Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types needed for MP2 calculations
10 : !> \par History
11 : !> 2011.05 created [Mauro Del Ben]
12 : !> \author MDB
13 : ! **************************************************************************************************
14 : MODULE 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 :
54 : CONTAINS
55 :
56 : ! **************************************************************************************************
57 : !> \brief ...
58 : !> \param input ...
59 : !> \param mp2_env ...
60 : ! **************************************************************************************************
61 500 : 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), &
68 500 : 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
72 500 : INTEGER, DIMENSION(:), POINTER :: tmplist
73 : LOGICAL :: do_mp2, do_opt_ri_basis, do_ri_mp2, &
74 : do_ri_sos_mp2, do_rpa, explicit
75 500 : 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 :
81 500 : CALL timeset(routineN, handle)
82 500 : logger => cp_get_default_logger()
83 :
84 500 : mp2_section => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION")
85 :
86 500 : mp2_env%method = mp2_method_none
87 :
88 : ! should come from input
89 500 : CALL section_vals_val_get(mp2_section, "MEMORY", r_val=mp2_env%mp2_memory)
90 500 : CALL section_vals_val_get(mp2_section, "SCALE_S", r_val=mp2_env%scale_S)
91 500 : CALL section_vals_val_get(mp2_section, "SCALE_T", r_val=mp2_env%scale_T)
92 500 : CALL section_vals_val_get(mp2_section, "GROUP_SIZE", i_val=mp2_env%mp2_num_proc)
93 500 : CALL section_vals_val_get(mp2_section, "E_GAP", r_val=mp2_env%e_gap)
94 500 : CALL section_vals_val_get(mp2_section, "E_RANGE", r_val=mp2_env%e_range)
95 :
96 500 : CALL section_vals_val_get(mp2_section, "MP2%_SECTION_PARAMETERS_", l_val=do_mp2)
97 500 : CALL section_vals_val_get(mp2_section, "MP2%BIG_SEND", l_val=mp2_env%direct_canonical%big_send)
98 500 : IF (do_mp2) THEN
99 32 : CALL check_method(mp2_env%method)
100 32 : CALL section_vals_val_get(mp2_section, "MP2%METHOD", i_val=mp2_env%method)
101 : END IF
102 :
103 500 : 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)
106 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%SIGMA_FUNCTIONAL", i_val=mp2_env%ri_rpa%sigma_param)
107 :
108 500 : IF (do_rpa) THEN
109 238 : CALL check_method(mp2_env%method)
110 238 : mp2_env%method = ri_rpa_method_gpw
111 : END IF
112 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%RPA_NUM_QUAD_POINTS", i_val=mp2_env%ri_rpa%rpa_num_quad_points)
113 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%NUM_INTEG_GROUPS", i_val=mp2_env%ri_rpa%rpa_num_integ_groups)
114 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%MM_STYLE", i_val=mp2_env%ri_rpa%mm_style)
115 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%MINIMAX_QUADRATURE", l_val=mp2_env%ri_rpa%minimax_quad)
116 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=mp2_env%ri_rpa%do_admm)
117 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%SCALE_RPA", r_val=mp2_env%ri_rpa%scale_rpa)
118 500 : mp2_env%ri_rpa%reuse_hfx = .FALSE.
