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rpa_gw_sigma_x.F
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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 Routines to calculate EXX within GW
10!> \par History
11!> 07.2020 separated from mp2.F [F. Stein, code by Jan Wilhelm]
12!> 07.2024 determine number of corrected MOs from BSE cutoffs [Maximilian Graml]
13!> \author Jan Wilhelm, Frederick Stein
14! **************************************************************************************************
15MODULE rpa_gw_sigma_x
16 USE admm_methods, ONLY: admm_mo_merge_ks_matrix
17 USE admm_types, ONLY: admm_type,&
18 get_admm_env
19 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale_and_add_fm
20 USE cp_cfm_types, ONLY: cp_cfm_create,&
21 cp_cfm_get_info,&
22 cp_cfm_release,&
23 cp_cfm_type
24 USE cp_control_types, ONLY: dft_control_type
25 USE cp_dbcsr_api, ONLY: &
26 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_multiply, dbcsr_p_type, &
27 dbcsr_release, dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
28 dbcsr_type_symmetric
29 USE cp_dbcsr_contrib, ONLY: dbcsr_get_diag
30 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
31 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
32 copy_fm_to_dbcsr,&
33 dbcsr_allocate_matrix_set,&
34 dbcsr_deallocate_matrix_set
35 USE cp_files, ONLY: close_file,&
36 open_file
37 USE cp_fm_struct, ONLY: cp_fm_struct_type
38 USE cp_fm_types, ONLY: cp_fm_create,&
39 cp_fm_get_info,&
40 cp_fm_release,&
41 cp_fm_type
42 USE hfx_energy_potential, ONLY: integrate_four_center
43 USE hfx_exx, ONLY: calc_exx_admm_xc_contributions,&
44 exx_post_hfx,&
45 exx_pre_hfx
46 USE hfx_ri, ONLY: hfx_ri_update_ks
47 USE input_constants, ONLY: do_admm_basis_projection,&
48 do_admm_purify_none,&
49 gw_print_exx,&
50 gw_read_exx,&
51 xc_none
52 USE input_section_types, ONLY: section_vals_get,&
53 section_vals_get_subs_vals,&
54 section_vals_type,&
55 section_vals_val_get,&
56 section_vals_val_set
57 USE kinds, ONLY: dp
58 USE kpoint_methods, ONLY: rskp_transform
59 USE kpoint_types, ONLY: get_kpoint_info,&
60 kpoint_env_type,&
61 kpoint_type
62 USE machine, ONLY: m_walltime
63 USE mathconstants, ONLY: gaussi,&
64 z_one,&
65 z_zero
66 USE message_passing, ONLY: mp_para_env_type
67 USE mo_window, ONLY: determine_mo_window,&
68 mo_window_type
69 USE mp2_integrals, ONLY: compute_kpoints
70 USE mp2_ri_2c, ONLY: trunc_coulomb_for_exchange
71 USE mp2_types, ONLY: mp2_type
72 USE parallel_gemm_api, ONLY: parallel_gemm
73 USE physcon, ONLY: evolt
74 USE qs_energy_types, ONLY: qs_energy_type
75 USE qs_environment_types, ONLY: get_qs_env,&
76 qs_environment_type
77 USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
78 USE qs_ks_types, ONLY: qs_ks_env_type
79 USE qs_mo_types, ONLY: get_mo_set,&
80 mo_set_type
81 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
82 USE qs_rho_types, ONLY: qs_rho_get,&
83 qs_rho_type
84 USE rpa_gw, ONLY: compute_minus_vxc_kpoints,&
85 trafo_to_mo_and_kpoints
86 USE rpa_gw_kpoints_util, ONLY: get_bandstruc_and_k_dependent_mos
87
88!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
89
90#include "./base/base_uses.f90"
91
92 IMPLICIT NONE
93
94 PRIVATE
95
96 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_gw_sigma_x'
97
98 PUBLIC :: compute_vec_sigma_x_minus_vxc_gw
99
100CONTAINS
101
102! **************************************************************************************************
103!> \brief ...
104!> \param qs_env ...
105!> \param mp2_env ...
106!> \param mos_mp2 ...
107!> \param energy_ex ...
108!> \param energy_xc_admm ...
109!> \param t3 ...
110!> \param unit_nr ...
111!> \par History
112!> 04.2015 created
113!> \author Jan Wilhelm
114! **************************************************************************************************
115 SUBROUTINE compute_vec_sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, energy_xc_admm, t3, unit_nr)
116 TYPE(qs_environment_type), POINTER :: qs_env
117 TYPE(mp2_type) :: mp2_env
118 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos_mp2
119 REAL(kind=dp), INTENT(OUT) :: energy_ex, energy_xc_admm(2), t3
120 INTEGER, INTENT(IN) :: unit_nr
121
122 CHARACTER(len=*), PARAMETER :: routinen = 'compute_vec_Sigma_x_minus_vxc_gw'
123
124 CHARACTER(4) :: occ_virt
125 CHARACTER(LEN=40) :: line
126 INTEGER :: dimen, gw_corr_lev_occ, gw_corr_lev_tot, gw_corr_lev_virt, handle, homo, &
127 homo_reduced_bse, i_img, ikp, irep, ispin, iunit, max_corr_lev_occ, max_corr_lev_virt, &
128 myfun, myfun_aux, myfun_prim, n_level_gw, n_level_gw_ref, n_rep_hf, nkp, nkp_sigma, nmo, &
129 nspins, print_exx, virtual_reduced_bse
130 LOGICAL :: calc_ints, charge_constrain_tmp, do_admm_rpa, do_hfx, do_kpoints_cubic_rpa, &
131 do_kpoints_from_gamma, do_ri_sigma_x, really_read_line
132 REAL(kind=dp) :: e_gap_gw, e_homo_gw, e_lumo_gw, eh1, ehfx, eigval_dft, eigval_hf_at_dft, &
133 energy_exc, energy_exc1, energy_exc1_aux_fit, energy_exc_aux_fit, energy_total, &
134 exx_minus_vxc, hfx_fraction, min_direct_hf_at_dft_gap, t1, t2, tmp
135 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: matrix_tmp_2_diag
136 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenval_kp_hf_at_dft, vec_sigma_x
137 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp, vec_sigma_x_minus_vxc_gw, &
138 vec_sigma_x_minus_vxc_gw_im
139 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
140 TYPE(admm_type), POINTER :: admm_env
141 TYPE(cp_fm_type), POINTER :: mo_coeff
142 TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mat_exchange_for_kp_from_gamma
143 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_aux_fit, &
144 matrix_ks_aux_fit_hfx, rho_ao, &
145 rho_ao_aux_fit
146 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_2d, matrix_ks_kp_im, &
147 matrix_ks_kp_re, matrix_ks_transl, matrix_sigma_x_minus_vxc, matrix_sigma_x_minus_vxc_im, &
148 rho_ao_2d
149 TYPE(dbcsr_type) :: matrix_tmp, matrix_tmp_2, mo_coeff_b
150 TYPE(dft_control_type), POINTER :: dft_control
151 TYPE(kpoint_type), POINTER :: kpoints, kpoints_sigma
152 TYPE(mo_window_type) :: bse_window
153 TYPE(mp_para_env_type), POINTER :: para_env
154 TYPE(qs_energy_type), POINTER :: energy
155 TYPE(qs_ks_env_type), POINTER :: ks_env
156 TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit
