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mp2_setup.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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 USE cp_parser_methods, ONLY: read_float_object
23 USE input_constants, ONLY: &
24 do_eri_mme, do_potential_short, mp2_method_direct, mp2_method_gpw, mp2_method_none, &
25 mp2_ri_optimize_basis, ri_mp2_laplace, ri_mp2_method_gpw, ri_rpa_method_gpw
26 USE input_section_types, ONLY: section_vals_get_subs_vals,&
27 section_vals_type,&
28 section_vals_val_get
29 USE kinds, ONLY: default_string_length,&
30 dp,&
31 max_line_length
32 USE machine, ONLY: m_flush
33 USE mathlib, ONLY: erfc_cutoff
34 USE mp2_types, ONLY: mp2_method_direct,&
35 mp2_method_gpw,&
36 mp2_method_none,&
37 mp2_ri_optimize_basis,&
38 mp2_type,&
39 ri_mp2_laplace,&
40 ri_mp2_method_gpw,&
41 ri_rpa_method_gpw
42#include "./base/base_uses.f90"
43
44 IMPLICIT NONE
45
46 PRIVATE
47
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_setup'
49
50 PUBLIC :: read_mp2_section
51
52CONTAINS
53
54! **************************************************************************************************
55!> \brief ...
56!> \param input ...
57!> \param mp2_env ...
58! **************************************************************************************************
59 SUBROUTINE read_mp2_section(input, mp2_env)
60 TYPE(section_vals_type), POINTER :: input
61 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
62
63 CHARACTER(len=*), PARAMETER :: routinen = 'read_mp2_section'
64
65 CHARACTER(LEN=default_string_length), &
66 DIMENSION(:), POINTER :: string_pointer
67 CHARACTER(LEN=max_line_length) :: error_message
68 INTEGER :: handle, i, i_special_kp, ival, unit_nr
69 INTEGER, DIMENSION(:), POINTER :: tmplist
70 LOGICAL :: do_mp2, do_opt_ri_basis, do_ri_mp2, &
71 do_ri_sos_mp2, do_rpa
72 REAL(kind=dp), DIMENSION(:), POINTER :: r_vals
73 TYPE(cp_logger_type), POINTER :: logger
74 TYPE(section_vals_type), POINTER :: bse_section, cphf_section, &
75 eri_mme_section, gw_section, &
76 low_scaling_section, mp2_section
77
78 CALL timeset(routinen, handle)
79 logger => cp_get_default_logger()
80
81 mp2_section => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION")
82
83 mp2_env%method = mp2_method_none
84
85 ! should come from input
86 CALL section_vals_val_get(mp2_section, "MEMORY", r_val=mp2_env%mp2_memory)
87 CALL section_vals_val_get(mp2_section, "SCALE_S", r_val=mp2_env%scale_S)
88 CALL section_vals_val_get(mp2_section, "SCALE_T", r_val=mp2_env%scale_T)
89 CALL section_vals_val_get(mp2_section, "GROUP_SIZE", i_val=mp2_env%mp2_num_proc)
90 CALL section_vals_val_get(mp2_section, "E_GAP", r_val=mp2_env%e_gap)
91 CALL section_vals_val_get(mp2_section, "E_RANGE", r_val=mp2_env%e_range)
92
93 CALL section_vals_val_get(mp2_section, "MP2%_SECTION_PARAMETERS_", l_val=do_mp2)
94 CALL section_vals_val_get(mp2_section, "MP2%BIG_SEND", l_val=mp2_env%direct_canonical%big_send)
95 IF (do_mp2) THEN
96 CALL check_method(mp2_env%method)
97 CALL section_vals_val_get(mp2_section, "MP2%METHOD", i_val=mp2_env%method)
98 END IF
99
100 CALL section_vals_val_get(mp2_section, "RI_RPA%_SECTION_PARAMETERS_", l_val=do_rpa)
101 IF (do_rpa) THEN
102 CALL check_method(mp2_env%method)
103 mp2_env%method = ri_rpa_method_gpw
104 END IF
105 CALL section_vals_val_get(mp2_section, "RI_RPA%RPA_NUM_QUAD_POINTS", i_val=mp2_env%ri_rpa%rpa_num_quad_points)
106 CALL section_vals_val_get(mp2_section, "RI_RPA%NUM_INTEG_GROUPS", i_val=mp2_env%ri_rpa%rpa_num_integ_groups)
107 CALL section_vals_val_get(mp2_section, "RI_RPA%MM_STYLE", i_val=mp2_env%ri_rpa%mm_style)
108 CALL section_vals_val_get(mp2_section, "RI_RPA%MINIMAX_QUADRATURE", l_val=mp2_env%ri_rpa%minimax_quad)
109 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=mp2_env%ri_rpa%do_admm)
110 CALL section_vals_val_get(mp2_section, "RI_RPA%SCALE_RPA", r_val=mp2_env%ri_rpa%scale_rpa)
111 mp2_env%ri_rpa%reuse_hfx = .false.
