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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 2000-2025 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 bse_util, ONLY: determine_cutoff_indices
20 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale_and_add_fm
21 USE cp_cfm_types, ONLY: cp_cfm_create,&
22 cp_cfm_get_info,&
23 cp_cfm_release,&
24 cp_cfm_type
25 USE cp_control_types, ONLY: dft_control_type
26 USE cp_dbcsr_api, ONLY: &
27 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_multiply, dbcsr_p_type, &
28 dbcsr_release, dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
29 dbcsr_type_symmetric
30 USE cp_dbcsr_contrib, ONLY: dbcsr_get_diag
31 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
32 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
33 copy_fm_to_dbcsr,&
34 dbcsr_allocate_matrix_set,&
35 dbcsr_deallocate_matrix_set
36 USE cp_files, ONLY: close_file,&
37 open_file
38 USE cp_fm_struct, ONLY: cp_fm_struct_type
39 USE cp_fm_types, ONLY: cp_fm_create,&
40 cp_fm_get_info,&
41 cp_fm_release,&
42 cp_fm_type
43 USE hfx_energy_potential, ONLY: integrate_four_center
44 USE hfx_exx, ONLY: calc_exx_admm_xc_contributions,&
45 exx_post_hfx,&
46 exx_pre_hfx
47 USE hfx_ri, ONLY: hfx_ri_update_ks
48 USE input_constants, ONLY: do_admm_basis_projection,&
49 do_admm_purify_none,&
50 gw_print_exx,&
51 gw_read_exx,&
52 xc_none
53 USE input_section_types, ONLY: section_vals_get,&
54 section_vals_get_subs_vals,&
55 section_vals_type,&
56 section_vals_val_get,&
57 section_vals_val_set
58 USE kinds, ONLY: dp
59 USE kpoint_methods, ONLY: rskp_transform
60 USE kpoint_types, ONLY: get_kpoint_info,&
61 kpoint_env_type,&
62 kpoint_type
63 USE machine, ONLY: m_walltime
64 USE mathconstants, ONLY: gaussi,&
65 z_one,&
66 z_zero
67 USE message_passing, ONLY: mp_para_env_type
68 USE mp2_integrals, ONLY: compute_kpoints
69 USE mp2_ri_2c, ONLY: trunc_coulomb_for_exchange
70 USE mp2_types, ONLY: mp2_type
71 USE parallel_gemm_api, ONLY: parallel_gemm
72 USE physcon, ONLY: evolt
73 USE qs_energy_types, ONLY: qs_energy_type
74 USE qs_environment_types, ONLY: get_qs_env,&
75 qs_environment_type
76 USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
77 USE qs_ks_types, ONLY: qs_ks_env_type
78 USE qs_mo_types, ONLY: get_mo_set,&
79 mo_set_type
80 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
81 USE qs_rho_types, ONLY: qs_rho_get,&
82 qs_rho_type
83 USE rpa_gw, ONLY: compute_minus_vxc_kpoints,&
84 trafo_to_mo_and_kpoints
85 USE rpa_gw_kpoints_util, ONLY: get_bandstruc_and_k_dependent_mos
86
87!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
88
89#include "./base/base_uses.f90"
90
91 IMPLICIT NONE
92
93 PRIVATE
94
95 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_gw_sigma_x'
96
97 PUBLIC :: compute_vec_sigma_x_minus_vxc_gw
98
99CONTAINS
100
101! **************************************************************************************************
102!> \brief ...
103!> \param qs_env ...
104!> \param mp2_env ...
105!> \param mos_mp2 ...
106!> \param energy_ex ...
107!> \param energy_xc_admm ...
108!> \param t3 ...
109!> \param unit_nr ...