119 :
120 : CALL section_vals_val_get(mp2_section, "RI_RPA%EXCHANGE_CORRECTION%_SECTION_PARAMETERS_", &
121 500 : i_val=mp2_env%ri_rpa%exchange_correction)
122 : CALL section_vals_val_get(mp2_section, "RI_RPA%EXCHANGE_CORRECTION%BLOCK_SIZE", &
123 500 : i_val=mp2_env%ri_rpa%exchange_block_size)
124 : CALL section_vals_val_get(mp2_section, "RI_RPA%EXCHANGE_CORRECTION%USE_HFX_IMPLEMENTATION", &
125 500 : l_val=mp2_env%ri_rpa%use_hfx_implementation)
126 :
127 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%RSE", l_val=mp2_env%ri_rpa%do_rse)
128 :
129 500 : CALL section_vals_val_get(mp2_section, "RI_RPA%PRINT_DGEMM_INFO", l_val=mp2_env%ri_rpa%print_dgemm_info)
130 :
131 500 : NULLIFY (gw_section)
132 500 : gw_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW")
133 : CALL section_vals_val_get(gw_section, "_SECTION_PARAMETERS_", &
134 500 : l_val=mp2_env%ri_rpa%do_ri_g0w0)
135 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SELF_CONSISTENCY", &
136 500 : i_val=gw_sc)
137 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_OCC", &
138 500 : i_val=mp2_env%ri_g0w0%corr_mos_occ)
139 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_VIRT", &
140 500 : i_val=mp2_env%ri_g0w0%corr_mos_virt)
141 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%NUMB_POLES", &
142 500 : i_val=mp2_env%ri_g0w0%num_poles)
143 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%NPARAM_PADE", &
144 500 : i_val=mp2_env%ri_g0w0%nparam_pade)
145 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%ANALYTIC_CONTINUATION", &
146 500 : i_val=mp2_env%ri_g0w0%analytic_continuation)
147 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%OMEGA_MAX_FIT", &
148 500 : r_val=mp2_env%ri_g0w0%omega_max_fit)
149 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CROSSING_SEARCH", &
150 500 : i_val=mp2_env%ri_g0w0%crossing_search)
151 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%FERMI_LEVEL_OFFSET", &
152 500 : r_val=mp2_env%ri_g0w0%fermi_level_offset)
153 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%HEDIN_SHIFT", &
154 500 : l_val=mp2_env%ri_g0w0%do_hedin_shift)
155 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EV_GW_ITER", &
156 500 : i_val=mp2_env%ri_g0w0%iter_evGW)
157 500 : 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", &
159 500 : i_val=mp2_env%ri_g0w0%iter_sc_GW0)
160 500 : 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", &
162 500 : r_val=mp2_env%ri_g0w0%eps_iter)
163 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_EXX", &
164 500 : i_val=mp2_env%ri_g0w0%print_exx)
165 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_SELF_ENERGY", &
166 500 : l_val=mp2_env%ri_g0w0%print_self_energy)
167 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%RI_SIGMA_X", &
168 500 : l_val=mp2_env%ri_g0w0%do_ri_Sigma_x)
169 :
170 500 : NULLIFY (r_vals)
171 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST", &
172 500 : r_vals=r_vals)
173 1500 : ALLOCATE (mp2_env%ri_g0w0%ic_corr_list(1)%array(SIZE(r_vals)))
174 1000 : mp2_env%ri_g0w0%ic_corr_list(1)%array(:) = r_vals(:)
175 500 : NULLIFY (r_vals)
176 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST_BETA", &
177 500 : r_vals=r_vals)
178 1500 : ALLOCATE (mp2_env%ri_g0w0%ic_corr_list(2)%array(SIZE(r_vals)))
179 1000 : 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", &
181 500 : l_val=mp2_env%ri_g0w0%do_gamma_only_sigma)
182 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%UPDATE_XC_ENERGY", &
183 500 : l_val=mp2_env%ri_g0w0%update_xc_energy)
184 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%REGULARIZATION_MINIMAX", &
185 500 : r_val=mp2_env%ri_g0w0%regularization_minimax)
186 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SOC", &
187 500 : i_val=mp2_env%ri_g0w0%soc_type)
188 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SOC_ENERGY_WINDOW", &
189 500 : r_val=mp2_env%ri_g0w0%soc_energy_window)
190 :
191 500 : NULLIFY (bse_section)
192 500 : bse_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW%BSE")
193 : CALL section_vals_val_get(bse_section, "_SECTION_PARAMETERS_", &
194 500 : l_val=mp2_env%bse%do_bse)
195 : CALL section_vals_val_get(bse_section, "SPIN_CONFIG", &
196 500 : i_val=mp2_env%bse%bse_spin_config)
197 : CALL section_vals_val_get(bse_section, "ENERGY_CUTOFF_OCC", &
198 500 : r_val=mp2_env%bse%bse_cutoff_occ)
199 : CALL section_vals_val_get(bse_section, "ENERGY_CUTOFF_EMPTY", &
200 500 : r_val=mp2_env%bse%bse_cutoff_empty)
201 : CALL section_vals_val_get(bse_section, "NUM_PRINT_EXC", &
202 500 : i_val=mp2_env%bse%num_print_exc)
203 : CALL section_vals_val_get(bse_section, "NUM_PRINT_EXC_DESCR", &
204 500 : i_val=mp2_env%bse%num_print_exc_descr)
205 : CALL section_vals_val_get(bse_section, "PRINT_DIRECTIONAL_EXC_DESCR", &
206 500 : l_val=mp2_env%bse%print_directional_exc_descr)
207 : CALL section_vals_val_get(bse_section, "PRINT_DIRECTIONAL_CROSSCORRELATION", &
208 500 : l_val=mp2_env%bse%print_directional_crosscorrelation, explicit=explicit)
209 500 : IF (explicit .AND. mp2_env%bse%print_directional_crosscorrelation .AND. &
210 : .NOT. mp2_env%bse%print_directional_exc_descr) THEN
211 : CALL cp_warn(__LOCATION__, &
212 0 : "PRINT_DIRECTIONAL_CROSSCORRELATION has no effect without PRINT_DIRECTIONAL_EXC_DESCR.")
