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mp2_setup.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Types needed for MP2 calculations
10!> \par History
11!> 2011.05 created [Mauro Del Ben]
12!> \author MDB
13! **************************************************************************************************
14MODULE mp2_setup
15 USE cp_eri_mme_interface, ONLY: cp_eri_mme_init_read_input
16 USE cp_log_handling, ONLY: cp_get_default_logger,&
17 cp_logger_type
18 USE cp_output_handling, ONLY: cp_p_file,&
19 cp_print_key_finished_output,&
20 cp_print_key_should_output,&
21 cp_print_key_unit_nr,&
22 debug_print_level
23 USE cp_parser_methods, ONLY: read_float_object
24 USE input_constants, ONLY: &
25 do_eri_mme, do_potential_short, evgw, evgw0, mp2_method_direct, mp2_method_gpw, &
26 mp2_method_none, mp2_ri_optimize_basis, ri_mp2_laplace, ri_mp2_method_gpw, &
27 ri_rpa_method_gpw
28 USE input_section_types, ONLY: section_vals_get_subs_vals,&
29 section_vals_type,&
30 section_vals_val_get
31 USE kinds, ONLY: default_string_length,&
32 dp,&
33 max_line_length
34 USE machine, ONLY: m_flush
35 USE mathlib, ONLY: erfc_cutoff
36 USE mp2_types, ONLY: mp2_method_direct,&
37 mp2_method_gpw,&
38 mp2_method_none,&
39 mp2_ri_optimize_basis,&
40 mp2_type,&
41 ri_mp2_laplace,&
42 ri_mp2_method_gpw,&
43 ri_rpa_method_gpw
44#include "./base/base_uses.f90"
45
46 IMPLICIT NONE
47
48 PRIVATE
49
50 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_setup'
51
52 PUBLIC :: read_mp2_section
53
54CONTAINS
55
56! **************************************************************************************************
57!> \brief ...
58!> \param input ...
59!> \param mp2_env ...
60! **************************************************************************************************
61 SUBROUTINE read_mp2_section(input, mp2_env)
62 TYPE(section_vals_type), POINTER :: input
63 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
64
65 CHARACTER(len=*), PARAMETER :: routinen = 'read_mp2_section'
66
67 CHARACTER(LEN=default_string_length), &
68 DIMENSION(:), POINTER :: string_pointer
69 CHARACTER(LEN=max_line_length) :: error_message
70 INTEGER :: gw_sc, handle, i, i_special_kp, ival, &
71 print_level_nto_analysis, unit_nr
72 INTEGER, DIMENSION(:), POINTER :: tmplist
73 LOGICAL :: do_mp2, do_opt_ri_basis, do_ri_mp2, &
74 do_ri_sos_mp2, do_rpa
75 REAL(kind=dp), DIMENSION(:), POINTER :: r_vals
76 TYPE(cp_logger_type), POINTER :: logger
77 TYPE(section_vals_type), POINTER :: bse_section, cphf_section, &
78 eri_mme_section, gw_section, &
79 low_scaling_section, mp2_section
80
81 CALL timeset(routinen, handle)
82 logger => cp_get_default_logger()
83
84 mp2_section => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION")
85
86 mp2_env%method = mp2_method_none
87
88 ! should come from input
89 CALL section_vals_val_get(mp2_section, "MEMORY", r_val=mp2_env%mp2_memory)
90 CALL section_vals_val_get(mp2_section, "SCALE_S", r_val=mp2_env%scale_S)
91 CALL section_vals_val_get(mp2_section, "SCALE_T", r_val=mp2_env%scale_T)
92 CALL section_vals_val_get(mp2_section, "GROUP_SIZE", i_val=mp2_env%mp2_num_proc)
93 CALL section_vals_val_get(mp2_section, "E_GAP", r_val=mp2_env%e_gap)
94 CALL section_vals_val_get(mp2_section, "E_RANGE", r_val=mp2_env%e_range)
95
96 CALL section_vals_val_get(mp2_section, "MP2%_SECTION_PARAMETERS_", l_val=do_mp2)
97 CALL section_vals_val_get(mp2_section, "MP2%BIG_SEND", l_val=mp2_env%direct_canonical%big_send)
98 IF (do_mp2) THEN
99 CALL check_method(mp2_env%method)
100 CALL section_vals_val_get(mp2_section, "MP2%METHOD", i_val=mp2_env%method)
101 END IF
102
103 CALL section_vals_val_get(mp2_section, "RI_RPA%_SECTION_PARAMETERS_", l_val=do_rpa)
104
105 !CALL section_vals_val_get(mp2_section, "RI_RPA%SIGMA_FUNCTIONAL",l_val=mp2_env%ri_rpa%do_sigma)
106 CALL section_vals_val_get(mp2_section, "RI_RPA%SIGMA_FUNCTIONAL", i_val=mp2_env%ri_rpa%sigma_param)
107
108 IF (do_rpa) THEN
109 CALL check_method(mp2_env%method)
110 mp2_env%method = ri_rpa_method_gpw
111 END IF
112 CALL section_vals_val_get(mp2_section, "RI_RPA%RPA_NUM_QUAD_POINTS", i_val=mp2_env%ri_rpa%rpa_num_quad_points)
113 CALL section_vals_val_get(mp2_section, "RI_RPA%NUM_INTEG_GROUPS", i_val=mp2_env%ri_rpa%rpa_num_integ_groups)
114 CALL section_vals_val_get(mp2_section, "RI_RPA%MM_STYLE", i_val=mp2_env%ri_rpa%mm_style)
115 CALL section_vals_val_get(mp2_section, "RI_RPA%MINIMAX_QUADRATURE", l_val=mp2_env%ri_rpa%minimax_quad)
116 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=mp2_env%ri_rpa%do_admm)
117 CALL section_vals_val_get(mp2_section, "RI_RPA%SCALE_RPA", r_val=mp2_env%ri_rpa%scale_rpa)
118 mp2_env%ri_rpa%reuse_hfx = .false.
