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mp2_types.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_types
15 USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
16 dbcsr_type
17 USE cp_eri_mme_interface, ONLY: cp_eri_mme_finalize,&
18 cp_eri_mme_param
19 USE cp_fm_types, ONLY: cp_fm_type
20 USE hfx_types, ONLY: hfx_release,&
21 hfx_type,&
22 pair_list_element_type
23 USE input_constants, ONLY: &
24 do_eri_mme, eri_default, gw_pade_approx, kp_weights_w_auto, mp2_method_direct, &
25 mp2_method_gpw, mp2_method_none, mp2_ri_optimize_basis, ri_mp2_laplace, ri_mp2_method_gpw, &
26 ri_rpa_g0w0_crossing_z_shot, ri_rpa_method_gpw, rpa_exchange_none, soc_none, &
27 wfc_mm_style_gemm
28 USE input_section_types, ONLY: section_vals_release,&
29 section_vals_type
30 USE kinds, ONLY: dp
31 USE kpoint_types, ONLY: kpoint_type
32 USE libint_2c_3c, ONLY: libint_potential_type
33 USE local_gemm_api, ONLY: local_gemm_ctxt_type
34 USE message_passing, ONLY: mp_request_type
35 USE qs_force_types, ONLY: qs_force_type
36 USE qs_p_env_types, ONLY: qs_p_env_type
37#include "./base/base_uses.f90"
38
39 IMPLICIT NONE
40
41 PRIVATE
42
43 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_types'
44
45 PUBLIC :: mp2_type, &
46 integ_mat_buffer_type, &
47 integ_mat_buffer_type_2d, &
48 mp2_method_none, &
49 mp2_method_direct, &
50 mp2_method_gpw, &
51 mp2_ri_optimize_basis, &
52 ri_mp2_method_gpw, &
53 ri_rpa_method_gpw, &
54 ri_mp2_laplace, &
55 init_tshpsc_lmax
56
57 PUBLIC :: mp2_env_create, &
58 mp2_env_release, &
59 mp2_biel_type, &
60 pair_list_type_mp2, &
61 one_dim_int_array, &
62 two_dim_int_array, &
63 one_dim_real_array, &
64 two_dim_real_array, &
65 three_dim_real_array
66
67 INTEGER, SAVE :: init_tshpsc_lmax = -1
68
69! TYPE definitions
70
71 TYPE one_dim_int_array
72 INTEGER, DIMENSION(:), ALLOCATABLE :: array
73 END TYPE one_dim_int_array
74
75 TYPE two_dim_int_array
76 INTEGER, DIMENSION(:, :), ALLOCATABLE :: array
77 END TYPE two_dim_int_array
78
79 TYPE one_dim_real_array
80 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: array
81 END TYPE one_dim_real_array
82
83 TYPE two_dim_real_array
84 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: array
85 END TYPE two_dim_real_array
86
87 TYPE three_dim_real_array
88 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: array
89 END TYPE three_dim_real_array
90
91 TYPE mp2_biel_type
92 INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_table
93 END TYPE mp2_biel_type
94
95 TYPE mp2_laplace_type
96 INTEGER :: n_quadrature = -1, &
97 num_integ_groups = -1
98 END TYPE mp2_laplace_type
99
100 TYPE mp2_direct_type
101 LOGICAL :: big_send = .false.
102 END TYPE
103
104 TYPE mp2_gpw_type
105 REAL(kind=dp) :: eps_grid = 0.0_dp, &
106 eps_filter = 0.0_dp, &
107 eps_pgf_orb_s = 0.0_dp
108 INTEGER :: print_level = 0
109 REAL(kind=dp) :: cutoff = 0.0_dp, &
110 relative_cutoff = 0.0_dp
111 INTEGER :: size_lattice_sum = 0
112 END TYPE
113
114 TYPE ri_mp2_type
115 INTEGER :: block_size = 0, &
116 number_integration_groups = 0
117 LOGICAL :: print_dgemm_info = .false.
118 END TYPE ri_mp2_type
119
120 TYPE ri_rpa_type
121 INTEGER :: rpa_num_quad_points = -1, &
122 rpa_num_integ_groups = -1, &
123 mm_style = wfc_mm_style_gemm
124 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => null()
125 TYPE(section_vals_type), POINTER :: xc_section_primary => null(), &
126 xc_section_aux => null()
127 LOGICAL :: reuse_hfx = .false., &
128 minimax_quad = .false., &
129 do_ri_g0w0 = .false., &
130 do_admm = .false., &
131 do_rse = .false., &
132 print_dgemm_info = .false.