213 : END IF
214 : CALL section_vals_val_get(bse_section, "EPS_X", &
215 500 : r_val=mp2_env%bse%eps_x)
216 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_EXC_EN", &
217 500 : i_val=mp2_env%bse%num_exc_en)
218 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_BUFFER_STATES", &
219 500 : i_val=mp2_env%bse%num_buffer_states)
220 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%BLOCK_SIZE", &
221 500 : i_val=mp2_env%bse%block_size)
222 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_GUESS_TRANSITIONS", &
223 500 : i_val=mp2_env%bse%num_guess_transitions)
224 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%MAX_SUBSPACE_FACTOR", &
225 500 : i_val=mp2_env%bse%max_subspace_factor)
226 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%MATVEC_BLOCK_COLUMNS", &
227 500 : i_val=mp2_env%bse%matvec_block_columns)
228 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%MEMORY_CHECK", &
229 500 : i_val=mp2_env%bse%memory_check)
230 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%MEMORY_BUDGET_GB", &
231 500 : r_val=mp2_env%bse%memory_budget_gb)
232 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%MAX_ITER", &
233 500 : i_val=mp2_env%bse%max_iter)
234 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%CONVERGENCE_CRITERION", &
235 500 : i_val=mp2_env%bse%convergence_criterion)
236 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%EPS_RES", &
237 500 : r_val=mp2_env%bse%eps_res)
238 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%EPS_ENERGY", &
239 500 : r_val=mp2_env%bse%eps_energy)
240 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%PRECONDITIONER", &
241 500 : i_val=mp2_env%bse%preconditioner)
242 : CALL section_vals_val_get(bse_section, "BSE_ITERAT%ABBA_SOLVER", &
243 500 : i_val=mp2_env%bse%abba_solver)
244 : CALL section_vals_val_get(bse_section, "BSE_DIAG_METHOD", &
245 500 : i_val=mp2_env%bse%bse_diag_method)
246 : CALL section_vals_val_get(bse_section, "TDA", &
247 500 : i_val=mp2_env%bse%flag_tda)
248 : CALL section_vals_val_get(bse_section, "USE_KS_ENERGIES", &
249 500 : l_val=mp2_env%bse%use_ks_energies)
250 : CALL section_vals_val_get(bse_section, "SCREENING_IN_W%_SECTION_PARAMETERS_", &
251 500 : i_val=mp2_env%bse%screening_method)
252 : CALL section_vals_val_get(bse_section, "SCREENING_IN_W%ALPHA", &
253 500 : r_val=mp2_env%bse%screening_factor)
254 : CALL section_vals_val_get(bse_section, "BSE_DEBUG_PRINT", &
255 500 : l_val=mp2_env%bse%bse_debug_print)
256 : CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%_SECTION_PARAMETERS_", &
257 500 : l_val=mp2_env%bse%bse_print_spectrum)
258 : CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_STEP_SIZE", &
259 500 : r_val=mp2_env%bse%bse_spectrum_freq_step_size)
260 : CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_STARTING_POINT", &
261 500 : r_val=mp2_env%bse%bse_spectrum_freq_start)
262 : CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_END_POINT", &
263 500 : r_val=mp2_env%bse%bse_spectrum_freq_end)
264 : CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%ETA_LIST", &
265 500 : r_vals=mp2_env%bse%bse_eta_spectrum_list)
266 : CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%_SECTION_PARAMETERS_", &
267 500 : i_val=print_level_NTO_analysis)
268 : ! All other print levels besides "off" should trigger the analysis
269 : ! cf. input/cp_output_handling.F:cp_print_key_section_create
270 500 : IF (print_level_NTO_analysis /= debug_print_level + 1) THEN
271 4 : mp2_env%bse%do_nto_analysis = .TRUE.