119
120 CALL section_vals_val_get(mp2_section, "RI_RPA%EXCHANGE_CORRECTION%_SECTION_PARAMETERS_", &
121 i_val=mp2_env%ri_rpa%exchange_correction)
122 CALL section_vals_val_get(mp2_section, "RI_RPA%EXCHANGE_CORRECTION%BLOCK_SIZE", &
123 i_val=mp2_env%ri_rpa%exchange_block_size)
124 CALL section_vals_val_get(mp2_section, "RI_RPA%EXCHANGE_CORRECTION%USE_HFX_IMPLEMENTATION", &
125 l_val=mp2_env%ri_rpa%use_hfx_implementation)
126
127 CALL section_vals_val_get(mp2_section, "RI_RPA%RSE", l_val=mp2_env%ri_rpa%do_rse)
128
129 CALL section_vals_val_get(mp2_section, "RI_RPA%PRINT_DGEMM_INFO", l_val=mp2_env%ri_rpa%print_dgemm_info)
130
131 NULLIFY (gw_section)
132 gw_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW")
133 CALL section_vals_val_get(gw_section, "_SECTION_PARAMETERS_", &
134 l_val=mp2_env%ri_rpa%do_ri_g0w0)
135 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SELF_CONSISTENCY", &
136 i_val=gw_sc)
137 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_OCC", &
138 i_val=mp2_env%ri_g0w0%corr_mos_occ)
139 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_VIRT", &
140 i_val=mp2_env%ri_g0w0%corr_mos_virt)
141 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%NUMB_POLES", &
142 i_val=mp2_env%ri_g0w0%num_poles)
143 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%NPARAM_PADE", &
144 i_val=mp2_env%ri_g0w0%nparam_pade)
145 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%ANALYTIC_CONTINUATION", &
146 i_val=mp2_env%ri_g0w0%analytic_continuation)
147 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%OMEGA_MAX_FIT", &
148 r_val=mp2_env%ri_g0w0%omega_max_fit)
149 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CROSSING_SEARCH", &
150 i_val=mp2_env%ri_g0w0%crossing_search)
151 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%FERMI_LEVEL_OFFSET", &
152 r_val=mp2_env%ri_g0w0%fermi_level_offset)
153 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%HEDIN_SHIFT", &
154 l_val=mp2_env%ri_g0w0%do_hedin_shift)
155 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EV_GW_ITER", &
156 i_val=mp2_env%ri_g0w0%iter_evGW)
157 IF (gw_sc == evgw) mp2_env%ri_g0w0%iter_evGW = 10
158 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SC_GW0_ITER", &
159 i_val=mp2_env%ri_g0w0%iter_sc_GW0)
160 IF (gw_sc == evgw0) mp2_env%ri_g0w0%iter_sc_GW0 = 10
161 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EPS_ITER", &
162 r_val=mp2_env%ri_g0w0%eps_iter)
163 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_EXX", &
164 i_val=mp2_env%ri_g0w0%print_exx)
165 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_SELF_ENERGY", &
166 l_val=mp2_env%ri_g0w0%print_self_energy)
167 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%RI_SIGMA_X", &
168 l_val=mp2_env%ri_g0w0%do_ri_Sigma_x)
169
170 NULLIFY (r_vals)
171 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST", &
172 r_vals=r_vals)
173 ALLOCATE (mp2_env%ri_g0w0%ic_corr_list(1)%array(SIZE(r_vals)))
174 mp2_env%ri_g0w0%ic_corr_list(1)%array(:) = r_vals(:)
175 NULLIFY (r_vals)
176 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST_BETA", &
177 r_vals=r_vals)
178 ALLOCATE (mp2_env%ri_g0w0%ic_corr_list(2)%array(SIZE(r_vals)))
179 mp2_env%ri_g0w0%ic_corr_list(2)%array(:) = r_vals(:)
180 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%GAMMA_ONLY_SIGMA", &
181 l_val=mp2_env%ri_g0w0%do_gamma_only_sigma)
182 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%UPDATE_XC_ENERGY", &
183 l_val=mp2_env%ri_g0w0%update_xc_energy)
184 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%REGULARIZATION_MINIMAX", &
185 r_val=mp2_env%ri_g0w0%regularization_minimax)
186 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SOC", &
187 i_val=mp2_env%ri_g0w0%soc_type)