112
113 CALL section_vals_val_get(mp2_section, "RI_RPA%AXK", l_val=mp2_env%ri_rpa%do_ri_axk)
114
115 CALL section_vals_val_get(mp2_section, "RI_RPA%RSE", l_val=mp2_env%ri_rpa%do_rse)
116 CALL section_vals_val_get(mp2_section, "RI_RPA%PRINT_DGEMM_INFO", l_val=mp2_env%ri_rpa%print_dgemm_info)
117
118 NULLIFY (gw_section)
119 gw_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW")
120 CALL section_vals_val_get(gw_section, "_SECTION_PARAMETERS_", &
121 l_val=mp2_env%ri_rpa%do_ri_g0w0)
122 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_OCC", &
123 i_val=mp2_env%ri_g0w0%corr_mos_occ)
124 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_VIRT", &
125 i_val=mp2_env%ri_g0w0%corr_mos_virt)
126 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%NUMB_POLES", &
127 i_val=mp2_env%ri_g0w0%num_poles)
128 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%NPARAM_PADE", &
129 i_val=mp2_env%ri_g0w0%nparam_pade)
130 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%ANALYTIC_CONTINUATION", &
131 i_val=mp2_env%ri_g0w0%analytic_continuation)
132 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%OMEGA_MAX_FIT", &
133 r_val=mp2_env%ri_g0w0%omega_max_fit)
134 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CROSSING_SEARCH", &
135 i_val=mp2_env%ri_g0w0%crossing_search)
136 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%FERMI_LEVEL_OFFSET", &
137 r_val=mp2_env%ri_g0w0%fermi_level_offset)
138 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EV_GW_ITER", &
139 i_val=mp2_env%ri_g0w0%iter_evGW)
140 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SC_GW0_ITER", &
141 i_val=mp2_env%ri_g0w0%iter_sc_GW0)
142 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EPS_ITER", &
143 r_val=mp2_env%ri_g0w0%eps_iter)
144 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_EXX", &
145 i_val=mp2_env%ri_g0w0%print_exx)
146 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_SELF_ENERGY", &
147 l_val=mp2_env%ri_g0w0%print_self_energy)
148 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%RI_SIGMA_X", &
149 l_val=mp2_env%ri_g0w0%do_ri_Sigma_x)
150 NULLIFY (r_vals)
151 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST", &
152 r_vals=r_vals)
153 ALLOCATE (mp2_env%ri_g0w0%ic_corr_list(1)%array(SIZE(r_vals)))
154 mp2_env%ri_g0w0%ic_corr_list(1)%array(:) = r_vals(:)
155 NULLIFY (r_vals)
156 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST_BETA", &
157 r_vals=r_vals)
158 ALLOCATE (mp2_env%ri_g0w0%ic_corr_list(2)%array(SIZE(r_vals)))
159 mp2_env%ri_g0w0%ic_corr_list(2)%array(:) = r_vals(:)
160 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%GAMMA_ONLY_SIGMA", &
161 l_val=mp2_env%ri_g0w0%do_gamma_only_sigma)
162 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%UPDATE_XC_ENERGY", &
163 l_val=mp2_env%ri_g0w0%update_xc_energy)
164 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%REGULARIZATION_MINIMAX", &
165 r_val=mp2_env%ri_g0w0%regularization_minimax)
166 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SOC", &
167 i_val=mp2_env%ri_g0w0%soc_type)
168 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SOC_ENERGY_WINDOW", &