157 TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section, &
158 xc_section_admm_aux, &
159 xc_section_admm_prim
160
161 NULLIFY (admm_env, matrix_ks, matrix_ks_aux_fit, rho_ao, matrix_sigma_x_minus_vxc, input, &
162 xc_section, xc_section_admm_aux, xc_section_admm_prim, hfx_sections, rho, &
163 dft_control, para_env, ks_env, mo_coeff, matrix_sigma_x_minus_vxc_im, matrix_ks_aux_fit_hfx, &
164 rho_aux_fit, rho_ao_aux_fit)
165
166 CALL timeset(routinen, handle)
167
168 t1 = m_walltime()
169
170 do_admm_rpa = mp2_env%ri_rpa%do_admm
171 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
172 do_kpoints_cubic_rpa = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
173 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
174 print_exx = mp2_env%ri_g0w0%print_exx
175
176 IF (do_kpoints_cubic_rpa) THEN
177 cpassert(do_ri_sigma_x)
178 END IF
179
180 IF (do_kpoints_cubic_rpa) THEN
181
182 CALL get_qs_env(qs_env, &
183 admm_env=admm_env, &
184 matrix_ks_kp=matrix_ks_transl, &
185 rho=rho, &
186 input=input, &
187 dft_control=dft_control, &
188 para_env=para_env, &
189 kpoints=kpoints, &
190 ks_env=ks_env, &
191 energy=energy)
192 nkp = kpoints%nkp
193
194 ELSE
195
196 CALL get_qs_env(qs_env, &
197 admm_env=admm_env, &
198 matrix_ks=matrix_ks, &
199 rho=rho, &
200 input=input, &
201 dft_control=dft_control, &
202 para_env=para_env, &
203 ks_env=ks_env, &
204 energy=energy)
205 nkp = 1
206 CALL qs_rho_get(rho, rho_ao=rho_ao)
207
208 IF (do_admm_rpa) THEN
209 CALL get_admm_env(admm_env, matrix_ks_aux_fit=matrix_ks_aux_fit, rho_aux_fit=rho_aux_fit, &
210 matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
211 CALL qs_rho_get(rho_aux_fit, rho_ao=rho_ao_aux_fit)
212
213 ! RPA/GW with ADMM for EXX or the exchange self-energy only implemented for
214 ! ADMM_PURIFICATION_METHOD NONE
215 ! METHOD BASIS_PROJECTION
216 ! in the admm section
217 cpassert(admm_env%purification_method == do_admm_purify_none)
218 cpassert(dft_control%admm_control%method == do_admm_basis_projection)
219 END IF
220 END IF
221
222 nspins = dft_control%nspins
223
224 ! safe ks matrix for later: we will transform matrix_ks
225 ! to T-cell index and then to k-points for band structure calculation
226 IF (do_kpoints_from_gamma) THEN
227 ! not yet there: open shell
228 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_ks(nspins))
229 DO ispin = 1, nspins
230 NULLIFY (qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix)
231 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix)
232 CALL dbcsr_create(qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix, &
233 template=matrix_ks(ispin)%matrix)
234 CALL dbcsr_desymmetrize(matrix_ks(ispin)%matrix, &
235 qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix)
236
237 END DO
238 END IF
239
240 IF (do_kpoints_cubic_rpa) THEN
241
242 CALL allocate_matrix_ks_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
243 CALL transform_matrix_ks_to_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
244
245 DO ispin = 1, nspins
246 DO i_img = 1, SIZE(matrix_ks_transl, 2)
247 CALL dbcsr_set(matrix_ks_transl(ispin, i_img)%matrix, 0.0_dp)
248 END DO
249 END DO
250
251 END IF
252
253 ! initialize matrix_sigma_x_minus_vxc
254 NULLIFY (matrix_sigma_x_minus_vxc)
255 CALL dbcsr_allocate_matrix_set(matrix_sigma_x_minus_vxc, nspins, nkp)
256 IF (do_kpoints_cubic_rpa) THEN
257 NULLIFY (matrix_sigma_x_minus_vxc_im)
258 CALL dbcsr_allocate_matrix_set(matrix_sigma_x_minus_vxc_im, nspins, nkp)
259 END IF
260
261 DO ispin = 1, nspins
262 DO ikp = 1, nkp
263
264 IF (do_kpoints_cubic_rpa) THEN
265
266 ALLOCATE (matrix_sigma_x_minus_vxc(ispin, ikp)%matrix)
267 CALL dbcsr_create(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, &
268 template=matrix_ks_kp_re(1, 1)%matrix, &
269 matrix_type=dbcsr_type_symmetric)
270
271 CALL dbcsr_copy(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, matrix_ks_kp_re(ispin, ikp)%matrix)
272 CALL dbcsr_set(matrix_ks_kp_re(ispin, ikp)%matrix, 0.0_dp)
273
274 ALLOCATE (matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix)
275 CALL dbcsr_create(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, &
276 template=matrix_ks_kp_im(1, 1)%matrix, &
277 matrix_type=dbcsr_type_antisymmetric)
278
279 CALL dbcsr_copy(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, matrix_ks_kp_im(ispin, ikp)%matrix)
280 CALL dbcsr_set(matrix_ks_kp_im(ispin, ikp)%matrix, 0.0_dp)
281
282 ELSE
283
284 ALLOCATE (matrix_sigma_x_minus_vxc(ispin, ikp)%matrix)
285 CALL dbcsr_create(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, &
286 template=matrix_ks(1)%matrix)
287
288 CALL dbcsr_copy(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, matrix_ks(ispin)%matrix)
289 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
290
291 END IF
292
293 END DO
294 END DO
295
296 ! set DFT functional to none and hfx_fraction to zero
297 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
298 CALL section_vals_get(hfx_sections, explicit=do_hfx)
299
300 IF (do_hfx) THEN
301 hfx_fraction = qs_env%x_data(1, 1)%general_parameter%fraction
302 qs_env%x_data(:, :)%general_parameter%fraction = 0.0_dp
303 END IF
304 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
305 CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
306 i_val=myfun)
307 CALL section_vals_val_set(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
308 i_val=xc_none)
309
310 ! in ADMM, also set the XC functional for ADMM correction to none
311 ! do not do this if we do ADMM for Sigma_x
312 IF (dft_control%do_admm) THEN
313 xc_section_admm_aux => section_vals_get_subs_vals(admm_env%xc_section_aux, &
314 "XC_FUNCTIONAL")
315 CALL section_vals_val_get(xc_section_admm_aux, "_SECTION_PARAMETERS_", &
316 i_val=myfun_aux)
317 CALL section_vals_val_set(xc_section_admm_aux, "_SECTION_PARAMETERS_", &
318 i_val=xc_none)
319
320 ! the same for the primary basis
321 xc_section_admm_prim => section_vals_get_subs_vals(admm_env%xc_section_primary, &
322 "XC_FUNCTIONAL")
323 CALL section_vals_val_get(xc_section_admm_prim, "_SECTION_PARAMETERS_", &
324 i_val=myfun_prim)
325 CALL section_vals_val_set(xc_section_admm_prim, "_SECTION_PARAMETERS_", &
326 i_val=xc_none)
327
328 ! for ADMMQ/S, set the charge_constrain to false (otherwise wrong results)
329 charge_constrain_tmp = .false.