133
134 ! GCC 8 has an issue with this being an ALLOCATABLE
135 TYPE(dbcsr_type), DIMENSION(:), POINTER :: mo_coeff_o => null(), &
136 mo_coeff_v => null()
137 INTEGER :: exchange_correction = rpa_exchange_none, &
138 exchange_block_size = -1
139 LOGICAL :: use_hfx_implementation = .false.
140 REAL(kind=dp) :: ener_exchange = 0.0_dp, &
141 rse_corr_diag = 0.0_dp, &
142 rse_corr = 0.0_dp, &
143 scale_rpa = 0.0_dp
144
145 !LOGICAL :: do_sigma = .FALSE.
146 INTEGER :: sigma_param = 0.0_dp
147 REAL(kind=dp) :: e_sigma_corr = 0.0_dp
148
149 END TYPE ri_rpa_type
150
151 TYPE ri_rpa_im_time_type
152 INTEGER :: cut_memory = 0
153 LOGICAL :: memory_info = .false., &
154 make_chi_pos_definite = .false., &
155 make_overlap_mat_ao_pos_definite = .false., &
156 trunc_coulomb_ri_x = .false., &
157 keep_quad = .false., &
158 do_kpoints_from_gamma = .false., &
159 do_extrapolate_kpoints = .false.
160 REAL(kind=dp) :: eps_filter = 0.0_dp, &
161 eps_filter_factor = 0.0_dp, &
162 eps_compress = 0.0_dp, &
163 exp_tailored_weights = 0.0_dp, &
164 regularization_ri = 0.0_dp, &
165 eps_eigval_s = 0.0_dp, &
166 eps_eigval_s_gamma = 0.0_dp, &
167 rel_cutoff_trunc_coulomb_ri_x = 0.0_dp
168 REAL(kind=dp), DIMENSION(:), POINTER :: tau_tj => null(), &
169 tau_wj => null(), &
170 tj => null(), &
171 wj => null()
172 REAL(kind=dp), DIMENSION(:, :), POINTER :: weights_cos_tf_t_to_w => null(), &
173 weights_cos_tf_w_to_t => null()
174 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: eigenval_gamma, &
175 wkp_v
176 INTEGER :: group_size_p = 0, &
177 group_size_3c = 0, &
178 kpoint_weights_w_method = kp_weights_w_auto, &
179 k_mesh_g_factor = 0
180 INTEGER, DIMENSION(:), POINTER :: kp_grid => null()
181 INTEGER, DIMENSION(3) :: kp_grid_extra = -1
182 LOGICAL :: do_im_time_kpoints = .false.
183 INTEGER :: min_bsize = 0, &
184 min_bsize_mo = 0, &
185 nkp_orig = 0, &
186 nkp_extra = 0
187 TYPE(kpoint_type), POINTER :: kpoints_g => null(), &
188 kpoints_sigma => null(), &
189 kpoints_sigma_no_xc => null()
190 INTEGER, ALLOCATABLE, DIMENSION(:) :: starts_array_mc_ri, ends_array_mc_ri, &
191 starts_array_mc_block_ri, &
192 ends_array_mc_block_ri, &
193 starts_array_mc, ends_array_mc, &
194 starts_array_mc_block, &
195 ends_array_mc_block
196
197 END TYPE ri_rpa_im_time_type
198
199 TYPE ri_g0w0_type
200 INTEGER :: corr_mos_occ = 0, &
201 corr_mos_virt = 0, &
202 corr_mos_occ_beta = 0, &
203 corr_mos_virt_beta = 0, &
204 num_poles = 0, &
205 nparam_pade = 0, &
206 analytic_continuation = gw_pade_approx
207 REAL(kind=dp) :: omega_max_fit = 0.0_dp
208 INTEGER :: crossing_search = ri_rpa_g0w0_crossing_z_shot
209 REAL(kind=dp) :: fermi_level_offset = 0.0_dp
210 INTEGER :: iter_evgw = 0, &
211 iter_sc_gw0 = 0
212 REAL(kind=dp) :: eps_iter = 0.0_dp
213 LOGICAL :: do_hedin_shift = .false., &
214 do_ri_sigma_x = .false., &
215 do_periodic = .false., &
216 print_self_energy = .false.