169 r_val=mp2_env%ri_g0w0%soc_energy_window)
170
171 NULLIFY (bse_section)
172 bse_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW%BSE")
173 CALL section_vals_val_get(bse_section, "_SECTION_PARAMETERS_", &
174 l_val=mp2_env%ri_g0w0%do_bse)
175 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%SPIN_CONFIG", &
176 i_val=mp2_env%ri_g0w0%bse_spin_config)
177 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%ENERGY_CUTOFF_OCC", &
178 r_val=mp2_env%ri_g0w0%bse_cutoff_occ)
179 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%ENERGY_CUTOFF_VIRT", &
180 r_val=mp2_env%ri_g0w0%bse_cutoff_virt)
181 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%NUM_PRINT_EXC", &
182 i_val=mp2_env%ri_g0w0%num_print_exc)
183 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%EPS_X", &
184 r_val=mp2_env%ri_g0w0%eps_x)
185 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%DAVIDSON_ABORT_COND", &
186 i_val=mp2_env%ri_g0w0%davidson_abort_cond)
187 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%NUM_EXC_EN", &
188 i_val=mp2_env%ri_g0w0%num_exc_en)
189 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%NUM_ADD_START_Z_SPACE", &
190 i_val=mp2_env%ri_g0w0%num_add_start_z_space)
191 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%FAC_MAX_Z_SPACE", &
192 i_val=mp2_env%ri_g0w0%fac_max_z_space)
193 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%NUM_NEW_T", &
194 i_val=mp2_env%ri_g0w0%num_new_t)
195 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%EPS_RES", &
196 r_val=mp2_env%ri_g0w0%eps_res)
197 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%EPS_EXC_EN", &
198 r_val=mp2_env%ri_g0w0%eps_exc_en)
199 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%NUM_DAVIDSON_ITER", &
200 i_val=mp2_env%ri_g0w0%num_davidson_iter)
201 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_ITERAT%Z_SPACE_ENERGY_CUTOFF", &
202 r_val=mp2_env%ri_g0w0%z_space_energy_cutoff)
203 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_DIAG_METHOD", &
204 i_val=mp2_env%ri_g0w0%bse_diag_method)
205 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_APPROX", &
206 i_val=mp2_env%ri_g0w0%bse_approx)
207 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%BSE%BSE_DEBUG_PRINT", &
208 l_val=mp2_env%ri_g0w0%bse_debug_print)
209
210 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IMAGE_CHARGE_MODEL", &
211 l_val=mp2_env%ri_g0w0%do_ic_model)
212 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC%PRINT_IC_LIST", &
213 l_val=mp2_env%ri_g0w0%print_ic_values)
214 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC%EPS_DIST", &
215 r_val=mp2_env%ri_g0w0%eps_dist)
216
217 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION", &
218 l_val=mp2_env%ri_g0w0%do_periodic)
219 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%KPOINTS", &
220 i_vals=mp2_env%ri_g0w0%kp_grid)
221 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%NUM_KP_GRIDS", &
222 i_val=mp2_env%ri_g0w0%num_kp_grids)
223 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EPS_KPOINT", &
224 r_val=mp2_env%ri_g0w0%eps_kpoint)
225 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%MO_COEFF_GAMMA", &