330 IF (admm_env%charge_constrain) THEN
331 admm_env%charge_constrain = .false.
332 charge_constrain_tmp = .true.
333 END IF
334
335 END IF
336
337 ! if we do ADMM for Sigma_x, we write the ADMM correction into matrix_ks_aux_fit
338 ! and therefore we should set it to zero
339 IF (do_admm_rpa) THEN
340 DO ispin = 1, nspins
341 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
342 END DO
343 END IF
344
345 IF (.NOT. mp2_env%ri_g0w0%update_xc_energy) THEN
346 energy_total = energy%total
347 energy_exc = energy%exc
348 energy_exc1 = energy%exc1
349 energy_exc_aux_fit = energy%ex
350 energy_exc1_aux_fit = energy%exc_aux_fit
351 energy_ex = energy%exc1_aux_fit
352 END IF
353
354 ! Remove the Exchange-correlation energy contributions from the total energy
355 energy%total = energy%total - (energy%exc + energy%exc1 + energy%ex + &
356 energy%exc_aux_fit + energy%exc1_aux_fit)
357
358 ! calculate KS-matrix without XC and without HF
359 CALL qs_ks_build_kohn_sham_matrix(qs_env=qs_env, calculate_forces=.false., &
360 just_energy=.false.)
361
362 IF (.NOT. mp2_env%ri_g0w0%update_xc_energy) THEN
363 energy%exc = energy_exc
364 energy%exc1 = energy_exc1
365 energy%exc_aux_fit = energy_ex
366 energy%exc1_aux_fit = energy_exc_aux_fit
367 energy%ex = energy_exc1_aux_fit
368 energy%total = energy_total
369 END IF
370
371 ! set the DFT functional and HF fraction back
372 CALL section_vals_val_set(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
373 i_val=myfun)
374 IF (do_hfx) THEN
375 qs_env%x_data(:, :)%general_parameter%fraction = hfx_fraction
376 END IF
377
378 IF (dft_control%do_admm) THEN
379 xc_section_admm_aux => section_vals_get_subs_vals(admm_env%xc_section_aux, &
380 "XC_FUNCTIONAL")
381 xc_section_admm_prim => section_vals_get_subs_vals(admm_env%xc_section_primary, &
382 "XC_FUNCTIONAL")
383
384 CALL section_vals_val_set(xc_section_admm_aux, "_SECTION_PARAMETERS_", &
385 i_val=myfun_aux)
386 CALL section_vals_val_set(xc_section_admm_prim, "_SECTION_PARAMETERS_", &
387 i_val=myfun_prim)
388 IF (charge_constrain_tmp) THEN
389 admm_env%charge_constrain = .true.
390 END IF
391 END IF
392
393 IF (do_kpoints_cubic_rpa) THEN
394 CALL transform_matrix_ks_to_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
395 END IF
396
397 ! remove the single-particle part (kin. En + Hartree pot) and change the sign
398 DO ispin = 1, nspins
399 IF (do_kpoints_cubic_rpa) THEN
400 DO ikp = 1, nkp
401 CALL dbcsr_add(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, matrix_ks_kp_re(ispin, ikp)%matrix, -1.0_dp, 1.0_dp)
402 CALL dbcsr_add(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, matrix_ks_kp_im(ispin, ikp)%matrix, -1.0_dp, 1.0_dp)
403 END DO
404 ELSE
405 CALL dbcsr_add(matrix_sigma_x_minus_vxc(ispin, 1)%matrix, matrix_ks(ispin)%matrix, -1.0_dp, 1.0_dp)
406 END IF
407 END DO
408
409 IF (do_kpoints_cubic_rpa) THEN
410
411 CALL transform_sigma_x_minus_vxc_to_mo_basis(kpoints, matrix_sigma_x_minus_vxc, &
412 matrix_sigma_x_minus_vxc_im, &
413 vec_sigma_x_minus_vxc_gw, &
414 vec_sigma_x_minus_vxc_gw_im, &
415 para_env, nmo, mp2_env)
416
417 ELSE
418
419 DO ispin = 1, nspins
420 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
421 IF (do_admm_rpa) THEN
422 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
423 END IF
424 END DO
425
426 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
427
428 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
429
430 ! in most cases, we calculate the exchange self-energy here. But if we do only RI for
431 ! the exchange self-energy, we do not calculate exchange here
432 ehfx = 0.0_dp
433 IF (.NOT. do_ri_sigma_x) THEN
434
435 CALL exx_pre_hfx(hfx_sections, qs_env%mp2_env%ri_rpa%x_data, qs_env%mp2_env%ri_rpa%reuse_hfx)
436 calc_ints = .NOT. qs_env%mp2_env%ri_rpa%reuse_hfx
437
438 ! add here HFX (=Sigma_exchange) to matrix_sigma_x_minus_vxc
439 DO irep = 1, n_rep_hf
440 IF (do_admm_rpa) THEN
441 matrix_ks_2d(1:nspins, 1:1) => matrix_ks_aux_fit(1:nspins)
442 rho_ao_2d(1:nspins, 1:1) => rho_ao_aux_fit(1:nspins)
443 ELSE
444 matrix_ks_2d(1:nspins, 1:1) => matrix_ks(1:nspins)
445 rho_ao_2d(1:nspins, 1:1) => rho_ao(1:nspins)
446 END IF
447
448 IF (qs_env%mp2_env%ri_rpa%x_data(irep, 1)%do_hfx_ri) THEN
449 CALL hfx_ri_update_ks(qs_env, qs_env%mp2_env%ri_rpa%x_data(irep, 1)%ri_data, matrix_ks_2d, ehfx, &
450 rho_ao=rho_ao_2d, geometry_did_change=calc_ints, nspins=nspins, &
451 hf_fraction=qs_env%mp2_env%ri_rpa%x_data(irep, 1)%general_parameter%fraction)
452
453 IF (do_admm_rpa) THEN
454 !for ADMMS, we need the exchange matrix k(d) for both spins
455 DO ispin = 1, nspins
456 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_2d(ispin, 1)%matrix, &
457 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
458 END DO
459 END IF
460 ELSE
461 CALL integrate_four_center(qs_env, qs_env%mp2_env%ri_rpa%x_data, matrix_ks_2d, eh1, &
462 rho_ao_2d, hfx_sections, &
463 para_env, calc_ints, irep, .true., &
464 ispin=1)
465 ehfx = ehfx + eh1
466 END IF
467 END DO
468
469 !ADMM XC correction
470 IF (do_admm_rpa) THEN
471 CALL calc_exx_admm_xc_contributions(qs_env=qs_env, &
472 matrix_prim=matrix_ks, &
473 matrix_aux=matrix_ks_aux_fit, &
474 x_data=qs_env%mp2_env%ri_rpa%x_data, &
475 exc=energy_xc_admm(1), &
476 exc_aux_fit=energy_xc_admm(2), &
477 calc_forces=.false., &
478 use_virial=.false.)
