 : "Truncated Coulomb potential", &
1994 : "Mixed Coulomb/Longrange Coulomb potential", &
1995 : "Delta potential"), &
1996 58808 : default_i_val=do_potential_coulomb)
1997 58808 : CALL section_add_keyword(section, keyword)
1998 58808 : CALL keyword_release(keyword)
1999 :
2000 : CALL keyword_create(keyword, __LOCATION__, name="TRUNCATION_RADIUS", &
2001 : variants=(/"CUTOFF_RADIUS"/), &
2002 : description="Determines truncation radius for the truncated potentials. "// &
2003 : "Only valid when doing truncated calculations", &
2004 : usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, &
2005 : default_r_val=10.0_dp, &
2006 117616 : unit_str="angstrom")
2007 58808 : CALL section_add_keyword(section, keyword)
2008 58808 : CALL keyword_release(keyword)
2009 :
2010 : CALL keyword_create( &
2011 : keyword, __LOCATION__, &
2012 : name="POTENTIAL_DATA", &
2013 : variants=s2a("TShPSC_DATA", "T_C_G_DATA"), &
2014 : description="Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2015 : "evaluation of the evaluation of the truncated potentials", &
2016 : usage="TShPSC_DATA t_sh_p_s_c.dat", &
2017 58808 : default_c_val="t_sh_p_s_c.dat")
2018 58808 : CALL section_add_keyword(section, keyword)
2019 58808 : CALL keyword_release(keyword)
2020 :
2021 : CALL keyword_create( &
2022 : keyword, __LOCATION__, &
2023 : name="OMEGA", &
2024 : description="Range separation parameter for the longrange or shortrange potential. "// &
2025 : "Only valid when longrange or shortrange potential is requested.", &
2026 : usage="OMEGA 0.5", type_of_var=real_t, &
2027 58808 : default_r_val=0.5_dp)
2028 58808 : CALL section_add_keyword(section, keyword)
2029 58808 : CALL keyword_release(keyword)
2030 :
2031 : CALL keyword_create( &
2032 : keyword, __LOCATION__, &
2033 : name="SCALE_COULOMB", &
2034 : description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2035 : "Only valid when mixed potential is requested.", &
2036 : usage="OMEGA 0.5", type_of_var=real_t, &
2037 58808 : default_r_val=1.0_dp)
2038 58808 : CALL section_add_keyword(section, keyword)
2039 58808 : CALL keyword_release(keyword)
2040 :
2041 : CALL keyword_create( &
2042 : keyword, __LOCATION__, &
2043 : name="SCALE_LONGRANGE", &
2044 : description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2045 : "Only valid when mixed potential is requested.", &
2046 : usage="OMEGA 0.5", type_of_var=real_t, &
2047 58808 : default_r_val=1.0_dp)
2048 58808 : CALL section_add_keyword(section, keyword)
2049 58808 : CALL keyword_release(keyword)
2050 :
2051 58808 : END SUBROUTINE create_mp2_potential
2052 :
2053 : ! **************************************************************************************************
2054 : !> \brief ...
2055 : !> \param section ...
2056 : ! **************************************************************************************************
2057 58808 : SUBROUTINE create_ri_section(section)
2058 : TYPE(section_type), POINTER :: section
2059 :
2060 : TYPE(keyword_type), POINTER :: keyword
2061 : TYPE(section_type), POINTER :: subsection
2062 :
2063 58808 : CPASSERT(.NOT. ASSOCIATED(section))
2064 : CALL section_create(section, __LOCATION__, name="RI", &
2065 : description="Parameters influencing resolution of the identity (RI) that is "// &
2066 : "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2067 58808 : n_keywords=6, n_subsections=2, repeats=.FALSE.)