226 l_val=mp2_env%ri_g0w0%do_mo_coeff_gamma)
227 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%AVERAGE_DEGENERATE_LEVELS", &
228 l_val=mp2_env%ri_g0w0%do_average_deg_levels)
229 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EPS_EIGENVAL", &
230 r_val=mp2_env%ri_g0w0%eps_eigenval)
231 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%EXTRAPOLATE_KPOINTS", &
232 l_val=mp2_env%ri_g0w0%do_extra_kpoints)
233 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%DO_AUX_BAS_GW", &
234 l_val=mp2_env%ri_g0w0%do_aux_bas_gw)
235 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%FRACTION_AUX_MOS", &
236 r_val=mp2_env%ri_g0w0%frac_aux_mos)
237 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PERIODIC_CORRECTION%NUM_OMEGA_POINTS", &
238 i_val=mp2_env%ri_g0w0%num_omega_points)
239
240 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%NPOINTS", &
241 i_val=mp2_env%ri_g0w0%n_kp_in_kp_line)
242 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%SPECIAL_POINT", &
243 n_rep_val=mp2_env%ri_g0w0%n_special_kp)
244 ALLOCATE (mp2_env%ri_g0w0%xkp_special_kp(3, mp2_env%ri_g0w0%n_special_kp))
245 DO i_special_kp = 1, mp2_env%ri_g0w0%n_special_kp
246 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINT_SET%SPECIAL_POINT", &
247 i_rep_val=i_special_kp, c_vals=string_pointer)
248 cpassert(SIZE(string_pointer(:), 1) == 3)
249 DO i = 1, 3
250 CALL read_float_object(string_pointer(i), &
251 mp2_env%ri_g0w0%xkp_special_kp(i, i_special_kp), &
252 error_message)
253 IF (len_trim(error_message) > 0) cpabort(trim(error_message))
254 END DO
255 END DO
256
257 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%KPOINTS_SELF_ENERGY", &
258 i_vals=mp2_env%ri_g0w0%kp_grid_Sigma)
259
260 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%LOWER_BOUND", &
261 r_val=mp2_env%ri_g0w0%dos_lower)
262 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%UPPER_BOUND", &
263 r_val=mp2_env%ri_g0w0%dos_upper)
264 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%STEP", &
265 r_val=mp2_env%ri_g0w0%dos_prec)
266 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MIN_LEVEL_SPECTRAL", &
267 i_val=mp2_env%ri_g0w0%dos_min)
268 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MAX_LEVEL_SPECTRAL", &
269 i_val=mp2_env%ri_g0w0%dos_max)
270 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MIN_LEVEL_SELF_ENERGY", &
271 i_val=mp2_env%ri_g0w0%min_level_self_energy)
272 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%MAX_LEVEL_SELF_ENERGY", &
273 i_val=mp2_env%ri_g0w0%max_level_self_energy)
274 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%GW_DOS%BROADENING", &
275 r_val=mp2_env%ri_g0w0%dos_eta)
276
277 mp2_env%ri_g0w0%do_kpoints_Sigma = mp2_env%ri_g0w0%n_special_kp > 0 .OR. &
278 mp2_env%ri_g0w0%kp_grid_Sigma(1)* &
279 mp2_env%ri_g0w0%kp_grid_Sigma(2)* &
280 mp2_env%ri_g0w0%kp_grid_Sigma(3) > 0
281
282 mp2_env%ri_g0w0%print_local_bandgap = btest(cp_print_key_should_output(logger%iter_info, &
283 mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP"), &
284 cp_p_file)
285 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%ENERGY_WINDOW", &