188 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SOC_ENERGY_WINDOW", &
189 r_val=mp2_env%ri_g0w0%soc_energy_window)
190
191 NULLIFY (bse_section)
192 bse_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW%BSE")
193 CALL section_vals_val_get(bse_section, "_SECTION_PARAMETERS_", &
194 l_val=mp2_env%bse%do_bse)
195 CALL section_vals_val_get(bse_section, "SPIN_CONFIG", &
196 i_val=mp2_env%bse%bse_spin_config)
197 CALL section_vals_val_get(bse_section, "ENERGY_CUTOFF_OCC", &
198 r_val=mp2_env%bse%bse_cutoff_occ)
199 CALL section_vals_val_get(bse_section, "ENERGY_CUTOFF_EMPTY", &
200 r_val=mp2_env%bse%bse_cutoff_empty)
201 CALL section_vals_val_get(bse_section, "NUM_PRINT_EXC", &
202 i_val=mp2_env%bse%num_print_exc)
203 CALL section_vals_val_get(bse_section, "NUM_PRINT_EXC_DESCR", &
204 i_val=mp2_env%bse%num_print_exc_descr)
205 CALL section_vals_val_get(bse_section, "PRINT_DIRECTIONAL_EXC_DESCR", &
206 l_val=mp2_env%bse%print_directional_exc_descr)
207 CALL section_vals_val_get(bse_section, "EPS_X", &
208 r_val=mp2_env%bse%eps_x)
209 CALL section_vals_val_get(bse_section, "BSE_ITERAT%DAVIDSON_ABORT_COND", &
210 i_val=mp2_env%bse%davidson_abort_cond)
211 CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_EXC_EN", &
212 i_val=mp2_env%bse%num_exc_en)
213 CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_ADD_START_Z_SPACE", &
214 i_val=mp2_env%bse%num_add_start_z_space)
215 CALL section_vals_val_get(bse_section, "BSE_ITERAT%FAC_MAX_Z_SPACE", &
216 i_val=mp2_env%bse%fac_max_z_space)
217 CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_NEW_T", &
218 i_val=mp2_env%bse%num_new_t)
219 CALL section_vals_val_get(bse_section, "BSE_ITERAT%EPS_RES", &
220 r_val=mp2_env%bse%eps_res)
221 CALL section_vals_val_get(bse_section, "BSE_ITERAT%EPS_EXC_EN", &
222 r_val=mp2_env%bse%eps_exc_en)
223 CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_DAVIDSON_ITER", &
224 i_val=mp2_env%bse%num_davidson_iter)
225 CALL section_vals_val_get(bse_section, "BSE_ITERAT%Z_SPACE_ENERGY_CUTOFF", &
226 r_val=mp2_env%bse%z_space_energy_cutoff)
227 CALL section_vals_val_get(bse_section, "BSE_DIAG_METHOD", &
228 i_val=mp2_env%bse%bse_diag_method)
229 CALL section_vals_val_get(bse_section, "TDA", &
230 i_val=mp2_env%bse%flag_tda)
231 CALL section_vals_val_get(bse_section, "USE_KS_ENERGIES", &
232 l_val=mp2_env%bse%use_ks_energies)
233 CALL section_vals_val_get(bse_section, "SCREENING_IN_W%_SECTION_PARAMETERS_", &
234 i_val=mp2_env%bse%screening_method)
235 CALL section_vals_val_get(bse_section, "SCREENING_IN_W%ALPHA", &
236 r_val=mp2_env%bse%screening_factor)
237 CALL section_vals_val_get(bse_section, "BSE_DEBUG_PRINT", &
238 l_val=mp2_env%bse%bse_debug_print)
239 CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%_SECTION_PARAMETERS_", &
240 l_val=mp2_env%bse%bse_print_spectrum)
241 CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_STEP_SIZE", &
242 r_val=mp2_env%bse%bse_spectrum_freq_step_size)
243 CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_STARTING_POINT", &
244 r_val=mp2_env%bse%bse_spectrum_freq_start)
245 CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_END_POINT", &
246 r_val=mp2_env%bse%bse_spectrum_freq_end)
247 CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%ETA_LIST", &
248 r_vals=mp2_env%bse%bse_eta_spectrum_list)
249 CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%_SECTION_PARAMETERS_", &
250 i_val=print_level_nto_analysis)
251 ! All other print levels besides "off" should trigger the analysis
252 ! cf. input/cp_output_handling.F:cp_print_key_section_create
253 IF (print_level_nto_analysis /= debug_print_level + 1) THEN
254 mp2_env%bse%do_nto_analysis = .true.