110!> \par History
111!> 04.2015 created
112!> \author Jan Wilhelm
113! **************************************************************************************************
114 SUBROUTINE compute_vec_sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, energy_xc_admm, t3, unit_nr)
115 TYPE(qs_environment_type), POINTER :: qs_env
116 TYPE(mp2_type) :: mp2_env
117 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos_mp2
118 REAL(kind=dp), INTENT(OUT) :: energy_ex, energy_xc_admm(2), t3
119 INTEGER, INTENT(IN) :: unit_nr
120
121 CHARACTER(len=*), PARAMETER :: routinen = 'compute_vec_Sigma_x_minus_vxc_gw'
122
123 CHARACTER(4) :: occ_virt
124 CHARACTER(LEN=40) :: line
125 INTEGER :: dimen, gw_corr_lev_occ, gw_corr_lev_tot, gw_corr_lev_virt, handle, homo, &
126 homo_reduced_bse, homo_startindex_bse, i_img, ikp, irep, ispin, iunit, max_corr_lev_occ, &
127 max_corr_lev_virt, myfun, myfun_aux, myfun_prim, n_level_gw, n_level_gw_ref, n_rep_hf, &
128 nkp, nkp_sigma, nmo, nspins, print_exx, virtual_reduced_bse, virtual_startindex_bse
129 LOGICAL :: calc_ints, charge_constrain_tmp, do_admm_rpa, do_hfx, do_kpoints_cubic_rpa, &
130 do_kpoints_from_gamma, do_ri_sigma_x, really_read_line
131 REAL(kind=dp) :: e_gap_gw, e_homo_gw, e_lumo_gw, eh1, ehfx, eigval_dft, eigval_hf_at_dft, &
132 energy_exc, energy_exc1, energy_exc1_aux_fit, energy_exc_aux_fit, energy_total, &
133 exx_minus_vxc, hfx_fraction, min_direct_hf_at_dft_gap, t1, t2, tmp
134 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: matrix_tmp_2_diag
135 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenval_kp_hf_at_dft, vec_sigma_x
136 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp, vec_sigma_x_minus_vxc_gw, &
137 vec_sigma_x_minus_vxc_gw_im
138 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
139 TYPE(admm_type), POINTER :: admm_env
140 TYPE(cp_fm_type), POINTER :: mo_coeff
141 TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mat_exchange_for_kp_from_gamma
142 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_aux_fit, &
143 matrix_ks_aux_fit_hfx, rho_ao, &
144 rho_ao_aux_fit
145 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_2d, matrix_ks_kp_im, &
146 matrix_ks_kp_re, matrix_ks_transl, matrix_sigma_x_minus_vxc, matrix_sigma_x_minus_vxc_im, &
147 rho_ao_2d
148 TYPE(dbcsr_type) :: matrix_tmp, matrix_tmp_2, mo_coeff_b
149 TYPE(dft_control_type), POINTER :: dft_control
150 TYPE(kpoint_type), POINTER :: kpoints, kpoints_sigma
151 TYPE(mp_para_env_type), POINTER :: para_env
152 TYPE(qs_energy_type), POINTER :: energy
153 TYPE(qs_ks_env_type), POINTER :: ks_env
154 TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit
155 TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section, &
156 xc_section_admm_aux, &
157 xc_section_admm_prim
158
159 NULLIFY (admm_env, matrix_ks, matrix_ks_aux_fit, rho_ao, matrix_sigma_x_minus_vxc, input, &
160 xc_section, xc_section_admm_aux, xc_section_admm_prim, hfx_sections, rho, &
161 dft_control, para_env, ks_env, mo_coeff, matrix_sigma_x_minus_vxc_im, matrix_ks_aux_fit_hfx, &
162 rho_aux_fit, rho_ao_aux_fit)
163
164 CALL timeset(routinen, handle)
165
166 t1 = m_walltime()
167
168 do_admm_rpa = mp2_env%ri_rpa%do_admm
169 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
170 do_kpoints_cubic_rpa = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
171 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
172 print_exx = mp2_env%ri_g0w0%print_exx
173
174 IF (do_kpoints_cubic_rpa) THEN
175 cpassert(do_ri_sigma_x)
176 END IF
177
178 IF (do_kpoints_cubic_rpa) THEN
179
180 CALL get_qs_env(qs_env, &
181 admm_env=admm_env, &
182 matrix_ks_kp=matrix_ks_transl, &
183 rho=rho, &
184 input=input, &
185 dft_control=dft_control, &
186 para_env=para_env, &
187 kpoints=kpoints, &
188 ks_env=ks_env, &
189 energy=energy)
190 nkp = kpoints%nkp
191
192 ELSE
193
194 CALL get_qs_env(qs_env, &
195 admm_env=admm_env, &
196 matrix_ks=matrix_ks, &
197 rho=rho, &
198 input=input, &
199 dft_control=dft_control, &
200 para_env=para_env, &
201 ks_env=ks_env, &
202 energy=energy)
203 nkp = 1
204 CALL qs_rho_get(rho, rho_ao=rho_ao)
205
206 IF (do_admm_rpa) THEN
207 CALL get_admm_env(admm_env, matrix_ks_aux_fit=matrix_ks_aux_fit, rho_aux_fit=rho_aux_fit, &
208 matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
209 CALL qs_rho_get(rho_aux_fit, rho_ao=rho_ao_aux_fit)
210
211 ! RPA/GW with ADMM for EXX or the exchange self-energy only implemented for
212 ! ADMM_PURIFICATION_METHOD NONE
213 ! METHOD BASIS_PROJECTION
214 ! in the admm section
215 cpassert(admm_env%purification_method == do_admm_purify_none)
216 cpassert(dft_control%admm_control%method == do_admm_basis_projection)
217 END IF
218 END IF
219
220 nspins = dft_control%nspins
221
222 ! safe ks matrix for later: we will transform matrix_ks
223 ! to T-cell index and then to k-points for band structure calculation
224 IF (do_kpoints_from_gamma) THEN