286 r_val=mp2_env%ri_g0w0%energy_window_print_loc_bandgap)
287 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%ENERGY_SPACING", &
288 r_val=mp2_env%ri_g0w0%energy_spacing_print_loc_bandgap)
289 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%LDOS_THRESHOLD_GAP", &
290 r_val=mp2_env%ri_g0w0%ldos_thresh_print_loc_bandgap)
291 CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT%LOCAL_BANDGAP%STRIDE", &
292 i_vals=mp2_env%ri_g0w0%stride_loc_bandgap)
293
294 NULLIFY (low_scaling_section)
295 low_scaling_section => section_vals_get_subs_vals(mp2_section, "LOW_SCALING")
296 CALL section_vals_val_get(low_scaling_section, "_SECTION_PARAMETERS_", &
297 l_val=mp2_env%do_im_time)
298
299 CALL section_vals_val_get(low_scaling_section, "MEMORY_CUT", i_val=mp2_env%ri_rpa_im_time%cut_memory)
300 CALL section_vals_val_get(low_scaling_section, "MEMORY_INFO", l_val=mp2_env%ri_rpa_im_time%memory_info)
301 CALL section_vals_val_get(low_scaling_section, "EPS_FILTER", r_val=mp2_env%ri_rpa_im_time%eps_filter)
302 CALL section_vals_val_get(low_scaling_section, "EPS_STORAGE_SCALING", r_val=mp2_env%ri_rpa_im_time%eps_compress)
303 mp2_env%ri_rpa_im_time%eps_compress = mp2_env%ri_rpa_im_time%eps_compress*mp2_env%ri_rpa_im_time%eps_filter
304 mp2_env%ri_rpa_im_time%eps_compress = max(mp2_env%ri_rpa_im_time%eps_compress, 1.0e-16_dp)
305 CALL section_vals_val_get(low_scaling_section, "EPS_FILTER_FACTOR", r_val=mp2_env%ri_rpa_im_time%eps_filter_factor)
306
307 CALL section_vals_val_get(low_scaling_section, "DO_KPOINTS", &
308 l_val=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
309 CALL section_vals_val_get(low_scaling_section, "KPOINTS", &
310 i_vals=mp2_env%ri_rpa_im_time%kp_grid)
311 mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma = sum(mp2_env%ri_rpa_im_time%kp_grid) > 0
312 IF (mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma) THEN
313 cpassert(mp2_env%ri_g0w0%do_kpoints_Sigma)
314 END IF
315 CALL section_vals_val_get(low_scaling_section, "KPOINT_WEIGHTS_W", &
316 i_val=mp2_env%ri_rpa_im_time%kpoint_weights_W_method)
317 CALL section_vals_val_get(low_scaling_section, "EXPONENT_TAILORED_WEIGHTS", &
318 r_val=mp2_env%ri_rpa_im_time%exp_tailored_weights)
319 CALL section_vals_val_get(low_scaling_section, "REGULARIZATION_RI", &
320 r_val=mp2_env%ri_rpa_im_time%regularization_RI)
321 CALL section_vals_val_get(low_scaling_section, "EPS_EIGVAL_S", &
322 r_val=mp2_env%ri_rpa_im_time%eps_eigval_S)
323 CALL section_vals_val_get(low_scaling_section, "EPS_EIGVAL_S_GAMMA", &
324 r_val=mp2_env%ri_rpa_im_time%eps_eigval_S_Gamma)
325 CALL section_vals_val_get(low_scaling_section, "MAKE_CHI_POS_DEFINITE", &
326 l_val=mp2_env%ri_rpa_im_time%make_chi_pos_definite)
327 CALL section_vals_val_get(low_scaling_section, "MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
328 l_val=mp2_env%ri_rpa_im_time%make_overlap_mat_ao_pos_definite)
329 CALL section_vals_val_get(low_scaling_section, "TRUNC_COULOMB_RI_X", &
330 l_val=mp2_env%ri_rpa_im_time%trunc_coulomb_ri_x)
331 CALL section_vals_val_get(low_scaling_section, "DO_EXTRAPOLATE_KPOINTS", &
332 l_val=mp2_env%ri_rpa_im_time%do_extrapolate_kpoints)