255 ELSE
256 mp2_env%bse%do_nto_analysis = .false.
257 END IF
258 CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%EPS_NTO_EIGVAL", &
259 r_val=mp2_env%bse%eps_nto_eigval)
260 CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%EPS_OSC_STR", &
261 r_val=mp2_env%bse%eps_nto_osc_str)
262 CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%NUM_PRINT_EXC_NTOS", &
263 i_val=mp2_env%bse%num_print_exc_ntos)
264 CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%STATE_LIST", &
265 explicit=mp2_env%bse%explicit_nto_list)
266 IF (mp2_env%bse%explicit_nto_list) THEN
267 CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%STATE_LIST", &
268 i_vals=mp2_env%bse%bse_nto_state_list)
269 END IF
270
271 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IMAGE_CHARGE_MODEL", &
272 l_val=mp2_env%ri_g0w0%do_ic_model)
273 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC%PRINT_IC_LIST", &
274 l_val=mp2_env%ri_g0w0%print_ic_values)
275 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC%EPS_DIST", &
276 r_val=mp2_env%ri_g0w0%eps_dist)
277
278 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION", &
279 l_val=mp2_env%ri_g0w0%do_periodic)
280 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%KPOINTS", &
281 i_vals=mp2_env%ri_g0w0%kp_grid)
282 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%NUM_KP_GRIDS", &
283 i_val=mp2_env%ri_g0w0%num_kp_grids)
284 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EPS_KPOINT", &
285 r_val=mp2_env%ri_g0w0%eps_kpoint)
286 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%MO_COEFF_GAMMA", &
287 l_val=mp2_env%ri_g0w0%do_mo_coeff_gamma)
288 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%AVERAGE_DEGENERATE_LEVELS", &
289 l_val=mp2_env%ri_g0w0%do_average_deg_levels)
290 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EPS_EIGENVAL", &
291 r_val=mp2_env%ri_g0w0%eps_eigenval)
292 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EXTRAPOLATE_KPOINTS", &
293 l_val=mp2_env%ri_g0w0%do_extra_kpoints)
294 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%DO_AUX_BAS_GW", &
295 l_val=mp2_env%ri_g0w0%do_aux_bas_gw)
296 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%FRACTION_AUX_MOS", &
297 r_val=mp2_env%ri_g0w0%frac_aux_mos)
298 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%NUM_OMEGA_POINTS", &
299 i_val=mp2_env%ri_g0w0%num_omega_points)
300
301 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%NPOINTS", &
302 i_val=mp2_env%ri_g0w0%n_kp_in_kp_line)
303 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%SPECIAL_POINT", &
304 n_rep_val=mp2_env%ri_g0w0%n_special_kp)
305 ALLOCATE (mp2_env%ri_g0w0%xkp_special_kp(3, mp2_env%ri_g0w0%n_special_kp))
306 DO i_special_kp = 1, mp2_env%ri_g0w0%n_special_kp
307 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%SPECIAL_POINT", &
308 i_rep_val=i_special_kp, c_vals=string_pointer)
309 cpassert(SIZE(string_pointer(:), 1) == 3)
310 DO i = 1, 3
311 CALL read_float_object(string_pointer(i), &
312 mp2_env%ri_g0w0%xkp_special_kp(i, i_special_kp), &
313 error_message)
314 IF (len_trim(error_message) > 0) cpabort(trim(error_message))
315 END DO
316 END DO
317
318 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINTS_SELF_ENERGY", &
319 i_vals=mp2_env%ri_g0w0%kp_grid_Sigma)
320
321 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%LOWER_BOUND", &
322 r_val=mp2_env%ri_g0w0%dos_lower)
323 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%UPPER_BOUND", &
324 r_val=mp2_env%ri_g0w0%dos_upper)
325 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%STEP", &