217 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: vec_sigma_x_minus_vxc_gw
218 INTEGER, DIMENSION(:), POINTER :: kp_grid => null(), &
219 kp_grid_sigma => null()
220 INTEGER :: num_kp_grids = 0
221 REAL(kind=dp) :: eps_kpoint = 0.0_dp
222 LOGICAL :: do_mo_coeff_gamma = .false., &
223 do_average_deg_levels = .false.
224 REAL(kind=dp) :: eps_eigenval = 0.0_dp
225 LOGICAL :: do_extra_kpoints = .false., &
226 do_aux_bas_gw = .false.
227 REAL(kind=dp) :: frac_aux_mos = 0.0_dp
228 INTEGER :: num_omega_points = 0
229 LOGICAL :: do_ic_model = .false., &
230 print_ic_values = .false.
231 REAL(kind=dp) :: eps_dist = 0.0_dp
232 TYPE(one_dim_real_array), DIMENSION(2) :: ic_corr_list = one_dim_real_array(null())
233 INTEGER :: print_exx = 0
234 LOGICAL :: do_gamma_only_sigma = .false.
235 LOGICAL :: update_xc_energy = .false., &
236 do_kpoints_sigma = .false., &
237 print_local_bandgap = .false.
238 INTEGER :: n_kp_in_kp_line = 0, &
239 n_special_kp = 0, &
240 nkp_self_energy = 0, &
241 nkp_self_energy_special_kp = 0, &
242 nkp_self_energy_monkh_pack = 0, &
243 soc_type = soc_none
244 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: xkp_special_kp
245 TYPE(dbcsr_p_type), DIMENSION(:), ALLOCATABLE :: matrix_sigma_x_minus_vxc, &
246 matrix_ks
247 REAL(kind=dp) :: broadening_print_loc_bandgap = 0.0_dp, &
248 energy_window_print_loc_bandgap = 0.0_dp, &
249 ldos_thresh_print_loc_bandgap = 0.0_dp, &
250 energy_spacing_print_loc_bandgap = 0.0_dp, &
251 regularization_minimax = 0.0_dp, &
252 soc_energy_window = 0.0_dp
253 INTEGER, DIMENSION(:), POINTER :: stride_loc_bandgap => null()
254
255 !GW_DOS
256 REAL(kind=dp) :: dos_upper = 0.0_dp, &
257 dos_lower = 0.0_dp, &
258 dos_prec = 0.0_dp, &
259 dos_eta = 0.0_dp
260 INTEGER :: max_level_self_energy = 0, &
261 min_level_self_energy = 0, &
262 dos_min = 0, &
263 dos_max = 0
264 END TYPE ri_g0w0_type
265
266 TYPE ri_basis_opt
267 REAL(kind=dp) :: di_rel = 0.0_dp, &
268 dri = 0.0_dp, &
269 eps_step = 0.0_dp
270 INTEGER :: max_num_iter = 0, &
271 basis_quality = 0
272 INTEGER, DIMENSION(:), ALLOCATABLE :: ri_nset_per_l
273 END TYPE ri_basis_opt
274
275 TYPE grad_util
276 TYPE(two_dim_real_array), DIMENSION(2) :: p_ij = two_dim_real_array(null()), &
277 p_ab = two_dim_real_array(null())
278 TYPE(three_dim_real_array), DIMENSION(2) :: gamma_p_ia = three_dim_real_array(null())
279 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: operator_half, &
280 pq_half, &
281 gamma_pq, &
282 gamma_pq_2
283 TYPE(dbcsr_p_type), DIMENSION(:, :), ALLOCATABLE :: g_p_ia
284 TYPE(dbcsr_p_type), DIMENSION(:), ALLOCATABLE :: mo_coeff_o, &
285 mo_coeff_v
286 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: p_mo, w_mo, l_jb
287 REAL(kind=dp) :: cphf_eps_conv = 0.0_dp, &
288 scale_step_size = 0.0_dp
289 INTEGER :: cphf_max_num_iter = 0, &
290 z_solver_method = 0, &
291 cphf_restart = 0
292 LOGICAL :: enforce_decrease = .false., &
293 recalc_residual = .false., &
294 polak_ribiere = .false.