272 : ELSE
273 496 : mp2_env%bse%do_nto_analysis = .FALSE.
274 : END IF
275 : CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%EPS_NTO_EIGVAL", &
276 500 : r_val=mp2_env%bse%eps_nto_eigval)
277 : CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%EPS_OSC_STR", &
278 500 : r_val=mp2_env%bse%eps_nto_osc_str)
279 : CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%NUM_PRINT_EXC_NTOS", &
280 500 : i_val=mp2_env%bse%num_print_exc_ntos)
281 : CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%STATE_LIST", &
282 500 : EXPLICIT=mp2_env%bse%explicit_nto_list)
283 500 : IF (mp2_env%bse%explicit_nto_list) THEN
284 : CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%STATE_LIST", &
285 0 : i_vals=mp2_env%bse%bse_nto_state_list)
286 : END IF
287 :
288 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IMAGE_CHARGE_MODEL", &
289 500 : l_val=mp2_env%ri_g0w0%do_ic_model)
290 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC%PRINT_IC_LIST", &
291 500 : l_val=mp2_env%ri_g0w0%print_ic_values)
292 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC%EPS_DIST", &
293 500 : r_val=mp2_env%ri_g0w0%eps_dist)
294 :
295 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION", &
296 500 : l_val=mp2_env%ri_g0w0%do_periodic)
297 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%KPOINTS", &
298 500 : i_vals=mp2_env%ri_g0w0%kp_grid)
299 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%NUM_KP_GRIDS", &
300 500 : i_val=mp2_env%ri_g0w0%num_kp_grids)
301 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EPS_KPOINT", &
302 500 : r_val=mp2_env%ri_g0w0%eps_kpoint)
303 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%MO_COEFF_GAMMA", &
304 500 : l_val=mp2_env%ri_g0w0%do_mo_coeff_gamma)
305 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%AVERAGE_DEGENERATE_LEVELS", &
306 500 : l_val=mp2_env%ri_g0w0%do_average_deg_levels)
307 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EPS_EIGENVAL", &
308 500 : r_val=mp2_env%ri_g0w0%eps_eigenval)
309 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EXTRAPOLATE_KPOINTS", &
310 500 : l_val=mp2_env%ri_g0w0%do_extra_kpoints)
311 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%DO_AUX_BAS_GW", &
312 500 : l_val=mp2_env%ri_g0w0%do_aux_bas_gw)
313 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%FRACTION_AUX_MOS", &
314 500 : r_val=mp2_env%ri_g0w0%frac_aux_mos)
315 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%NUM_OMEGA_POINTS", &
316 500 : i_val=mp2_env%ri_g0w0%num_omega_points)
317 :
318 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%NPOINTS", &
319 500 : i_val=mp2_env%ri_g0w0%n_kp_in_kp_line)
320 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%SPECIAL_POINT", &
321 500 : n_rep_val=mp2_env%ri_g0w0%n_special_kp)
322 1014 : ALLOCATE (mp2_env%ri_g0w0%xkp_special_kp(3, mp2_env%ri_g0w0%n_special_kp))
323 528 : DO i_special_kp = 1, mp2_env%ri_g0w0%n_special_kp
324 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%SPECIAL_POINT", &
325 28 : i_rep_val=i_special_kp, c_vals=string_pointer)
326 28 : CPASSERT(SIZE(string_pointer(:), 1) == 3)
327 612 : DO i = 1, 3
328 : CALL read_float_object(string_pointer(i), &
329 : mp2_env%ri_g0w0%xkp_special_kp(i, i_special_kp), &
330 84 : error_message)
331 112 : IF (LEN_TRIM(error_message) > 0) CPABORT(TRIM(error_message))
332 : END DO
333 : END DO
334 :
335 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINTS_SELF_ENERGY", &
336 500 : i_vals=mp2_env%ri_g0w0%kp_grid_Sigma)
337 :
338 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%LOWER_BOUND", &
339 500 : r_val=mp2_env%ri_g0w0%dos_lower)
340 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%UPPER_BOUND", &