326 r_val=mp2_env%ri_g0w0%dos_prec)
327 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MIN_LEVEL_SPECTRAL", &
328 i_val=mp2_env%ri_g0w0%dos_min)
329 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MAX_LEVEL_SPECTRAL", &
330 i_val=mp2_env%ri_g0w0%dos_max)
331 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MIN_LEVEL_SELF_ENERGY", &
332 i_val=mp2_env%ri_g0w0%min_level_self_energy)
333 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MAX_LEVEL_SELF_ENERGY", &
334 i_val=mp2_env%ri_g0w0%max_level_self_energy)
335 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%BROADENING", &
336 r_val=mp2_env%ri_g0w0%dos_eta)
337
338 mp2_env%ri_g0w0%do_kpoints_Sigma = mp2_env%ri_g0w0%n_special_kp > 0 .OR. &
339 mp2_env%ri_g0w0%kp_grid_Sigma(1)* &
340 mp2_env%ri_g0w0%kp_grid_Sigma(2)* &
341 mp2_env%ri_g0w0%kp_grid_Sigma(3) > 0
342
343 mp2_env%ri_g0w0%print_local_bandgap = btest(cp_print_key_should_output(logger%iter_info, &
344 mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP"), &
345 cp_p_file)
346 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%ENERGY_WINDOW", &
347 r_val=mp2_env%ri_g0w0%energy_window_print_loc_bandgap)
348 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%ENERGY_SPACING", &
349 r_val=mp2_env%ri_g0w0%energy_spacing_print_loc_bandgap)
350 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%LDOS_THRESHOLD_GAP", &
351 r_val=mp2_env%ri_g0w0%ldos_thresh_print_loc_bandgap)
352 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%STRIDE", &
353 i_vals=mp2_env%ri_g0w0%stride_loc_bandgap)
354
355 NULLIFY (low_scaling_section)
356 low_scaling_section => section_vals_get_subs_vals(mp2_section, "LOW_SCALING")
357 CALL section_vals_val_get(low_scaling_section, "_SECTION_PARAMETERS_", &
358 l_val=mp2_env%do_im_time)
359
360 CALL section_vals_val_get(low_scaling_section, "MEMORY_CUT", i_val=mp2_env%ri_rpa_im_time%cut_memory)
361 CALL section_vals_val_get(low_scaling_section, "MEMORY_INFO", l_val=mp2_env%ri_rpa_im_time%memory_info)
362 CALL section_vals_val_get(low_scaling_section, "EPS_FILTER", r_val=mp2_env%ri_rpa_im_time%eps_filter)
363 CALL section_vals_val_get(low_scaling_section, "EPS_STORAGE_SCALING", r_val=mp2_env%ri_rpa_im_time%eps_compress)
364 mp2_env%ri_rpa_im_time%eps_compress = mp2_env%ri_rpa_im_time%eps_compress*mp2_env%ri_rpa_im_time%eps_filter
365 mp2_env%ri_rpa_im_time%eps_compress = max(mp2_env%ri_rpa_im_time%eps_compress, 1.0e-16_dp)
366 CALL section_vals_val_get(low_scaling_section, "EPS_FILTER_FACTOR", r_val=mp2_env%ri_rpa_im_time%eps_filter_factor)
367
368 CALL section_vals_val_get(low_scaling_section, "DO_KPOINTS", &
369 l_val=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
370 CALL section_vals_val_get(low_scaling_section, "KPOINTS", &
371 i_vals=mp2_env%ri_rpa_im_time%kp_grid)
372 mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma = sum(mp2_env%ri_rpa_im_time%kp_grid) > 0
373 IF (mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma) THEN
374 cpassert(mp2_env%ri_g0w0%do_kpoints_Sigma)
375 END IF
376 CALL section_vals_val_get(low_scaling_section, "KPOINT_WEIGHTS_W", &
377 i_val=mp2_env%ri_rpa_im_time%kpoint_weights_W_method)
378 CALL section_vals_val_get(low_scaling_section, "EXPONENT_TAILORED_WEIGHTS", &
379 r_val=mp2_env%ri_rpa_im_time%exp_tailored_weights)
380 CALL section_vals_val_get(low_scaling_section, "REGULARIZATION_RI", &
381 r_val=mp2_env%ri_rpa_im_time%regularization_RI)
382 CALL section_vals_val_get(low_scaling_section, "EPS_EIGVAL_S", &