2068 :
2069 58808 : NULLIFY (subsection)
2070 58808 : CALL create_RI_metric_section(subsection)
2071 58808 : CALL section_add_subsection(section, subsection)
2072 58808 : CALL section_release(subsection)
2073 :
2074 58808 : CALL create_opt_ri_basis(subsection)
2075 58808 : CALL section_add_subsection(section, subsection)
2076 58808 : CALL section_release(subsection)
2077 :
2078 58808 : NULLIFY (keyword)
2079 : CALL keyword_create( &
2080 : keyword, __LOCATION__, &
2081 : name="ROW_BLOCK", &
2082 : variants=(/"ROW_BLOCK_SIZE"/), &
2083 : description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2084 : "Default is (ROW_BLOCK=-1) is automatic. "// &
2085 : "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2086 : usage="ROW_BLOCK 512", &
2087 117616 : default_i_val=-1)
2088 58808 : CALL section_add_keyword(section, keyword)
2089 58808 : CALL keyword_release(keyword)
2090 :
2091 : CALL keyword_create( &
2092 : keyword, __LOCATION__, &
2093 : name="COL_BLOCK", &
2094 : variants=(/"COL_BLOCK_SIZE"/), &
2095 : description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2096 : "Default is (COL_BLOCK=-1) is automatic. "// &
2097 : "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2098 : usage="COL_BLOCK 512", &
2099 117616 : default_i_val=-1)
2100 58808 : CALL section_add_keyword(section, keyword)
2101 58808 : CALL keyword_release(keyword)
2102 :
2103 : CALL keyword_create( &
2104 : keyword, __LOCATION__, &
2105 : name="CALC_COND_NUM", &
2106 : variants=(/"CALC_CONDITION_NUMBER"/), &
2107 : description="Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2108 : usage="CALC_COND_NUM", &
2109 : default_l_val=.FALSE., &
2110 117616 : lone_keyword_l_val=.TRUE.)
2111 58808 : CALL section_add_keyword(section, keyword)
2112 58808 : CALL keyword_release(keyword)
2113 :
2114 : CALL keyword_create(keyword, __LOCATION__, name="DO_SVD", &
2115 : description="Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2116 : "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2117 : "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2118 : "potential is employed.", &
2119 : usage="DO_SVD .TRUE.", &
2120 58808 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2121 58808 : CALL section_add_keyword(section, keyword)
2122 58808 : CALL keyword_release(keyword)
2123 :
2124 : CALL keyword_create(keyword, __LOCATION__, name="ERI_BLKSIZE", &
2125 : description="block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2126 : "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2127 : usage="ERI_BLKSIZE", &
2128 : n_var=2, &
2129 58808 : default_i_vals=(/4, 16/))
2130 58808 : CALL section_add_keyword(section, keyword)
2131 58808 : CALL keyword_release(keyword)
2132 :
2133 58808 : END SUBROUTINE create_ri_section
2134 :
2135 : ! **************************************************************************************************
2136 : !> \brief ...
2137 : !> \param section ...
2138 : ! **************************************************************************************************
2139 58808 : SUBROUTINE create_integrals_section(section)
2140 : TYPE(section_type), POINTER :: section
2141 :
2142 : TYPE(keyword_type), POINTER :: keyword
2143 : TYPE(section_type), POINTER :: subsection
2144 :
2145 58808 : CPASSERT(.NOT. ASSOCIATED(section))
2146 : CALL section_create(section, __LOCATION__, name="INTEGRALS", &
2147 : description="Parameters controlling how to compute integrals that are needed "// &
2148 : "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2149 58808 : n_keywords=2, n_subsections=3, repeats=.FALSE.)
2150 :
2151 58808 : NULLIFY (subsection)
2152 58808 : CALL create_eri_mme_section(subsection)
2153 58808 : CALL section_add_subsection(section, subsection)
2154 58808 : CALL section_release(subsection)
2155 :
2156 58808 : CALL create_wfc_gpw(subsection)
2157 58808 : CALL section_add_subsection(section, subsection)
2158 58808 : CALL section_release(subsection)
2159 :
2160 58808 : CALL create_mp2_potential(subsection)
2161 58808 : CALL section_add_subsection(section, subsection)
2162 58808 : CALL section_release(subsection)
2163 :
2164 58808 : NULLIFY (keyword)
2165 : CALL keyword_create(keyword, __LOCATION__, name="ERI_METHOD", &
2166 : description="Method for calculating periodic electron repulsion integrals "// &
2167 : "(MME method is faster but experimental, forces not yet implemented). "// &
2168 : "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2169 : usage="ERI_METHOD MME", &
2170 : enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), &
2171 : enum_i_vals=(/eri_default, do_eri_gpw, do_eri_mme, do_eri_os/), &
2172 : enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2173 : "for MP2 and RI-MP2: GPW in any case).", &
2174 : "Uses Gaussian Plane Wave method [DelBen2013].", &
2175 : "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2176 : "systems with orthorhombic cells).", &
2177 : "Use analytical Obara-Saika method."), &
2178 58808 : default_i_val=eri_default)
2179 58808 : CALL section_add_keyword(section, keyword)
2180 58808 : CALL keyword_release(keyword)
2181 :
2182 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2183 : description="Size of sum range L. ", &
2184 : usage="SIZE_LATTICE_SUM 10", &
2185 58808 : default_i_val=5)
2186 58808 : CALL section_add_keyword(section, keyword)
2187 58808 : CALL keyword_release(keyword)
2188 :
2189 58808 : END SUBROUTINE create_integrals_section
2190 :
2191 : ! **************************************************************************************************
2192 : !> \brief ...