341 500 : r_val=mp2_env%ri_g0w0%dos_upper)
342 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%STEP", &
343 500 : r_val=mp2_env%ri_g0w0%dos_prec)
344 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MIN_LEVEL_SPECTRAL", &
345 500 : i_val=mp2_env%ri_g0w0%dos_min)
346 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MAX_LEVEL_SPECTRAL", &
347 500 : i_val=mp2_env%ri_g0w0%dos_max)
348 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MIN_LEVEL_SELF_ENERGY", &
349 500 : i_val=mp2_env%ri_g0w0%min_level_self_energy)
350 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MAX_LEVEL_SELF_ENERGY", &
351 500 : i_val=mp2_env%ri_g0w0%max_level_self_energy)
352 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%BROADENING", &
353 500 : r_val=mp2_env%ri_g0w0%dos_eta)
354 :
355 : mp2_env%ri_g0w0%do_kpoints_Sigma = mp2_env%ri_g0w0%n_special_kp > 0 .OR. &
356 : mp2_env%ri_g0w0%kp_grid_Sigma(1)* &
357 : mp2_env%ri_g0w0%kp_grid_Sigma(2)* &
358 500 : mp2_env%ri_g0w0%kp_grid_Sigma(3) > 0
359 :
360 : mp2_env%ri_g0w0%print_local_bandgap = BTEST(cp_print_key_should_output(logger%iter_info, &
361 : mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP"), &
362 500 : cp_p_file)
363 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%ENERGY_WINDOW", &
364 500 : r_val=mp2_env%ri_g0w0%energy_window_print_loc_bandgap)
365 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%ENERGY_SPACING", &
366 500 : r_val=mp2_env%ri_g0w0%energy_spacing_print_loc_bandgap)
367 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%LDOS_THRESHOLD_GAP", &
368 500 : r_val=mp2_env%ri_g0w0%ldos_thresh_print_loc_bandgap)
369 : CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%STRIDE", &
370 500 : i_vals=mp2_env%ri_g0w0%stride_loc_bandgap)
371 :
372 500 : NULLIFY (low_scaling_section)
373 500 : low_scaling_section => section_vals_get_subs_vals(mp2_section, "LOW_SCALING")
374 : CALL section_vals_val_get(low_scaling_section, "_SECTION_PARAMETERS_", &
375 500 : l_val=mp2_env%do_im_time)
376 :
377 500 : CALL section_vals_val_get(low_scaling_section, "MEMORY_CUT", i_val=mp2_env%ri_rpa_im_time%cut_memory)
378 500 : CALL section_vals_val_get(low_scaling_section, "MEMORY_INFO", l_val=mp2_env%ri_rpa_im_time%memory_info)
379 500 : CALL section_vals_val_get(low_scaling_section, "EPS_FILTER", r_val=mp2_env%ri_rpa_im_time%eps_filter)
380 500 : CALL section_vals_val_get(low_scaling_section, "EPS_STORAGE_SCALING", r_val=mp2_env%ri_rpa_im_time%eps_compress)
381 500 : mp2_env%ri_rpa_im_time%eps_compress = mp2_env%ri_rpa_im_time%eps_compress*mp2_env%ri_rpa_im_time%eps_filter
382 500 : mp2_env%ri_rpa_im_time%eps_compress = MAX(mp2_env%ri_rpa_im_time%eps_compress, 1.0E-16_dp)
383 500 : CALL section_vals_val_get(low_scaling_section, "EPS_FILTER_FACTOR", r_val=mp2_env%ri_rpa_im_time%eps_filter_factor)
384 :
385 : CALL section_vals_val_get(low_scaling_section, "DO_KPOINTS", &
386 500 : l_val=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
387 : CALL section_vals_val_get(low_scaling_section, "KPOINTS", &
388 500 : i_vals=mp2_env%ri_rpa_im_time%kp_grid)
389 2000 : mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma = SUM(mp2_env%ri_rpa_im_time%kp_grid) > 0
390 500 : IF (mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma) THEN
391 16 : CPASSERT(mp2_env%ri_g0w0%do_kpoints_Sigma)
392 : END IF
393 : CALL section_vals_val_get(low_scaling_section, "KPOINT_WEIGHTS_W", &
394 500 : i_val=mp2_env%ri_rpa_im_time%kpoint_weights_W_method)
395 : CALL section_vals_val_get(low_scaling_section, "EXPONENT_TAILORED_WEIGHTS", &
396 500 : r_val=mp2_env%ri_rpa_im_time%exp_tailored_weights)
397 : CALL section_vals_val_get(low_scaling_section, "REGULARIZATION_RI", &