479 END IF
480
481 IF (do_kpoints_from_gamma .AND. print_exx == gw_print_exx) THEN
482 ALLOCATE (mat_exchange_for_kp_from_gamma(1))
483
484 DO ispin = 1, 1
485 NULLIFY (mat_exchange_for_kp_from_gamma(ispin)%matrix)
486 ALLOCATE (mat_exchange_for_kp_from_gamma(ispin)%matrix)
487 CALL dbcsr_create(mat_exchange_for_kp_from_gamma(ispin)%matrix, template=matrix_ks(ispin)%matrix)
488 CALL dbcsr_desymmetrize(matrix_ks(ispin)%matrix, mat_exchange_for_kp_from_gamma(ispin)%matrix)
489 END DO
490
491 END IF
492
493 CALL exx_post_hfx(qs_env, qs_env%mp2_env%ri_rpa%x_data, qs_env%mp2_env%ri_rpa%reuse_hfx)
494 END IF
495
496 energy_ex = ehfx
497
498 ! transform Fock-Matrix (calculated in integrate_four_center, written in matrix_ks_aux_fit in case
499 ! of ADMM) from ADMM basis to primary basis
500 IF (do_admm_rpa) THEN
501 CALL admm_mo_merge_ks_matrix(qs_env)
502 END IF
503
504 DO ispin = 1, nspins
505 CALL dbcsr_add(matrix_sigma_x_minus_vxc(ispin, 1)%matrix, matrix_ks(ispin)%matrix, 1.0_dp, 1.0_dp)
506 END DO
507
508 ! safe matrix_sigma_x_minus_vxc for later: for example, we will transform matrix_sigma_x_minus_vxc
509 ! to T-cell index and then to k-points for band structure calculation
510 IF (do_kpoints_from_gamma) THEN
511 ! not yet there: open shell
512 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(nspins))
513 DO ispin = 1, nspins
514 NULLIFY (qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix)
515 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix)
516 CALL dbcsr_create(qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix, &
517 template=matrix_ks(ispin)%matrix)
518
519 CALL dbcsr_desymmetrize(matrix_sigma_x_minus_vxc(ispin, 1)%matrix, &
520 qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix)
521
522 END DO
523 END IF
524
525 CALL dbcsr_desymmetrize(matrix_ks(1)%matrix, mo_coeff_b)
526 CALL dbcsr_set(mo_coeff_b, 0.0_dp)
527
528 ! Transform matrix_sigma_x_minus_vxc to MO basis
529 DO ispin = 1, nspins
530
531 CALL get_mo_set(mo_set=mos_mp2(ispin), &
532 mo_coeff=mo_coeff, &
533 eigenvalues=mo_eigenvalues, &
534 nmo=nmo, &
535 homo=homo, &
536 nao=dimen)
537
538 IF (ispin == 1) THEN
539
540 ALLOCATE (vec_sigma_x_minus_vxc_gw(nmo, nspins, nkp))
541 vec_sigma_x_minus_vxc_gw = 0.0_dp
542
543 ALLOCATE (matrix_tmp_2_diag(dimen))
544 END IF
545
546 CALL dbcsr_set(mo_coeff_b, 0.0_dp)
547 CALL copy_fm_to_dbcsr(mo_coeff, mo_coeff_b, keep_sparsity=.false.)
548
549 ! initialize matrix_tmp and matrix_tmp2
550 IF (ispin == 1) THEN
551 CALL dbcsr_create(matrix_tmp, template=mo_coeff_b)
552 CALL dbcsr_copy(matrix_tmp, mo_coeff_b)
553 CALL dbcsr_set(matrix_tmp, 0.0_dp)
554
555 CALL dbcsr_create(matrix_tmp_2, template=mo_coeff_b)
556 CALL dbcsr_copy(matrix_tmp_2, mo_coeff_b)
557 CALL dbcsr_set(matrix_tmp_2, 0.0_dp)
558 END IF
559
560 gw_corr_lev_occ = mp2_env%ri_g0w0%corr_mos_occ
561 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_virt
562
563 ! If SVD is used to invert overlap matrix (for CHOLESKY OFF), some MOs are removed
564 ! Therefore, setting the number of gw_corr_lev_virt simply to dimen - homo leads to index problems
565 ! Instead, we take into account the removed MOs
566 max_corr_lev_occ = homo
567 max_corr_lev_virt = nmo - homo
568
569 ! If BSE is invoked, manipulate corrected MO number
570 IF (mp2_env%bse%do_bse) THEN
571 ! Logic: If cutoff is negative, all MOs are included in BSE, i.e. we need to correct them all
572 ! If cutoff is positive, we can reduce the number of MOs to be corrected and force gw_corr_lev_...