383 r_val=mp2_env%ri_rpa_im_time%eps_eigval_S)
384 CALL section_vals_val_get(low_scaling_section, "EPS_EIGVAL_S_GAMMA", &
385 r_val=mp2_env%ri_rpa_im_time%eps_eigval_S_Gamma)
386 CALL section_vals_val_get(low_scaling_section, "MAKE_CHI_POS_DEFINITE", &
387 l_val=mp2_env%ri_rpa_im_time%make_chi_pos_definite)
388 CALL section_vals_val_get(low_scaling_section, "MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
389 l_val=mp2_env%ri_rpa_im_time%make_overlap_mat_ao_pos_definite)
390 CALL section_vals_val_get(low_scaling_section, "TRUNC_COULOMB_RI_X", &
391 l_val=mp2_env%ri_rpa_im_time%trunc_coulomb_ri_x)
392 CALL section_vals_val_get(low_scaling_section, "DO_EXTRAPOLATE_KPOINTS", &
393 l_val=mp2_env%ri_rpa_im_time%do_extrapolate_kpoints)
394 CALL section_vals_val_get(low_scaling_section, "REL_CUTOFF_TRUNC_COULOMB_RI_X", &
395 r_val=mp2_env%ri_rpa_im_time%rel_cutoff_trunc_coulomb_ri_x)
396 CALL section_vals_val_get(low_scaling_section, "K_MESH_G_FACTOR", &
397 i_val=mp2_env%ri_rpa_im_time%k_mesh_g_factor)
398
399 CALL section_vals_val_get(low_scaling_section, "KEEP_QUADRATURE", &
400 l_val=mp2_env%ri_rpa_im_time%keep_quad)
401 NULLIFY (mp2_env%ri_rpa_im_time%tau_tj)
402 NULLIFY (mp2_env%ri_rpa_im_time%tau_wj)
403 NULLIFY (mp2_env%ri_rpa_im_time%tj)
404 NULLIFY (mp2_env%ri_rpa_im_time%wj)
405 NULLIFY (mp2_env%ri_rpa_im_time%weights_cos_tf_t_to_w)
406 NULLIFY (mp2_env%ri_rpa_im_time%weights_cos_tf_w_to_t)
407
408 CALL section_vals_val_get(low_scaling_section, "MIN_BLOCK_SIZE", &
409 i_val=mp2_env%ri_rpa_im_time%min_bsize)
410
411 CALL section_vals_val_get(low_scaling_section, "MIN_BLOCK_SIZE_MO", &
412 i_val=mp2_env%ri_rpa_im_time%min_bsize_mo)
413
414 CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
415 IF (do_ri_sos_mp2) THEN
416 CALL check_method(mp2_env%method)
417 mp2_env%method = ri_mp2_laplace
418 END IF
419 CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%QUADRATURE_POINTS", i_val=mp2_env%ri_laplace%n_quadrature)
420 CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%NUM_INTEG_GROUPS", i_val=mp2_env%ri_laplace%num_integ_groups)
421
422 CALL section_vals_val_get(mp2_section, "RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
423 IF (do_ri_mp2) THEN
424 CALL check_method(mp2_env%method)
425 mp2_env%method = ri_mp2_method_gpw
426 END IF
427 CALL section_vals_val_get(mp2_section, "RI_MP2%BLOCK_SIZE", i_val=mp2_env%ri_mp2%block_size)
428 CALL section_vals_val_get(mp2_section, "RI_MP2%NUMBER_INTEGRATION_GROUPS", i_val=mp2_env%ri_mp2%number_integration_groups)
429 CALL section_vals_val_get(mp2_section, "RI_MP2%PRINT_DGEMM_INFO", l_val=mp2_env%ri_mp2%print_dgemm_info)
430
431 CALL section_vals_val_get(mp2_section, "RI%ROW_BLOCK", i_val=mp2_env%block_size_row)
432 CALL section_vals_val_get(mp2_section, "RI%COL_BLOCK", i_val=mp2_env%block_size_col)
433 CALL section_vals_val_get(mp2_section, "RI%CALC_COND_NUM", l_val=mp2_env%calc_PQ_cond_num)
434 CALL section_vals_val_get(mp2_section, "RI%DO_SVD", l_val=mp2_env%do_svd)
435 CALL section_vals_val_get(mp2_section, "RI%EPS_SVD", r_val=mp2_env%eps_svd)
436 CALL section_vals_val_get(mp2_section, "RI%ERI_BLKSIZE", i_vals=mp2_env%eri_blksize)
437 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%POTENTIAL_TYPE", i_val=mp2_env%ri_metric%potential_type)
438 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%OMEGA", r_val=mp2_env%ri_metric%omega)
439 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%EPS_RANGE", r_val=mp2_env%eps_range)