333 CALL section_vals_val_get(low_scaling_section, "REL_CUTOFF_TRUNC_COULOMB_RI_X", &
334 r_val=mp2_env%ri_rpa_im_time%rel_cutoff_trunc_coulomb_ri_x)
335 CALL section_vals_val_get(low_scaling_section, "K_MESH_G_FACTOR", &
336 i_val=mp2_env%ri_rpa_im_time%k_mesh_g_factor)
337
338 CALL section_vals_val_get(low_scaling_section, "KEEP_QUADRATURE", &
339 l_val=mp2_env%ri_rpa_im_time%keep_quad)
340 NULLIFY (mp2_env%ri_rpa_im_time%tau_tj)
341 NULLIFY (mp2_env%ri_rpa_im_time%tau_wj)
342 NULLIFY (mp2_env%ri_rpa_im_time%tj)
343 NULLIFY (mp2_env%ri_rpa_im_time%wj)
344 NULLIFY (mp2_env%ri_rpa_im_time%weights_cos_tf_t_to_w)
345 NULLIFY (mp2_env%ri_rpa_im_time%weights_cos_tf_w_to_t)
346
347 CALL section_vals_val_get(low_scaling_section, "MIN_BLOCK_SIZE", &
348 i_val=mp2_env%ri_rpa_im_time%min_bsize)
349
350 CALL section_vals_val_get(low_scaling_section, "MIN_BLOCK_SIZE_MO", &
351 i_val=mp2_env%ri_rpa_im_time%min_bsize_mo)
352
353 CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
354 IF (do_ri_sos_mp2) THEN
355 CALL check_method(mp2_env%method)
356 mp2_env%method = ri_mp2_laplace
357 END IF
358 CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%QUADRATURE_POINTS", i_val=mp2_env%ri_laplace%n_quadrature)
359 CALL section_vals_val_get(mp2_section, "RI_SOS_MP2%NUM_INTEG_GROUPS", i_val=mp2_env%ri_laplace%num_integ_groups)
360
361 CALL section_vals_val_get(mp2_section, "RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
362 IF (do_ri_mp2) THEN
363 CALL check_method(mp2_env%method)
364 mp2_env%method = ri_mp2_method_gpw
365 END IF
366 CALL section_vals_val_get(mp2_section, "RI_MP2%BLOCK_SIZE", i_val=mp2_env%ri_mp2%block_size)
367 CALL section_vals_val_get(mp2_section, "RI_MP2%NUMBER_INTEGRATION_GROUPS", i_val=mp2_env%ri_mp2%number_integration_groups)
368 CALL section_vals_val_get(mp2_section, "RI_MP2%PRINT_DGEMM_INFO", l_val=mp2_env%ri_mp2%print_dgemm_info)
369
370 CALL section_vals_val_get(mp2_section, "RI%ROW_BLOCK", i_val=mp2_env%block_size_row)
371 CALL section_vals_val_get(mp2_section, "RI%COL_BLOCK", i_val=mp2_env%block_size_col)
372 CALL section_vals_val_get(mp2_section, "RI%CALC_COND_NUM", l_val=mp2_env%calc_PQ_cond_num)
373 CALL section_vals_val_get(mp2_section, "RI%DO_SVD", l_val=mp2_env%do_svd)
374 CALL section_vals_val_get(mp2_section, "RI%ERI_BLKSIZE", i_vals=mp2_env%eri_blksize)
375 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%POTENTIAL_TYPE", i_val=mp2_env%ri_metric%potential_type)
376 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%OMEGA", r_val=mp2_env%ri_metric%omega)
377 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%EPS_RANGE", r_val=mp2_env%eps_range)
378 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%CUTOFF_RADIUS", r_val=mp2_env%ri_metric%cutoff_radius)
379 CALL section_vals_val_get(mp2_section, "RI%RI_METRIC%T_C_G_DATA", c_val=mp2_env%ri_metric%filename)
380 IF (mp2_env%ri_metric%potential_type == do_potential_short) THEN
381 CALL erfc_cutoff(mp2_env%eps_range, mp2_env%ri_metric%omega, mp2_env%ri_metric%cutoff_radius)
382 END IF
383
384 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%_SECTION_PARAMETERS_", l_val=do_opt_ri_basis)