573 ! to a sufficiently large number by setting it to -2 and read indices afterwards
574 ! Handling for occupied levels
575 IF (mp2_env%bse%bse_cutoff_occ < 0) THEN
576 gw_corr_lev_occ = -1
577 ELSE
578 IF (gw_corr_lev_occ > 0) THEN
579 gw_corr_lev_occ = -2
580 END IF
581 END IF
582 ! Handling for virtual levels
583 IF (mp2_env%bse%bse_cutoff_empty < 0) THEN
584 gw_corr_lev_virt = -1
585 ELSE
586 IF (gw_corr_lev_virt > 0) THEN
587 gw_corr_lev_virt = -2
588 END IF
589 END IF
590
591 ! Obtain indices from DFT if gw_corr... are set to -2
592 CALL determine_mo_window(mo_eigenvalues, nmo, homo, &
593 mp2_env%bse%bse_cutoff_occ, mp2_env%bse%bse_cutoff_empty, bse_window)
594 homo_reduced_bse = homo - bse_window%first_mo + 1
595 virtual_reduced_bse = bse_window%last_mo - homo
596 IF (gw_corr_lev_occ == -2) THEN
597 cpwarn("BSE cutoff overwrites user input for CORR_MOS_OCC")
598 gw_corr_lev_occ = homo_reduced_bse
599 END IF
600 IF (gw_corr_lev_virt == -2) THEN
601 cpwarn("BSE cutoff overwrites user input for CORR_MOS_VIRT")
602 gw_corr_lev_virt = virtual_reduced_bse
603 END IF
604 END IF
605
606 ! if requested number of occ/virt levels for correction either exceed the number of
607 ! occ/virt levels or the requested number is negative, default to correct all
608 ! occ/virt level energies
609 IF (gw_corr_lev_occ > homo .OR. gw_corr_lev_occ < 0) gw_corr_lev_occ = max_corr_lev_occ
610 IF (gw_corr_lev_virt > max_corr_lev_virt .OR. gw_corr_lev_virt < 0) gw_corr_lev_virt = max_corr_lev_virt
611 IF (ispin == 1) THEN
612 mp2_env%ri_g0w0%corr_mos_occ = gw_corr_lev_occ
613 mp2_env%ri_g0w0%corr_mos_virt = gw_corr_lev_virt
614 ELSE IF (ispin == 2) THEN
615 ! ensure that the total number of corrected MOs is the same for alpha and beta, important
616 ! for parallelization
617 IF (mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt /= &
618 gw_corr_lev_occ + gw_corr_lev_virt) THEN
619 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt - gw_corr_lev_occ
620 END IF
621 mp2_env%ri_g0w0%corr_mos_occ_beta = gw_corr_lev_occ
622 mp2_env%ri_g0w0%corr_mos_virt_beta = gw_corr_lev_virt
623
624 END IF
625
626 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_sigma_x_minus_vxc(ispin, 1)%matrix, &
627 mo_coeff_b, 0.0_dp, matrix_tmp, first_column=homo + 1 - gw_corr_lev_occ, &
628 last_column=homo + gw_corr_lev_virt)
629
630 CALL dbcsr_multiply('T', 'N', 1.0_dp, mo_coeff_b, &
631 matrix_tmp, 0.0_dp, matrix_tmp_2, first_row=homo + 1 - gw_corr_lev_occ, &
632 last_row=homo + gw_corr_lev_virt)
633
634 CALL dbcsr_get_diag(matrix_tmp_2, matrix_tmp_2_diag)
635 vec_sigma_x_minus_vxc_gw(1:nmo, ispin, 1) = matrix_tmp_2_diag(1:nmo)
636
637 CALL dbcsr_set(matrix_tmp, 0.0_dp)
638 CALL dbcsr_set(matrix_tmp_2, 0.0_dp)
639
640 END DO
641
642 CALL para_env%sum(vec_sigma_x_minus_vxc_gw)
643
644 END IF
645
646 CALL dbcsr_release(mo_coeff_b)
647 CALL dbcsr_release(matrix_tmp)
648 CALL dbcsr_release(matrix_tmp_2)
649 IF (do_kpoints_cubic_rpa) THEN
650 CALL dbcsr_deallocate_matrix_set(matrix_ks_kp_re)
651 CALL dbcsr_deallocate_matrix_set(matrix_ks_kp_im)
652 END IF
653
654 DO ispin = 1, nspins
655 DO ikp = 1, nkp
656 CALL dbcsr_release_p(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix)
657 IF (do_kpoints_cubic_rpa) THEN
658 CALL dbcsr_release_p(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix)
659 END IF
660 END DO
661 END DO
662
663 ALLOCATE (mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(nmo, nspins, nkp))
664
665 IF (print_exx == gw_print_exx) THEN
666
667 IF (do_kpoints_from_gamma) THEN
668
669 gw_corr_lev_tot = gw_corr_lev_occ + gw_corr_lev_virt
670
671 CALL get_qs_env(qs_env=qs_env, &
672 kpoints=kpoints)
673
674 CALL trunc_coulomb_for_exchange(qs_env)
675
676 CALL compute_kpoints(qs_env, kpoints, unit_nr)
677
678 ALLOCATE (eigenval_kp(nmo, 1, nspins))
679
680 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
681
682 CALL compute_minus_vxc_kpoints(qs_env)
683
684 nkp_sigma = SIZE(eigenval_kp, 2)
685
686 ALLOCATE (vec_sigma_x(nmo, nkp_sigma))
687 vec_sigma_x(:, :) = 0.0_dp
688
689 CALL trafo_to_mo_and_kpoints(qs_env, &
690 mat_exchange_for_kp_from_gamma(1)%matrix, &
691 vec_sigma_x(homo - gw_corr_lev_occ + 1:homo + gw_corr_lev_virt, :), &
692 homo, gw_corr_lev_occ, gw_corr_lev_virt, 1)
693
694 CALL dbcsr_release(mat_exchange_for_kp_from_gamma(1)%matrix)
695 DEALLOCATE (mat_exchange_for_kp_from_gamma(1)%matrix)
696 DEALLOCATE (mat_exchange_for_kp_from_gamma)
697
698 DEALLOCATE (vec_sigma_x_minus_vxc_gw)
699
700 ALLOCATE (vec_sigma_x_minus_vxc_gw(nmo, nspins, nkp_sigma))
701
702 vec_sigma_x_minus_vxc_gw(:, 1, :) = vec_sigma_x(:, :) + &
703 qs_env%mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1, :)
704
705 kpoints_sigma => qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma
706
707 ELSE
708
709 nkp_sigma = 1
710
711 END IF
712
713 IF (unit_nr > 0) THEN
714
715 ALLOCATE (eigenval_kp_hf_at_dft(nmo, nkp_sigma))
716 eigenval_kp_hf_at_dft(:, :) = eigenval_kp(:, :, 1) + vec_sigma_x_minus_vxc_gw(:, 1, :)
717
718 min_direct_hf_at_dft_gap = 100.0_dp
719
720 WRITE (unit_nr, '(T3,A)') ''
721 WRITE (unit_nr, '(T3,A)') 'Exchange energies'
722 WRITE (unit_nr, '(T3,A)') '-----------------'
723 WRITE (unit_nr, '(T3,A)') ''
724 WRITE (unit_nr, '(T6,2A)') 'MO e_n^DFT Sigma_x-vxc e_n^HF@DFT'
725 DO ikp = 1, nkp_sigma
726 IF (nkp_sigma > 1) THEN
727 WRITE (unit_nr, '(T3,A)') ''
728 WRITE (unit_nr, '(T3,A7,I3,A3,I3,A8,3F7.3,A12,3F7.3)') 'Kpoint ', ikp, ' /', nkp_sigma, &
729 ' xkp =', kpoints_sigma%xkp(1, ikp), kpoints_sigma%xkp(2, ikp), &
730 kpoints_sigma%xkp(3, ikp), ' and xkp =', -kpoints_sigma%xkp(1, ikp), &
731 -kpoints_sigma%xkp(2, ikp), -kpoints_sigma%xkp(3, ikp)
732 WRITE (unit_nr, '(T3,A)') ''
733 END IF
734 DO n_level_gw = 1, gw_corr_lev_occ + gw_corr_lev_virt
735
736 n_level_gw_ref = n_level_gw + homo - gw_corr_lev_occ
737 IF (n_level_gw <= gw_corr_lev_occ) THEN
738 occ_virt = 'occ'
739 ELSE
740 occ_virt = 'vir'
741 END IF
742
743 eigval_dft = eigenval_kp(n_level_gw_ref, ikp, 1)*evolt
744 exx_minus_vxc = real(vec_sigma_x_minus_vxc_gw(n_level_gw_ref, 1, ikp)*evolt, kind=dp)
745 eigval_hf_at_dft = eigenval_kp_hf_at_dft(n_level_gw_ref, ikp)*evolt
746
747 WRITE (unit_nr, '(T4,I4,3A,3F21.3,3F21.3,3F21.3)') &
748 n_level_gw_ref, ' ( ', occ_virt, ') ', eigval_dft, exx_minus_vxc, eigval_hf_at_dft
749
750 END DO
751 e_homo_gw = maxval(eigenval_kp_hf_at_dft(homo - gw_corr_lev_occ + 1:homo, ikp))
752 e_lumo_gw = minval(eigenval_kp_hf_at_dft(homo + 1:homo + gw_corr_lev_virt, ikp))
753 e_gap_gw = e_lumo_gw - e_homo_gw
754 IF (e_gap_gw < min_direct_hf_at_dft_gap) min_direct_hf_at_dft_gap = e_gap_gw
755 WRITE (unit_nr, '(T3,A)') ''
756 WRITE (unit_nr, '(T3,A,F53.2)') 'HF@DFT HOMO-LUMO gap (eV)', e_gap_gw*evolt
757 WRITE (unit_nr, '(T3,A)') ''
758 END DO
759
760 WRITE (unit_nr, '(T3,A)') ''
761 WRITE (unit_nr, '(T3,A)') ''
762 WRITE (unit_nr, '(T3,A,F63.3)') 'HF@DFT direct bandgap (eV)', min_direct_hf_at_dft_gap*evolt
763
764 WRITE (unit_nr, '(T3,A)') ''
765 WRITE (unit_nr, '(T3,A)') 'End of exchange energies'
766 WRITE (unit_nr, '(T3,A)') '------------------------'
767 WRITE (unit_nr, '(T3,A)') ''
768
769 cpabort('Stop after printing exchange energies.')