295 TYPE(qs_p_env_type), POINTER :: p_env => null()
296 TYPE(qs_force_type), DIMENSION(:), POINTER :: mp2_force => null()
297 REAL(kind=dp), DIMENSION(3, 3) :: mp2_virial = 0.0_dp
298 REAL(dp) :: eps_canonical = 0.0_dp
299 LOGICAL :: free_hfx_buffer = .false.
300 INTEGER :: dot_blksize = 0
301 INTEGER :: max_parallel_comm = 0
302 END TYPE grad_util
303
304 TYPE bse_type
305 INTEGER :: bse_spin_config = 0, &
306 bse_diag_method = 0, &
307 flag_tda = 0, &
308 num_exc_en = 0, &
309 num_print_exc = 0, &
310 num_print_exc_descr = 0, &
311 screening_method = 0, &
312 num_add_start_z_space = 0, &
313 fac_max_z_space = 0, &
314 num_new_t = 0, &
315 num_davidson_iter = 0, &
316 davidson_abort_cond = 0
317 REAL(kind=dp) :: eps_res = 0.0_dp, &
318 eps_exc_en = 0.0_dp, &
319 eps_x = 0.0_dp, &
320 screening_factor = 0.0_dp, &
321 bse_cutoff_occ = 0.0_dp, &
322 bse_cutoff_empty = 0.0_dp, &
323 z_space_energy_cutoff = 0.0_dp
324 LOGICAL :: do_bse = .false., &
325 bse_debug_print = .false., &
326 print_directional_exc_descr = .false., &
327 use_ks_energies = .false.
328 !BSE optical spectrum
329 REAL(kind=dp) :: bse_spectrum_freq_step_size = 0.0_dp, &
330 bse_spectrum_freq_start = 0.0_dp, &
331 bse_spectrum_freq_end = 0.0_dp
332 LOGICAL :: bse_print_spectrum = .false.
333 REAL(kind=dp), DIMENSION(:), POINTER :: bse_eta_spectrum_list => null()
334
335 !BSE NTO prints
336 LOGICAL :: do_nto_analysis = .false., &
337 explicit_nto_list = .false.
338 REAL(kind=dp) :: eps_nto_eigval = 0.0_dp, &
339 eps_nto_osc_str = 0.0_dp
340 INTEGER :: num_print_exc_ntos = 0
341 INTEGER, DIMENSION(:), POINTER :: bse_nto_state_list => null()
342 INTEGER, DIMENSION(:), ALLOCATABLE :: bse_nto_state_list_final
343 END TYPE bse_type
344
345 TYPE mp2_type
346 INTEGER :: method = mp2_method_none
347 TYPE(mp2_laplace_type) :: ri_laplace = mp2_laplace_type()
348 TYPE(mp2_direct_type) :: direct_canonical = mp2_direct_type()
349 TYPE(libint_potential_type) :: potential_parameter = libint_potential_type()
350 TYPE(mp2_gpw_type) :: mp2_gpw = mp2_gpw_type()
351 TYPE(ri_mp2_type) :: ri_mp2 = ri_mp2_type()
352 TYPE(ri_rpa_type) :: ri_rpa = ri_rpa_type()
353 ! There is a bug with some older compilers preventing requiring an explicit initialization of allocatable components
354#if defined(FTN_NO_DEFAULT_INIT)
355 TYPE(ri_rpa_im_time_type) :: ri_rpa_im_time = ri_rpa_im_time_type(eigenval_gamma=null(), &
356 wkp_v=null(), &
357 starts_array_mc_ri=null(), &
358 ends_array_mc_ri=null(), &
359 starts_array_mc_block_ri=null(), &
360 ends_array_mc_block_ri=null(), &
361 starts_array_mc=null(), ends_array_mc=null(), &
362 starts_array_mc_block=null(), &
363 ends_array_mc_block=null())
364 TYPE(ri_g0w0_type) :: ri_g0w0 = ri_g0w0_type(vec_sigma_x_minus_vxc_gw=null(), &
365 xkp_special_kp=null(), &
366 matrix_sigma_x_minus_vxc=null(), &
367 matrix_ks=null())
368 TYPE(ri_basis_opt) :: ri_opt_param = ri_basis_opt(ri_nset_per_l=null())
369 TYPE(grad_util) :: ri_grad = grad_util(operator_half=null(), &
370 pq_half=null(), &
371 gamma_pq=null(), &
372 gamma_pq_2=null(), &
373 g_p_ia=null(), &
374 mo_coeff_o=null(), &
375 mo_coeff_v=null(), &
376 p_mo=null(), w_mo=null(), l_jb=null())