398 500 : r_val=mp2_env%ri_rpa_im_time%regularization_RI)
399 : CALL section_vals_val_get(low_scaling_section, "EPS_EIGVAL_S", &
400 500 : r_val=mp2_env%ri_rpa_im_time%eps_eigval_S)
401 : CALL section_vals_val_get(low_scaling_section, "EPS_EIGVAL_S_GAMMA", &
402 500 : r_val=mp2_env%ri_rpa_im_time%eps_eigval_S_Gamma)
403 : CALL section_vals_val_get(low_scaling_section, "MAKE_CHI_POS_DEFINITE", &
404 500 : l_val=mp2_env%ri_rpa_im_time%make_chi_pos_definite)
405 : CALL section_vals_val_get(low_scaling_section, "MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
406 500 : l_val=mp2_env%ri_rpa_im_time%make_overlap_mat_ao_pos_definite)
407 : CALL section_vals_val_get(low_scaling_section, "TRUNC_COULOMB_RI_X", &
408 500 : l_val=mp2_env%ri_rpa_im_time%trunc_coulomb_ri_x)
409 : CALL section_vals_val_get(low_scaling_section, "DO_EXTRAPOLATE_KPOINTS", &
410 500 : l_val=mp2_env%ri_rpa_im_time%do_extrapolate_kpoints)
411 : CALL section_vals_val_get(low_scaling_section, "REL_CUTOFF_TRUNC_COULOMB_RI_X", &
412 500 : r_val=mp2_env%ri_rpa_im_time%rel_cutoff_trunc_coulomb_ri_x)
413 : CALL section_vals_val_get(low_scaling_section, "K_MESH_G_FACTOR", &
414 500 : i_val=mp2_env%ri_rpa_im_time%k_mesh_g_factor)
415 :
416 : CALL section_vals_val_get(low_scaling_section, "KEEP_QUADRATURE", &
417 500 : l_val=mp2_env%ri_rpa_im_time%keep_quad)
418 :
419 : CALL section_vals_val_get(low_scaling_section, "MIN_BLOCK_SIZE", &
420 500 : i_val=mp2_env%ri_rpa_im_time%min_bsize)
421 :
422 : CALL section_vals_val_get(low_scaling_section, "MIN_BLOCK_SIZE_MO", &
423 500 : i_val=mp2_env%ri_rpa_im_time%min_bsize_mo)
424 :
425 500 : CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
426 500 : IF (do_ri_sos_mp2) THEN
427 44 : CALL check_method(mp2_env%method)
428 44 : mp2_env%method = ri_mp2_laplace
429 : END IF
430 500 : CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%QUADRATURE_POINTS", i_val=mp2_env%ri_laplace%n_quadrature)
431 500 : CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%NUM_INTEG_GROUPS", i_val=mp2_env%ri_laplace%num_integ_groups)
432 :
433 500 : CALL section_vals_val_get(mp2_section, "RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
434 500 : IF (do_ri_mp2) THEN
435 180 : CALL check_method(mp2_env%method)
436 180 : mp2_env%method = ri_mp2_method_gpw
437 : END IF
438 500 : CALL section_vals_val_get(mp2_section, "RI_MP2%BLOCK_SIZE", i_val=mp2_env%ri_mp2%block_size)
439 500 : CALL section_vals_val_get(mp2_section, "RI_MP2%NUMBER_INTEGRATION_GROUPS", i_val=mp2_env%ri_mp2%number_integration_groups)
440 500 : CALL section_vals_val_get(mp2_section, "RI_MP2%PRINT_DGEMM_INFO", l_val=mp2_env%ri_mp2%print_dgemm_info)
441 :
442 500 : CALL section_vals_val_get(mp2_section, "RI%ROW_BLOCK", i_val=mp2_env%block_size_row)
443 500 : CALL section_vals_val_get(mp2_section, "RI%COL_BLOCK", i_val=mp2_env%block_size_col)
444 500 : CALL section_vals_val_get(mp2_section, "RI%CALC_COND_NUM", l_val=mp2_env%calc_PQ_cond_num)
445 500 : CALL section_vals_val_get(mp2_section, "RI%DO_SVD", l_val=mp2_env%do_svd)
446 500 : CALL section_vals_val_get(mp2_section, "RI%EPS_SVD", r_val=mp2_env%eps_svd)
447 500 : CALL section_vals_val_get(mp2_section, "RI%ERI_BLKSIZE", i_vals=mp2_env%eri_blksize)
448 500 : CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%POTENTIAL_TYPE", i_val=mp2_env%ri_metric%potential_type)
449 500 : CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%OMEGA", r_val=mp2_env%ri_metric%omega)
450 500 : CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%EPS_RANGE", r_val=mp2_env%eps_range)
451 500 : CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%CUTOFF_RADIUS", r_val=mp2_env%ri_metric%cutoff_radius)