770
771 ELSE
772 CALL para_env%sync()
773 END IF
774
775 END IF
776
777 IF (print_exx == gw_read_exx) THEN
778
779 CALL open_file(unit_number=iunit, file_name="exx.out")
780
781 really_read_line = .false.
782
783 DO WHILE (.true.)
784
785 READ (iunit, '(A)') line
786
787 IF (line == " End of exchange energies ") EXIT
788
789 IF (really_read_line) THEN
790
791 READ (line(1:7), *) n_level_gw_ref
792 READ (line(17:40), *) tmp
793
794 DO ikp = 1, SIZE(vec_sigma_x_minus_vxc_gw, 3)
795 vec_sigma_x_minus_vxc_gw(n_level_gw_ref, 1, ikp) = tmp/evolt
796 END DO
797
798 END IF
799
800 IF (line == " MO Sigma_x-vxc ") really_read_line = .true.
801
802 END DO
803
804 CALL close_file(iunit)
805
806 END IF
807
808 ! store vec_Sigma_x_minus_vxc_gw in the mp2_environment
809 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, :, :) = vec_sigma_x_minus_vxc_gw(:, :, :)
810
811 ! clean up
812 DEALLOCATE (matrix_sigma_x_minus_vxc, vec_sigma_x_minus_vxc_gw)
813 IF (do_kpoints_cubic_rpa) THEN
814 DEALLOCATE (matrix_sigma_x_minus_vxc_im)
815 END IF
816
817 t2 = m_walltime()
818
819 t3 = t2 - t1
820
821 CALL timestop(handle)
822
823 END SUBROUTINE compute_vec_sigma_x_minus_vxc_gw
824
825! **************************************************************************************************
826!> \brief ...
827!> \param kpoints ...
828!> \param matrix_sigma_x_minus_vxc ...
829!> \param matrix_sigma_x_minus_vxc_im ...
830!> \param vec_Sigma_x_minus_vxc_gw ...
831!> \param vec_Sigma_x_minus_vxc_gw_im ...
832!> \param para_env ...
833!> \param nmo ...
834!> \param mp2_env ...
835! **************************************************************************************************
836 SUBROUTINE transform_sigma_x_minus_vxc_to_mo_basis(kpoints, matrix_sigma_x_minus_vxc, &
837 matrix_sigma_x_minus_vxc_im, vec_Sigma_x_minus_vxc_gw, &
838 vec_Sigma_x_minus_vxc_gw_im, para_env, nmo, mp2_env)
839
840 TYPE(kpoint_type), POINTER :: kpoints
841 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_sigma_x_minus_vxc, &
842 matrix_sigma_x_minus_vxc_im
843 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: vec_sigma_x_minus_vxc_gw, &
844 vec_sigma_x_minus_vxc_gw_im
845 TYPE(mp_para_env_type), INTENT(IN) :: para_env
846 INTEGER :: nmo
847 TYPE(mp2_type) :: mp2_env
848
849 CHARACTER(LEN=*), PARAMETER :: routinen = 'transform_sigma_x_minus_vxc_to_MO_basis'
850
851 INTEGER :: dimen, gw_corr_lev_occ, gw_corr_lev_virt, handle, homo, i_global, iib, ikp, &
852 ispin, j_global, jjb, max_corr_lev_occ, max_corr_lev_virt, ncol_local, nkp, nrow_local, &
853 nspins
854 INTEGER, DIMENSION(2) :: kp_range
855 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
856 REAL(kind=dp) :: imval, reval
857 TYPE(cp_cfm_type) :: cfm_mos, cfm_sigma_x_minus_vxc, &
858 cfm_sigma_x_minus_vxc_mo_basis, cfm_tmp
859 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
860 TYPE(cp_fm_type) :: fwork_im, fwork_re
861 TYPE(kpoint_env_type), POINTER :: kp
862 TYPE(mo_set_type), POINTER :: mo_set, mo_set_im, mo_set_re
863
864 CALL timeset(routinen, handle)
865
866 mo_set => kpoints%kp_env(1)%kpoint_env%mos(1, 1)
867 CALL get_mo_set(mo_set, nmo=nmo)
868
869 nspins = SIZE(matrix_sigma_x_minus_vxc, 1)
870 CALL get_kpoint_info(kpoints, nkp=nkp, kp_range=kp_range)
871
872 ! if this CPASSERT is wrong, please make sure that the kpoint group size PARALLEL_GROUP_SIZE
873 ! in the kpoint environment &DFT &KPOINTS is -1
874 cpassert(kp_range(1) == 1 .AND. kp_range(2) == nkp)
875
876 ALLOCATE (vec_sigma_x_minus_vxc_gw(nmo, nspins, nkp))
877 vec_sigma_x_minus_vxc_gw = 0.0_dp
878
879 ALLOCATE (vec_sigma_x_minus_vxc_gw_im(nmo, nspins, nkp))
880 vec_sigma_x_minus_vxc_gw_im = 0.0_dp
881
882 CALL cp_fm_get_info(mo_set%mo_coeff, matrix_struct=matrix_struct)
883 CALL cp_fm_create(fwork_re, matrix_struct)
884 CALL cp_fm_create(fwork_im, matrix_struct)
885 CALL cp_cfm_create(cfm_mos, matrix_struct)
886 CALL cp_cfm_create(cfm_sigma_x_minus_vxc, matrix_struct)
887 CALL cp_cfm_create(cfm_sigma_x_minus_vxc_mo_basis, matrix_struct)
888 CALL cp_cfm_create(cfm_tmp, matrix_struct)
889
890 CALL cp_cfm_get_info(matrix=cfm_sigma_x_minus_vxc_mo_basis, &
891 nrow_local=nrow_local, &
892 ncol_local=ncol_local, &
893 row_indices=row_indices, &
894 col_indices=col_indices)
895
896 ! Transform matrix_sigma_x_minus_vxc to MO basis
897 DO ikp = 1, nkp
898
899 kp => kpoints%kp_env(ikp)%kpoint_env
900
901 DO ispin = 1, nspins
902
903 ! v_xc_n to fm matrix
904 CALL copy_dbcsr_to_fm(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, fwork_re)
905 CALL copy_dbcsr_to_fm(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, fwork_im)
906
907 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_sigma_x_minus_vxc, z_one, fwork_re)
908 CALL cp_cfm_scale_and_add_fm(z_one, cfm_sigma_x_minus_vxc, gaussi, fwork_im)
909
910 ! get real part (1) and imag. part (2) of the mo coeffs
911 mo_set_re => kp%mos(1, ispin)
912 mo_set_im => kp%mos(2, ispin)
913
914 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_mos, z_one, mo_set_re%mo_coeff)