377 TYPE(bse_type) :: bse = bse_type(bse_nto_state_list_final=null())
378#else
379 TYPE(ri_rpa_im_time_type) :: ri_rpa_im_time = ri_rpa_im_time_type()
380 TYPE(ri_g0w0_type) :: ri_g0w0 = ri_g0w0_type()
381 TYPE(ri_basis_opt) :: ri_opt_param = ri_basis_opt()
382 TYPE(grad_util) :: ri_grad = grad_util()
383 TYPE(bse_type) :: bse = bse_type()
384#endif
385 REAL(kind=dp) :: mp2_memory = 0.0_dp, &
386 scale_s = 0.0_dp, &
387 scale_t = 0.0_dp
388 INTEGER :: mp2_num_proc = 0
389 INTEGER :: block_size_row = 0
390 INTEGER :: block_size_col = 0
391 LOGICAL :: calc_pq_cond_num = .false.
392 LOGICAL :: hf_fail = .false.
393 LOGICAL :: p_screen = .false.
394 LOGICAL :: not_last_hfx = .false.
395 LOGICAL :: do_im_time = .false.
396 INTEGER :: eri_method = eri_default
397 TYPE(cp_eri_mme_param), POINTER :: eri_mme_param => null()
398 INTEGER, DIMENSION(:), POINTER :: eri_blksize => null()
399 LOGICAL :: do_svd = .false.
400 REAL(kind=dp) :: eps_svd = -1.0_dp
401 REAL(kind=dp) :: eps_range = 0.0_dp
402 TYPE(libint_potential_type) :: ri_metric = libint_potential_type()
403 TYPE(local_gemm_ctxt_type) :: local_gemm_ctx = local_gemm_ctxt_type()
404 REAL(dp) :: e_gap = 0.0_dp, &
405 e_range = 0.0_dp
406 LOGICAL :: ri_aux_auto_generated = .false.
407 END TYPE mp2_type
408
409 TYPE integ_mat_buffer_type
410 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: msg
411 INTEGER, DIMENSION(:), ALLOCATABLE :: sizes
412 INTEGER, DIMENSION(:, :), ALLOCATABLE :: indx
413 INTEGER :: proc = -1
414 TYPE(mp_request_type) :: msg_req = mp_request_type()
415 END TYPE integ_mat_buffer_type
416
417 TYPE integ_mat_buffer_type_2d
418 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: msg
419 INTEGER :: proc = -1
420 TYPE(mp_request_type) :: msg_req = mp_request_type()
421 END TYPE integ_mat_buffer_type_2d
422
423 TYPE pair_list_type_mp2
424 TYPE(pair_list_element_type), DIMENSION(:), &
425 ALLOCATABLE :: elements
426 INTEGER :: n_element = 0
427 END TYPE pair_list_type_mp2
428
429CONTAINS
430
431! **************************************************************************************************
432!> \brief ...
433!> \param mp2_env ...