440 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%CUTOFF_RADIUS", r_val=mp2_env%ri_metric%cutoff_radius)
441 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%T_C_G_DATA", c_val=mp2_env%ri_metric%filename)
442 IF (mp2_env%ri_metric%potential_type == do_potential_short) THEN
443 CALL erfc_cutoff(mp2_env%eps_range, mp2_env%ri_metric%omega, mp2_env%ri_metric%cutoff_radius)
444 END IF
445
446 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%_SECTION_PARAMETERS_", l_val=do_opt_ri_basis)
447 IF (do_opt_ri_basis) THEN
448 CALL check_method(mp2_env%method)
449 mp2_env%method = mp2_ri_optimize_basis
450 END IF
451 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%DELTA_I_REL", &
452 r_val=mp2_env%ri_opt_param%DI_rel)
453 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%DELTA_RI", &
454 r_val=mp2_env%ri_opt_param%DRI)
455 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%EPS_DERIV", &
456 r_val=mp2_env%ri_opt_param%eps_step)
457 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%MAX_ITER", &
458 i_val=mp2_env%ri_opt_param%max_num_iter)
459 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%BASIS_SIZE", &
460 i_val=mp2_env%ri_opt_param%basis_quality)
461 NULLIFY (tmplist)
462 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%NUM_FUNC", &
463 i_vals=tmplist)
464 IF (tmplist(1) > 0) THEN
465 ALLOCATE (mp2_env%ri_opt_param%RI_nset_per_l(0:SIZE(tmplist) - 1))
466 mp2_env%ri_opt_param%RI_nset_per_l = 0
467 DO ival = 1, SIZE(tmplist)
468 mp2_env%ri_opt_param%RI_nset_per_l(ival - 1) = tmplist(ival)
469 END DO
470 END IF
471
472 CALL section_vals_val_get(mp2_section, "INTEGRALS%ERI_METHOD", i_val=mp2_env%eri_method)
473 CALL section_vals_val_get(mp2_section, "INTEGRALS%SIZE_LATTICE_SUM", i_val=mp2_env%mp2_gpw%size_lattice_sum)
474 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_FILTER", r_val=mp2_env%mp2_gpw%eps_filter)
475 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_GRID", r_val=mp2_env%mp2_gpw%eps_grid)
476 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%CUTOFF", r_val=mp2_env%mp2_gpw%cutoff)
477 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%REL_CUTOFF", r_val=mp2_env%mp2_gpw%relative_cutoff)
478 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%PRINT_LEVEL", i_val=mp2_env%mp2_gpw%print_level)
479 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_PGF_ORB_S", r_val=mp2_env%mp2_gpw%eps_pgf_orb_S)
480 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
481 i_val=mp2_env%potential_parameter%potential_type)
482 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%TRUNCATION_RADIUS", &
483 r_val=mp2_env%potential_parameter%cutoff_radius)
484 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%POTENTIAL_DATA", &
485 c_val=mp2_env%potential_parameter%filename)
486 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%OMEGA", &
487 r_val=mp2_env%potential_parameter%omega)
488 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%SCALE_COULOMB", &
489 r_val=mp2_env%potential_parameter%scale_coulomb)
490 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%SCALE_LONGRANGE", &
491 r_val=mp2_env%potential_parameter%scale_longrange)
492
493 NULLIFY (mp2_env%eri_mme_param)
494 ALLOCATE (mp2_env%eri_mme_param)
495
496 IF (mp2_env%eri_method .EQ. do_eri_mme) THEN
497 eri_mme_section => section_vals_get_subs_vals(mp2_section, "INTEGRALS%ERI_MME")
498 CALL cp_eri_mme_init_read_input(eri_mme_section, mp2_env%eri_mme_param)
499 END IF
500
501 ! Set some parameters in case of P screening
502 mp2_env%not_last_hfx = .true.
503 mp2_env%p_screen = .true.