452 500 : CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%T_C_G_DATA", c_val=mp2_env%ri_metric%filename)
453 500 : IF (mp2_env%ri_metric%potential_type == do_potential_short) THEN
454 0 : CALL erfc_cutoff(mp2_env%eps_range, mp2_env%ri_metric%omega, mp2_env%ri_metric%cutoff_radius)
455 : END IF
456 :
457 500 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%_SECTION_PARAMETERS_", l_val=do_opt_ri_basis)
458 500 : IF (do_opt_ri_basis) THEN
459 6 : CALL check_method(mp2_env%method)
460 6 : mp2_env%method = mp2_ri_optimize_basis
461 : END IF
462 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%DELTA_I_REL", &
463 500 : r_val=mp2_env%ri_opt_param%DI_rel)
464 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%DELTA_RI", &
465 500 : r_val=mp2_env%ri_opt_param%DRI)
466 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%EPS_DERIV", &
467 500 : r_val=mp2_env%ri_opt_param%eps_step)
468 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%MAX_ITER", &
469 500 : i_val=mp2_env%ri_opt_param%max_num_iter)
470 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%BASIS_SIZE", &
471 500 : i_val=mp2_env%ri_opt_param%basis_quality)
472 500 : NULLIFY (tmplist)
473 : CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%NUM_FUNC", &
474 500 : i_vals=tmplist)
475 500 : IF (tmplist(1) > 0) THEN
476 6 : ALLOCATE (mp2_env%ri_opt_param%RI_nset_per_l(0:SIZE(tmplist) - 1))
477 10 : mp2_env%ri_opt_param%RI_nset_per_l = 0
478 10 : DO ival = 1, SIZE(tmplist)
479 10 : mp2_env%ri_opt_param%RI_nset_per_l(ival - 1) = tmplist(ival)
480 : END DO
481 : END IF
482 :
483 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%ERI_METHOD", i_val=mp2_env%eri_method)
484 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%SIZE_LATTICE_SUM", i_val=mp2_env%mp2_gpw%size_lattice_sum)
485 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_FILTER", r_val=mp2_env%mp2_gpw%eps_filter)
486 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_GRID", r_val=mp2_env%mp2_gpw%eps_grid)
487 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%CUTOFF", r_val=mp2_env%mp2_gpw%cutoff)
488 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%REL_CUTOFF", r_val=mp2_env%mp2_gpw%relative_cutoff)
489 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%PRINT_LEVEL", i_val=mp2_env%mp2_gpw%print_level)
490 500 : CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_PGF_ORB_S", r_val=mp2_env%mp2_gpw%eps_pgf_orb_S)
491 : CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
492 500 : i_val=mp2_env%potential_parameter%potential_type)
493 : CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%TRUNCATION_RADIUS", &
494 500 : r_val=mp2_env%potential_parameter%cutoff_radius)
495 : CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%POTENTIAL_DATA", &
496 500 : c_val=mp2_env%potential_parameter%filename)
497 : CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%OMEGA", &
498 500 : r_val=mp2_env%potential_parameter%omega)
499 : CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%SCALE_COULOMB", &
500 500 : r_val=mp2_env%potential_parameter%scale_coulomb)
501 : CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%SCALE_LONGRANGE", &
502 500 : r_val=mp2_env%potential_parameter%scale_longrange)
503 :
504 : NULLIFY (mp2_env%eri_mme_param)
505 12500 : ALLOCATE (mp2_env%eri_mme_param)
506 :
507 500 : IF (mp2_env%eri_method == do_eri_mme) THEN
508 34 : eri_mme_section => section_vals_get_subs_vals(mp2_section, "INTEGRALS%ERI_MME")
509 34 : CALL cp_eri_mme_init_read_input(eri_mme_section, mp2_env%eri_mme_param)
510 : END IF
511 :
512 : ! Set some parameters in case of P screening
513 500 : mp2_env%not_last_hfx = .TRUE.
514 500 : mp2_env%p_screen = .TRUE.