385 IF (do_opt_ri_basis) THEN
386 CALL check_method(mp2_env%method)
387 mp2_env%method = mp2_ri_optimize_basis
388 END IF
389 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%DELTA_I_REL", &
390 r_val=mp2_env%ri_opt_param%DI_rel)
391 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%DELTA_RI", &
392 r_val=mp2_env%ri_opt_param%DRI)
393 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%EPS_DERIV", &
394 r_val=mp2_env%ri_opt_param%eps_step)
395 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%MAX_ITER", &
396 i_val=mp2_env%ri_opt_param%max_num_iter)
397 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%BASIS_SIZE", &
398 i_val=mp2_env%ri_opt_param%basis_quality)
399 NULLIFY (tmplist)
400 CALL section_vals_val_get(mp2_section, "RI%OPT_RI_BASIS%NUM_FUNC", &
401 i_vals=tmplist)
402 IF (tmplist(1) > 0) THEN
403 ALLOCATE (mp2_env%ri_opt_param%RI_nset_per_l(0:SIZE(tmplist) - 1))
404 mp2_env%ri_opt_param%RI_nset_per_l = 0
405 DO ival = 1, SIZE(tmplist)
406 mp2_env%ri_opt_param%RI_nset_per_l(ival - 1) = tmplist(ival)
407 END DO
408 END IF
409
410 CALL section_vals_val_get(mp2_section, "INTEGRALS%ERI_METHOD", i_val=mp2_env%eri_method)
411 CALL section_vals_val_get(mp2_section, "INTEGRALS%SIZE_LATTICE_SUM", i_val=mp2_env%mp2_gpw%size_lattice_sum)
412 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_FILTER", r_val=mp2_env%mp2_gpw%eps_filter)
413 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_GRID", r_val=mp2_env%mp2_gpw%eps_grid)
414 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%CUTOFF", r_val=mp2_env%mp2_gpw%cutoff)
415 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%REL_CUTOFF", r_val=mp2_env%mp2_gpw%relative_cutoff)
416 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%PRINT_LEVEL", i_val=mp2_env%mp2_gpw%print_level)
417 CALL section_vals_val_get(mp2_section, "INTEGRALS%WFC_GPW%EPS_PGF_ORB_S", r_val=mp2_env%mp2_gpw%eps_pgf_orb_S)
418 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%POTENTIAL_TYPE", &
419 i_val=mp2_env%potential_parameter%potential_type)
420 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%TRUNCATION_RADIUS", &
421 r_val=mp2_env%potential_parameter%cutoff_radius)
422 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%POTENTIAL_DATA", &
423 c_val=mp2_env%potential_parameter%filename)
424 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%OMEGA", &
425 r_val=mp2_env%potential_parameter%omega)
426 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%SCALE_COULOMB", &
427 r_val=mp2_env%potential_parameter%scale_coulomb)
428 CALL section_vals_val_get(mp2_section, "INTEGRALS%INTERACTION_POTENTIAL%SCALE_LONGRANGE", &
429 r_val=mp2_env%potential_parameter%scale_longrange)
430
431 NULLIFY (mp2_env%eri_mme_param)
432 ALLOCATE (mp2_env%eri_mme_param)
433
434 IF (mp2_env%eri_method .EQ. do_eri_mme) THEN
435 eri_mme_section => section_vals_get_subs_vals(mp2_section, "INTEGRALS%ERI_MME")
436 CALL cp_eri_mme_init_read_input(eri_mme_section, mp2_env%eri_mme_param)
437 END IF
438
439 ! Set some parameters in case of P screening
440 mp2_env%not_last_hfx = .true.
441 mp2_env%p_screen = .true.