504
505 ! Set the CPHF section
506 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%FREE_HFX_BUFFER", l_val=mp2_env%ri_grad%free_hfx_buffer)
507 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%EPS_CANONICAL", r_val=mp2_env%ri_grad%eps_canonical)
508 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%DOT_PRODUCT_BLKSIZE", i_val=mp2_env%ri_grad%dot_blksize)
509 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%MAX_PARALLEL_COMM", i_val=mp2_env%ri_grad%max_parallel_comm)
510 cphf_section => section_vals_get_subs_vals(mp2_section, "CANONICAL_GRADIENTS%CPHF")
511 IF (ASSOCIATED(cphf_section)) THEN
512 CALL section_vals_val_get(cphf_section, "MAX_ITER", i_val=mp2_env%ri_grad%cphf_max_num_iter)
513 CALL section_vals_val_get(cphf_section, "EPS_CONV", r_val=mp2_env%ri_grad%cphf_eps_conv)
514 CALL section_vals_val_get(cphf_section, "SCALE_STEP_SIZE", r_val=mp2_env%ri_grad%scale_step_size)
515 CALL section_vals_val_get(cphf_section, "SOLVER_METHOD", i_val=mp2_env%ri_grad%z_solver_method)
516 CALL section_vals_val_get(cphf_section, "RESTART_EVERY", i_val=mp2_env%ri_grad%cphf_restart)
517 CALL section_vals_val_get(cphf_section, "ENFORCE_DECREASE", l_val=mp2_env%ri_grad%enforce_decrease)
518 CALL section_vals_val_get(cphf_section, "RECALC_RESIDUAL", l_val=mp2_env%ri_grad%recalc_residual)
519 CALL section_vals_val_get(cphf_section, "DO_POLAK_RIBIERE", l_val=mp2_env%ri_grad%polak_ribiere)
520 END IF
521
522 ! print some info about the MP2 parameters
523 unit_nr = cp_print_key_unit_nr(logger, mp2_section, "PRINT", &
524 extension=".mp2Log")
525 IF ((mp2_env%method .NE. mp2_method_none) .AND. unit_nr > 0) THEN
526 WRITE (unit_nr, '(T2,A)') ""
527 SELECT CASE (mp2_env%method)
528 CASE (mp2_method_direct)
529 WRITE (unit_nr, '(T2,A)') "MP2| using direct canonical MP2"
530 CASE (mp2_method_gpw)
531 WRITE (unit_nr, '(T2,A)') "MP2| using MP2 GPW style"
532 CASE (ri_mp2_method_gpw)
533 WRITE (unit_nr, '(T2,A)') "MP2| using RI-MP2-GPW"
534 CASE (ri_rpa_method_gpw)
535 WRITE (unit_nr, '(T2,A)') "RI-RPA| using GPW style"
536 CASE (ri_mp2_laplace)
537 WRITE (unit_nr, '(T2,A)') "RI-SOS-Laplace-MP2| using GPW style"
538 CASE (mp2_ri_optimize_basis)
539 WRITE (unit_nr, '(T2,A)') "MP2| Optimize RI auxiliary basis"
540 CASE DEFAULT
541 cpabort("")
542 END SELECT
543 WRITE (unit_nr, '(T2,A)') ""
544 CALL m_flush(unit_nr)
545 END IF
546
547 CALL cp_print_key_finished_output(unit_nr, logger, mp2_section, &
548 "PRINT")
549
550 CALL timestop(handle)
551
552 END SUBROUTINE read_mp2_section
553
554! **************************************************************************************************
555!> \brief ...
556!> \param method ...
557! **************************************************************************************************
558 SUBROUTINE check_method(method)
559 INTEGER, INTENT(IN) :: method
560
561 CHARACTER(len=*), PARAMETER :: routinen = 'check_method'
562
563 INTEGER :: handle
564
565 CALL timeset(routinen, handle)
566
567 IF (method .NE. mp2_method_none) THEN
568 cpabort("Please use not more than one method to compute the correlation energy.")
569 END IF
570
571 CALL timestop(handle)
572
573 END SUBROUTINE check_method
574END MODULE mp2_setup
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition cp_eri_mme_interface.F:12
cp_eri_mme_interface::cp_eri_mme_init_read_input
subroutine, public cp_eri_mme_init_read_input(mme_section, param)
Read input and initialize parameter type.
Definition cp_eri_mme_interface.F:249
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::read_float_object
elemental subroutine, public read_float_object(string, object, error_message)
Returns a floating point number read from a string including fraction like z1/z2.
Definition cp_parser_methods.F:1258
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::evgw
integer, parameter, public evgw
Definition input_constants.F:1080
input_constants::mp2_method_direct
integer, parameter, public mp2_method_direct
Definition input_constants.F:1059
input_constants::mp2_ri_optimize_basis
integer, parameter, public mp2_ri_optimize_basis
Definition input_constants.F:1059
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1254
input_constants::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1059
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1059
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1059
input_constants::mp2_method_none
integer, parameter, public mp2_method_none
Definition input_constants.F:1059
input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1059
input_constants::evgw0
integer, parameter, public evgw0
Definition input_constants.F:1080
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:807
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::max_line_length
integer, parameter, public max_line_length
Definition kinds.F:59
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::erfc_cutoff
subroutine, public erfc_cutoff(eps, omg, r_cutoff)
compute a truncation radius for the shortrange operator
Definition mathlib.F:1686
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
mp2_types::mp2_type
Definition mp2_types.F:345