915 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mos, gaussi, mo_set_im%mo_coeff)
916
917 ! tmp = V(k)*C(k)
918 CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_sigma_x_minus_vxc, &
919 cfm_mos, z_zero, cfm_tmp)
920
921 ! V_n(k) = C^H(k)*tmp
922 CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos, cfm_tmp, &
923 z_zero, cfm_sigma_x_minus_vxc_mo_basis)
924
925 DO jjb = 1, ncol_local
926
927 j_global = col_indices(jjb)
928
929 DO iib = 1, nrow_local
930
931 i_global = row_indices(iib)
932
933 IF (j_global == i_global .AND. i_global <= nmo) THEN
934
935 reval = real(cfm_sigma_x_minus_vxc_mo_basis%local_data(iib, jjb), kind=dp)
936 imval = aimag(cfm_sigma_x_minus_vxc_mo_basis%local_data(iib, jjb))
937
938 vec_sigma_x_minus_vxc_gw(i_global, ispin, ikp) = reval
939 vec_sigma_x_minus_vxc_gw_im(i_global, ispin, ikp) = imval
940
941 END IF
942
943 END DO
944
945 END DO
946
947 END DO
948
949 END DO
950
951 CALL para_env%sum(vec_sigma_x_minus_vxc_gw)
952 CALL para_env%sum(vec_sigma_x_minus_vxc_gw_im)
953 ! also adjust in the case of kpoints too big gw_corr_lev_occ and gw_corr_lev_virt
954 DO ispin = 1, nspins
955 CALL get_mo_set(mo_set=kpoints%kp_env(1)%kpoint_env%mos(ispin, 1), &
956 homo=homo, nao=dimen)
957 ! If SVD is used to invert overlap matrix (for CHOLESKY OFF), some MOs are removed
958 ! Therefore, setting the number of gw_corr_lev_virt simply to dimen - homo leads to index problems
959 ! Instead, we take into account the removed MOs
960 max_corr_lev_occ = homo
961 max_corr_lev_virt = nmo - homo
962
963 gw_corr_lev_occ = mp2_env%ri_g0w0%corr_mos_occ
964 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_virt
965 ! if corrected occ/virt levels exceed the number of occ/virt levels or are negative,
966 ! correct all occ/virt level energies
967 IF (gw_corr_lev_occ > homo .OR. gw_corr_lev_occ < 0) gw_corr_lev_occ = max_corr_lev_occ
968 IF (gw_corr_lev_virt > max_corr_lev_virt .OR. gw_corr_lev_virt < 0) gw_corr_lev_virt = max_corr_lev_virt
969 IF (ispin == 1) THEN
970 mp2_env%ri_g0w0%corr_mos_occ = gw_corr_lev_occ
971 mp2_env%ri_g0w0%corr_mos_virt = gw_corr_lev_virt
972 ELSE IF (ispin == 2) THEN
973 ! ensure that the total number of corrected MOs is the same for alpha and beta, important
974 ! for parallelization
975 IF (mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt /= &
976 gw_corr_lev_occ + gw_corr_lev_virt) THEN
977 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt - gw_corr_lev_occ
978 END IF
979 mp2_env%ri_g0w0%corr_mos_occ_beta = gw_corr_lev_occ
980 mp2_env%ri_g0w0%corr_mos_virt_beta = gw_corr_lev_virt
981 END IF
982 END DO
983
984 CALL cp_fm_release(fwork_re)
985 CALL cp_fm_release(fwork_im)
986 CALL cp_cfm_release(cfm_mos)
987 CALL cp_cfm_release(cfm_sigma_x_minus_vxc)
988 CALL cp_cfm_release(cfm_sigma_x_minus_vxc_mo_basis)
989 CALL cp_cfm_release(cfm_tmp)
990
991 CALL timestop(handle)
992
993 END SUBROUTINE transform_sigma_x_minus_vxc_to_mo_basis
994
995! **************************************************************************************************
996!> \brief ...
997!> \param matrix_ks_transl ...
998!> \param matrix_ks_kp_re ...
999!> \param matrix_ks_kp_im ...
1000!> \param kpoints ...
1001! **************************************************************************************************
1002 SUBROUTINE transform_matrix_ks_to_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
1003
1004 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_transl, matrix_ks_kp_re, &
1005 matrix_ks_kp_im
1006 TYPE(kpoint_type), POINTER :: kpoints
1007
1008 CHARACTER(len=*), PARAMETER :: routinen = 'transform_matrix_ks_to_kp'
1009
1010 INTEGER :: handle, ikp, ispin, nkp, nspin
1011 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1012 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1013 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1014 POINTER :: sab_nl
1015
1016 CALL timeset(routinen, handle)
1017
1018 NULLIFY (sab_nl)
1019 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, sab_nl=sab_nl, cell_to_index=cell_to_index)
1020
1021 cpassert(ASSOCIATED(sab_nl))
1022
1023 nspin = SIZE(matrix_ks_transl, 1)
1024
1025 DO ikp = 1, nkp
1026 DO ispin = 1, nspin
1027
1028 CALL dbcsr_set(matrix_ks_kp_re(ispin, ikp)%matrix, 0.0_dp)
1029 CALL dbcsr_set(matrix_ks_kp_im(ispin, ikp)%matrix, 0.0_dp)
1030 CALL rskp_transform(rmatrix=matrix_ks_kp_re(ispin, ikp)%matrix, &
1031 cmatrix=matrix_ks_kp_im(ispin, ikp)%matrix, &
1032 rsmat=matrix_ks_transl, ispin=ispin, &
1033 xkp=xkp(1:3, ikp), cell_to_index=cell_to_index, sab_nl=sab_nl)
1034
1035 END DO
1036 END DO
1037
1038 CALL timestop(handle)
1039
1040 END SUBROUTINE transform_matrix_ks_to_kp
1041
1042! **************************************************************************************************
1043!> \brief ...
1044!> \param matrix_ks_transl ...
1045!> \param matrix_ks_kp_re ...
1046!> \param matrix_ks_kp_im ...
1047!> \param kpoints ...