434! **************************************************************************************************
435 SUBROUTINE mp2_env_release(mp2_env)
436 TYPE(mp2_type) :: mp2_env
437
438 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_env_release'
439
440 INTEGER :: handle
441
442 CALL timeset(routinen, handle)
443
444 ! release the HFX section for the EXX calculation
445 IF (.NOT. mp2_env%ri_rpa%reuse_hfx) THEN
446 IF (ASSOCIATED(mp2_env%ri_rpa%x_data)) CALL hfx_release(mp2_env%ri_rpa%x_data)
447 END IF
448 IF (ASSOCIATED(mp2_env%ri_rpa%xc_section_aux)) CALL section_vals_release(mp2_env%ri_rpa%xc_section_aux)
449 IF (ASSOCIATED(mp2_env%ri_rpa%xc_section_primary)) CALL section_vals_release(mp2_env%ri_rpa%xc_section_primary)
450
451 IF (mp2_env%eri_method .EQ. do_eri_mme) CALL cp_eri_mme_finalize(mp2_env%eri_mme_param)
452 IF (ASSOCIATED(mp2_env%eri_mme_param)) DEALLOCATE (mp2_env%eri_mme_param)
453 IF (ASSOCIATED(mp2_env%ri_rpa_im_time%tau_tj)) DEALLOCATE (mp2_env%ri_rpa_im_time%tau_tj)
454 IF (ASSOCIATED(mp2_env%ri_rpa_im_time%tau_wj)) DEALLOCATE (mp2_env%ri_rpa_im_time%tau_wj)
455 IF (ASSOCIATED(mp2_env%ri_rpa_im_time%tj)) DEALLOCATE (mp2_env%ri_rpa_im_time%tj)
456 IF (ASSOCIATED(mp2_env%ri_rpa_im_time%wj)) DEALLOCATE (mp2_env%ri_rpa_im_time%wj)
457 IF (ASSOCIATED(mp2_env%ri_rpa_im_time%weights_cos_tf_t_to_w)) DEALLOCATE (mp2_env%ri_rpa_im_time%weights_cos_tf_t_to_w)
458 IF (ASSOCIATED(mp2_env%ri_rpa_im_time%weights_cos_tf_w_to_t)) DEALLOCATE (mp2_env%ri_rpa_im_time%weights_cos_tf_w_to_t)
459
460 CALL mp2_env%local_gemm_ctx%destroy()
461
462 CALL timestop(handle)
463
464 END SUBROUTINE mp2_env_release
465
466! **************************************************************************************************
467!> \brief ...
468!> \param mp2_env ...
469! **************************************************************************************************
470 SUBROUTINE mp2_env_create(mp2_env)
471 TYPE(mp2_type), POINTER :: mp2_env
472
473 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_env_create'
474
475 INTEGER :: handle
476
477 CALL timeset(routinen, handle)
478
479 cpassert(.NOT. ASSOCIATED(mp2_env))
480
481 ALLOCATE (mp2_env)
482
483 NULLIFY (mp2_env%ri_rpa%x_data)
484
485 CALL timestop(handle)
486
487 END SUBROUTINE mp2_env_create
488
489END MODULE mp2_types
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
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_finalize
subroutine, public cp_eri_mme_finalize(param)
Release eri mme data. Prints some statistics on summation methods chosen.
Definition cp_eri_mme_interface.F:304
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1905
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1070
input_constants::gw_pade_approx
integer, parameter, public gw_pade_approx
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::kp_weights_w_auto
integer, parameter, public kp_weights_w_auto
Definition input_constants.F:1080
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1254
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1059
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::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1254
input_constants::ri_rpa_g0w0_crossing_z_shot
integer, parameter, public ri_rpa_g0w0_crossing_z_shot
Definition input_constants.F:1080
input_constants::soc_none
integer, parameter, public soc_none
Definition input_constants.F:1080
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_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
local_gemm_api
Definition local_gemm_api.F:8
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mp2_gpw
Calls routines to get RI integrals and calculate total energies.
Definition mp2_gpw.F:14
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
mp2_types::init_tshpsc_lmax
integer, save, public init_tshpsc_lmax
Definition mp2_types.F:67
mp2_types::mp2_env_release
subroutine, public mp2_env_release(mp2_env)
...
Definition mp2_types.F:436
qs_force_types
Definition qs_force_types.F:13
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition qs_p_env_types.F:14
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_eri_mme_interface::cp_eri_mme_param
Definition cp_eri_mme_interface.F:79
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
hfx_types::pair_list_element_type
Definition hfx_types.F:221
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:66
local_gemm_api::local_gemm_ctxt_type
Definition local_gemm_api.F:49
message_passing::mp_request_type
Definition message_passing.F:623
mp2_types::integ_mat_buffer_type_2d
Definition mp2_types.F:417
mp2_types::integ_mat_buffer_type
Definition mp2_types.F:409
mp2_types::mp2_biel_type
Definition mp2_types.F:91
mp2_types::mp2_type
Definition mp2_types.F:345
mp2_types::one_dim_int_array
Definition mp2_types.F:71
mp2_types::one_dim_real_array
Definition mp2_types.F:79
mp2_types::pair_list_type_mp2
Definition mp2_types.F:423
mp2_types::three_dim_real_array
Definition mp2_types.F:87
mp2_types::two_dim_int_array
Definition mp2_types.F:75
mp2_types::two_dim_real_array
Definition mp2_types.F:83
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_p_env_types::qs_p_env_type
Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system ...
Definition qs_p_env_types.F:58