2193 : !> \param section ...
2194 : ! **************************************************************************************************
2195 58808 : SUBROUTINE create_RI_metric_section(section)
2196 : TYPE(section_type), POINTER :: section
2197 :
2198 : TYPE(keyword_type), POINTER :: keyword
2199 :
2200 58808 : CPASSERT(.NOT. ASSOCIATED(section))
2201 : CALL section_create(section, __LOCATION__, name="RI_METRIC", &
2202 : description="Sets up RI metric", &
2203 58808 : repeats=.FALSE.)
2204 :
2205 58808 : NULLIFY (keyword)
2206 : CALL keyword_create( &
2207 : keyword, __LOCATION__, &
2208 : name="POTENTIAL_TYPE", &
2209 : description="Decides which operator/metric is used for resolution of the identity (RI).", &
2210 : usage="POTENTIAL_TYPE DEFAULT", &
2211 : enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), &
2212 : enum_i_vals=(/ri_default, do_potential_coulomb, do_potential_id, do_potential_long, &
2213 : do_potential_short, do_potential_truncated/), &
2214 : enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2215 : "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2216 : "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2217 : "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2218 : "Overlap metric: delta(r).", &
2219 : "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2220 : "Shortrange metric: erfc(omega*r)/r", &
2221 : "Truncated Coulomb metric: if (r < R_c) 1/r else 0. More "// &
2222 : "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2223 58808 : default_i_val=ri_default)
2224 58808 : CALL section_add_keyword(section, keyword)
2225 58808 : CALL keyword_release(keyword)
2226 :
2227 58808 : NULLIFY (keyword)
2228 : CALL keyword_create( &
2229 : keyword, __LOCATION__, &
2230 : name="OMEGA", &
2231 : description="The range parameter for the short/long range operator (in 1/a0).", &
2232 : usage="OMEGA 0.5", &
2233 58808 : default_r_val=0.0_dp)
2234 58808 : CALL section_add_keyword(section, keyword)
2235 58808 : CALL keyword_release(keyword)
2236 :
2237 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
2238 : description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2239 : usage="CUTOFF_RADIUS 3.0", default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2240 58808 : type_of_var=real_t, unit_str="angstrom")
2241 58808 : CALL section_add_keyword(section, keyword)
2242 58808 : CALL keyword_release(keyword)
2243 :
2244 : CALL keyword_create( &
2245 : keyword, __LOCATION__, &
2246 : name="T_C_G_DATA", &
2247 : description="Location of the file t_c_g.dat that contains the data for the "// &
2248 : "evaluation of the truncated gamma function ", &
2249 58808 : default_c_val="t_c_g.dat")
2250 58808 : CALL section_add_keyword(section, keyword)
2251 58808 : CALL keyword_release(keyword)
2252 :
2253 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RANGE", &
2254 : description="The threshold to determine the effective range of the short range "// &
2255 : "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2256 : default_r_val=1.0E-08_dp, &
2257 58808 : repeats=.FALSE.)
2258 58808 : CALL section_add_keyword(section, keyword)
2259 58808 : CALL keyword_release(keyword)
2260 :
2261 58808 : END SUBROUTINE create_RI_metric_section
2262 :
2263 : END MODULE input_cp2k_mp2
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