1048! **************************************************************************************************
1049 SUBROUTINE allocate_matrix_ks_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
1050
1051 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_transl, matrix_ks_kp_re, &
1052 matrix_ks_kp_im
1053 TYPE(kpoint_type), POINTER :: kpoints
1054
1055 CHARACTER(len=*), PARAMETER :: routinen = 'allocate_matrix_ks_kp'
1056
1057 INTEGER :: handle, ikp, ispin, nkp, nspin
1058 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1059 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1060 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1061 POINTER :: sab_nl
1062
1063 CALL timeset(routinen, handle)
1064
1065 NULLIFY (sab_nl)
1066 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, sab_nl=sab_nl, cell_to_index=cell_to_index)
1067
1068 cpassert(ASSOCIATED(sab_nl))
1069
1070 nspin = SIZE(matrix_ks_transl, 1)
1071
1072 NULLIFY (matrix_ks_kp_re, matrix_ks_kp_im)
1073 CALL dbcsr_allocate_matrix_set(matrix_ks_kp_re, nspin, nkp)
1074 CALL dbcsr_allocate_matrix_set(matrix_ks_kp_im, nspin, nkp)
1075
1076 DO ikp = 1, nkp
1077 DO ispin = 1, nspin
1078
1079 ALLOCATE (matrix_ks_kp_re(ispin, ikp)%matrix)
1080 ALLOCATE (matrix_ks_kp_im(ispin, ikp)%matrix)
1081
1082 CALL dbcsr_create(matrix_ks_kp_re(ispin, ikp)%matrix, &
1083 template=matrix_ks_transl(1, 1)%matrix, &
1084 matrix_type=dbcsr_type_symmetric)
1085 CALL dbcsr_create(matrix_ks_kp_im(ispin, ikp)%matrix, &
1086 template=matrix_ks_transl(1, 1)%matrix, &
1087 matrix_type=dbcsr_type_antisymmetric)
1088
1089 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_kp_re(ispin, ikp)%matrix, sab_nl)
1090 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_kp_im(ispin, ikp)%matrix, sab_nl)
1091
1092 CALL dbcsr_set(matrix_ks_kp_re(ispin, ikp)%matrix, 0.0_dp)
1093 CALL dbcsr_set(matrix_ks_kp_im(ispin, ikp)%matrix, 0.0_dp)
1094
1095 END DO
1096 END DO
1097
1098 CALL timestop(handle)
1099
1100 END SUBROUTINE allocate_matrix_ks_kp
1101
1102END MODULE rpa_gw_sigma_x
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:95
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::admm_mo_merge_ks_matrix
subroutine, public admm_mo_merge_ks_matrix(qs_env)
...
Definition admm_methods.F:766
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:599
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:351
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:631
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:525
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_get_diag
subroutine, public dbcsr_get_diag(matrix, diag)
Copies the diagonal elements from the given matrix into the given array.
Definition cp_dbcsr_contrib.F:544
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm, plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:232
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:129
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
hfx_energy_potential
Routines to calculate HFX energy and potential.
Definition hfx_energy_potential.F:15
hfx_energy_potential::integrate_four_center
subroutine, public integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin, nspins)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:150
hfx_exx
Routines to calculate EXX in RPA and energy correction methods.
Definition hfx_exx.F:16
hfx_exx::calc_exx_admm_xc_contributions
subroutine, public calc_exx_admm_xc_contributions(qs_env, matrix_prim, matrix_aux, x_data, exc, exc_aux_fit, calc_forces, use_virial)
Calculate the RI_RPAHF / EC_ENVHF ADMM XC contributions to the KS matrices and the respective energie...
Definition hfx_exx.F:629
hfx_exx::exx_pre_hfx
subroutine, public exx_pre_hfx(ext_hfx_section, x_data, reuse_hfx)
Prepare the external x_data for integration. Simply change the HFX fraction in case the qs_envx_data ...
Definition hfx_exx.F:735
hfx_exx::exx_post_hfx
subroutine, public exx_post_hfx(qs_env, x_data, reuse_hfx)
Revert back to the proper HFX fraction in case qs_envx_data is reused.
Definition hfx_exx.F:760
hfx_ri
RI-methods for HFX.
Definition hfx_ri.F:12
hfx_ri::hfx_ri_update_ks
subroutine, public hfx_ri_update_ks(qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction)
...
Definition hfx_ri.F:1041
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:906
input_constants::gw_print_exx
integer, parameter, public gw_print_exx
Definition input_constants.F:1146
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:915
input_constants::gw_read_exx
integer, parameter, public gw_read_exx
Definition input_constants.F:1146
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:593
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_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
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:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
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:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:1161
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:568
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:141
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
mo_window
Common selection and union operations for contiguous molecular-orbital windows.
Definition mo_window.F:11
mo_window::determine_mo_window
subroutine, public determine_mo_window(eigenvalues, n_mo, n_occ, cutoff_occ, cutoff_empty, window)
Selects one contiguous MO window from an ordered reference spectrum.
Definition mo_window.F:44
mp2_integrals
Routines to calculate and distribute 2c- and 3c- integrals for RI.
Definition mp2_integrals.F:14
mp2_integrals::compute_kpoints
subroutine, public compute_kpoints(qs_env, kpoints, unit_nr)
...
Definition mp2_integrals.F:1268
mp2_ri_2c
Framework for 2c-integrals for RI.
Definition mp2_ri_2c.F:14
mp2_ri_2c::trunc_coulomb_for_exchange
subroutine, public trunc_coulomb_for_exchange(qs_env, trunc_coulomb, rel_cutoff_trunc_coulomb_ri_x, cell_grid, do_bvk_cell)
...
Definition mp2_ri_2c.F:1601
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:544
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_build_kohn_sham_matrix
subroutine, public qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix, ext_xc_section)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:204
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
rpa_gw_kpoints_util
Routines treating GW and RPA calculations with kpoints.
Definition rpa_gw_kpoints_util.F:13
rpa_gw_kpoints_util::get_bandstruc_and_k_dependent_mos
subroutine, public get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
...
Definition rpa_gw_kpoints_util.F:1360
rpa_gw_sigma_x
Routines to calculate EXX within GW.
Definition rpa_gw_sigma_x.F:15
rpa_gw_sigma_x::compute_vec_sigma_x_minus_vxc_gw
subroutine, public compute_vec_sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, energy_xc_admm, t3, unit_nr)
...
Definition rpa_gw_sigma_x.F:116
rpa_gw
Routines for GW, continuous development [Jan Wilhelm].
Definition rpa_gw.F:14
rpa_gw::trafo_to_mo_and_kpoints
subroutine, public trafo_to_mo_and_kpoints(qs_env, mat_self_energy_ao_ao, vec_sigma, homo, gw_corr_lev_occ, gw_corr_lev_virt, ispin)
...
Definition rpa_gw.F:6259
rpa_gw::compute_minus_vxc_kpoints
subroutine, public compute_minus_vxc_kpoints(qs_env)
...
Definition rpa_gw.F:6134
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:761
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:91
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:188
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
mo_window::mo_window_type
Definition mo_window.F:21
mp2_types::mp2_type
Definition mp2_types.F:343
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62