515 :
516 : ! Set the CPHF section
517 500 : CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%FREE_HFX_BUFFER", l_val=mp2_env%ri_grad%free_hfx_buffer)
518 500 : CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%EPS_CANONICAL", r_val=mp2_env%ri_grad%eps_canonical)
519 500 : CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%DOT_PRODUCT_BLKSIZE", i_val=mp2_env%ri_grad%dot_blksize)
520 500 : CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%MAX_PARALLEL_COMM", i_val=mp2_env%ri_grad%max_parallel_comm)
521 500 : cphf_section => section_vals_get_subs_vals(mp2_section, "CANONICAL_GRADIENTS%CPHF")
522 500 : IF (ASSOCIATED(cphf_section)) THEN
523 500 : CALL section_vals_val_get(cphf_section, "MAX_ITER", i_val=mp2_env%ri_grad%cphf_max_num_iter)
524 500 : CALL section_vals_val_get(cphf_section, "EPS_CONV", r_val=mp2_env%ri_grad%cphf_eps_conv)
525 500 : CALL section_vals_val_get(cphf_section, "SCALE_STEP_SIZE", r_val=mp2_env%ri_grad%scale_step_size)
526 500 : CALL section_vals_val_get(cphf_section, "SOLVER_METHOD", i_val=mp2_env%ri_grad%z_solver_method)
527 500 : CALL section_vals_val_get(cphf_section, "RESTART_EVERY", i_val=mp2_env%ri_grad%cphf_restart)
528 500 : CALL section_vals_val_get(cphf_section, "ENFORCE_DECREASE", l_val=mp2_env%ri_grad%enforce_decrease)
529 500 : CALL section_vals_val_get(cphf_section, "RECALC_RESIDUAL", l_val=mp2_env%ri_grad%recalc_residual)
530 500 : CALL section_vals_val_get(cphf_section, "DO_POLAK_RIBIERE", l_val=mp2_env%ri_grad%polak_ribiere)
531 : END IF
532 :
533 : ! print some info about the MP2 parameters
534 : unit_nr = cp_print_key_unit_nr(logger, mp2_section, "PRINT", &
535 500 : extension=".mp2Log")
536 500 : IF ((mp2_env%method /= mp2_method_none) .AND. unit_nr > 0) THEN
537 250 : WRITE (unit_nr, '(T2,A)') ""
538 259 : SELECT CASE (mp2_env%method)
539 : CASE (mp2_method_direct)
540 9 : WRITE (unit_nr, '(T2,A)') "MP2| using direct canonical MP2"
541 : CASE (mp2_method_gpw)
542 7 : WRITE (unit_nr, '(T2,A)') "MP2| using MP2 GPW style"
543 : CASE (ri_mp2_method_gpw)
544 90 : WRITE (unit_nr, '(T2,A)') "MP2| using RI-MP2-GPW"
545 : CASE (ri_rpa_method_gpw)
546 119 : WRITE (unit_nr, '(T2,A)') "RI-RPA| using GPW style"
547 : CASE (ri_mp2_laplace)
548 22 : WRITE (unit_nr, '(T2,A)') "RI-SOS-Laplace-MP2| using GPW style"
549 : CASE (mp2_ri_optimize_basis)
550 3 : WRITE (unit_nr, '(T2,A)') "MP2| Optimize RI auxiliary basis"
551 : CASE DEFAULT
552 250 : CPABORT("Unknown MP2 method")
553 : END SELECT
554 250 : WRITE (unit_nr, '(T2,A)') ""
555 250 : CALL m_flush(unit_nr)
556 : END IF
557 :
558 : CALL cp_print_key_finished_output(unit_nr, logger, mp2_section, &
559 500 : "PRINT")
560 :
561 500 : CALL timestop(handle)
562 :
563 4500 : END SUBROUTINE read_mp2_section
564 :
565 : ! **************************************************************************************************
566 : !> \brief ...
567 : !> \param method ...
568 : ! **************************************************************************************************
569 500 : SUBROUTINE check_method(method)
570 : INTEGER, INTENT(IN) :: method
571 :
572 : CHARACTER(len=*), PARAMETER :: routineN = 'check_method'
573 :
574 : INTEGER :: handle
575 :
576 500 : CALL timeset(routineN, handle)
577 :
578 500 : IF (method /= mp2_method_none) THEN
579 0 : CPABORT("Please use not more than one method to compute the correlation energy.")
580 : END IF
581 :
582 500 : CALL timestop(handle)
583 :
584 500 : END SUBROUTINE check_method
585 : END MODULE mp2_setup
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