442
443 ! Set the CPHF section
444 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%FREE_HFX_BUFFER", l_val=mp2_env%ri_grad%free_hfx_buffer)
445 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%EPS_CANONICAL", r_val=mp2_env%ri_grad%eps_canonical)
446 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%USE_OLD_GRADIENT_CODE", l_val=mp2_env%ri_grad%use_old_grad)
447 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%DOT_PRODUCT_BLKSIZE", i_val=mp2_env%ri_grad%dot_blksize)
448 CALL section_vals_val_get(mp2_section, "CANONICAL_GRADIENTS%MAX_PARALLEL_COMM", i_val=mp2_env%ri_grad%max_parallel_comm)
449 cphf_section => section_vals_get_subs_vals(mp2_section, "CANONICAL_GRADIENTS%CPHF")
450 IF (ASSOCIATED(cphf_section)) THEN
451 CALL section_vals_val_get(cphf_section, "MAX_ITER", i_val=mp2_env%ri_grad%cphf_max_num_iter)
452 CALL section_vals_val_get(cphf_section, "EPS_CONV", r_val=mp2_env%ri_grad%cphf_eps_conv)
453 CALL section_vals_val_get(cphf_section, "SCALE_STEP_SIZE", r_val=mp2_env%ri_grad%scale_step_size)
454 CALL section_vals_val_get(cphf_section, "SOLVER_METHOD", i_val=mp2_env%ri_grad%z_solver_method)
455 CALL section_vals_val_get(cphf_section, "RESTART_EVERY", i_val=mp2_env%ri_grad%cphf_restart)
456 CALL section_vals_val_get(cphf_section, "ENFORCE_DECREASE", l_val=mp2_env%ri_grad%enforce_decrease)
457 CALL section_vals_val_get(cphf_section, "RECALC_RESIDUAL", l_val=mp2_env%ri_grad%recalc_residual)
458 CALL section_vals_val_get(cphf_section, "DO_POLAK_RIBIERE", l_val=mp2_env%ri_grad%polak_ribiere)
459 END IF
460
461 ! print some info about the MP2 parameters
462 unit_nr = cp_print_key_unit_nr(logger, mp2_section, "PRINT", &
463 extension=".mp2Log")
464 IF ((mp2_env%method .NE. mp2_method_none) .AND. unit_nr > 0) THEN
465 WRITE (unit_nr, '(T2,A)') ""
466 SELECT CASE (mp2_env%method)
467 CASE (mp2_method_direct)
468 WRITE (unit_nr, '(T2,A)') "MP2| using direct canonical MP2"
469 CASE (mp2_method_gpw)
470 WRITE (unit_nr, '(T2,A)') "MP2| using MP2 GPW style"
471 CASE (ri_mp2_method_gpw)
472 WRITE (unit_nr, '(T2,A)') "MP2| using RI-MP2-GPW"
473 CASE (ri_rpa_method_gpw)
474 WRITE (unit_nr, '(T2,A)') "RI-RPA| using GPW style"
475 CASE (ri_mp2_laplace)
476 WRITE (unit_nr, '(T2,A)') "RI-SOS-Laplace-MP2| using GPW style"
477 CASE (mp2_ri_optimize_basis)
478 WRITE (unit_nr, '(T2,A)') "MP2| Optimize RI auxiliary basis"
479 CASE DEFAULT
480 cpabort("")
481 END SELECT
482 WRITE (unit_nr, '(T2,A)') ""
483 CALL m_flush(unit_nr)
484 END IF
485
486 CALL cp_print_key_finished_output(unit_nr, logger, mp2_section, &
487 "PRINT")
488
489 CALL timestop(handle)
490
491 END SUBROUTINE read_mp2_section
492
493! **************************************************************************************************
494!> \brief ...
495!> \param method ...
496! **************************************************************************************************
497 SUBROUTINE check_method(method)
498 INTEGER, INTENT(IN) :: method
499
500 CHARACTER(len=*), PARAMETER :: routinen = 'check_method'
501
502 INTEGER :: handle
503
504 CALL timeset(routinen, handle)
505
506 IF (method .NE. mp2_method_none) THEN
507 cpabort("Please use not more than one method to compute the correlation energy.")
508 END IF
509
510 CALL timestop(handle)
511
512 END SUBROUTINE check_method
513END 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::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:803
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:1013
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::mp2_method_direct
integer, parameter, public mp2_method_direct
Definition input_constants.F:1046
input_constants::mp2_ri_optimize_basis
integer, parameter, public mp2_ri_optimize_basis
Definition input_constants.F:1046
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1226
input_constants::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1046
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1046
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1046
input_constants::mp2_method_none
integer, parameter, public mp2_method_none
Definition input_constants.F:1046
input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1046
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:801
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:724
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:1040
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:106
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:1689
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:60
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:126
mp2_types::mp2_type
Definition mp2_types.F:317