225 ! not yet there: open shell
226 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_ks(nspins))
227 DO ispin = 1, nspins
228 NULLIFY (qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix)
229 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix)
230 CALL dbcsr_create(qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix, &
231 template=matrix_ks(ispin)%matrix)
232 CALL dbcsr_desymmetrize(matrix_ks(ispin)%matrix, &
233 qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix)
234
235 END DO
236 END IF
237
238 IF (do_kpoints_cubic_rpa) THEN
239
240 CALL allocate_matrix_ks_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
241 CALL transform_matrix_ks_to_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
242
243 DO ispin = 1, nspins
244 DO i_img = 1, SIZE(matrix_ks_transl, 2)
245 CALL dbcsr_set(matrix_ks_transl(ispin, i_img)%matrix, 0.0_dp)
246 END DO
247 END DO
248
249 END IF
250
251 ! initialize matrix_sigma_x_minus_vxc
252 NULLIFY (matrix_sigma_x_minus_vxc)
253 CALL dbcsr_allocate_matrix_set(matrix_sigma_x_minus_vxc, nspins, nkp)
254 IF (do_kpoints_cubic_rpa) THEN
255 NULLIFY (matrix_sigma_x_minus_vxc_im)
256 CALL dbcsr_allocate_matrix_set(matrix_sigma_x_minus_vxc_im, nspins, nkp)
257 END IF
258
259 DO ispin = 1, nspins
260 DO ikp = 1, nkp
261
262 IF (do_kpoints_cubic_rpa) THEN
263
264 ALLOCATE (matrix_sigma_x_minus_vxc(ispin, ikp)%matrix)
265 CALL dbcsr_create(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, &
266 template=matrix_ks_kp_re(1, 1)%matrix, &
267 matrix_type=dbcsr_type_symmetric)
268
269 CALL dbcsr_copy(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, matrix_ks_kp_re(ispin, ikp)%matrix)
270 CALL dbcsr_set(matrix_ks_kp_re(ispin, ikp)%matrix, 0.0_dp)
271
272 ALLOCATE (matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix)
273 CALL dbcsr_create(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, &
274 template=matrix_ks_kp_im(1, 1)%matrix, &
275 matrix_type=dbcsr_type_antisymmetric)
276
277 CALL dbcsr_copy(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, matrix_ks_kp_im(ispin, ikp)%matrix)
278 CALL dbcsr_set(matrix_ks_kp_im(ispin, ikp)%matrix, 0.0_dp)
279
280 ELSE
281
282 ALLOCATE (matrix_sigma_x_minus_vxc(ispin, ikp)%matrix)
283 CALL dbcsr_create(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, &
284 template=matrix_ks(1)%matrix)
285
286 CALL dbcsr_copy(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, matrix_ks(ispin)%matrix)
287 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
288
289 END IF
290
291 END DO
292 END DO
293
294 ! set DFT functional to none and hfx_fraction to zero
295 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
296 CALL section_vals_get(hfx_sections, explicit=do_hfx)
297
298 IF (do_hfx) THEN
299 hfx_fraction = qs_env%x_data(1, 1)%general_parameter%fraction
300 qs_env%x_data(:, :)%general_parameter%fraction = 0.0_dp
301 END IF
302 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
303 CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
304 i_val=myfun)
305 CALL section_vals_val_set(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
306 i_val=xc_none)
307
308 ! in ADMM, also set the XC functional for ADMM correction to none
309 ! do not do this if we do ADMM for Sigma_x
310 IF (dft_control%do_admm) THEN
311 xc_section_admm_aux => section_vals_get_subs_vals(admm_env%xc_section_aux, &
312 "XC_FUNCTIONAL")
313 CALL section_vals_val_get(xc_section_admm_aux, "_SECTION_PARAMETERS_", &
314 i_val=myfun_aux)
315 CALL section_vals_val_set(xc_section_admm_aux, "_SECTION_PARAMETERS_", &
316 i_val=xc_none)
317
318 ! the same for the primary basis
319 xc_section_admm_prim => section_vals_get_subs_vals(admm_env%xc_section_primary, &
320 "XC_FUNCTIONAL")
321 CALL section_vals_val_get(xc_section_admm_prim, "_SECTION_PARAMETERS_", &
322 i_val=myfun_prim)
323 CALL section_vals_val_set(xc_section_admm_prim, "_SECTION_PARAMETERS_", &
324 i_val=xc_none)
325
326 ! for ADMMQ/S, set the charge_constrain to false (otherwise wrong results)
327 charge_constrain_tmp = .false.
328 IF (admm_env%charge_constrain) THEN
329 admm_env%charge_constrain = .false.
330 charge_constrain_tmp = .true.
331 END IF
332
333 END IF
334
335 ! if we do ADMM for Sigma_x, we write the ADMM correction into matrix_ks_aux_fit
336 ! and therefore we should set it to zero
337 IF (do_admm_rpa) THEN
338 DO ispin = 1, nspins
339 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
340 END DO
341 END IF
342
343 IF (.NOT. mp2_env%ri_g0w0%update_xc_energy) THEN
344 energy_total = energy%total
345 energy_exc = energy%exc
346 energy_exc1 = energy%exc1
347 energy_exc_aux_fit = energy%ex
348 energy_exc1_aux_fit = energy%exc_aux_fit
349 energy_ex = energy%exc1_aux_fit
350 END IF
351
352 ! Remove the Exchange-correlation energy contributions from the total energy
353 energy%total = energy%total - (energy%exc + energy%exc1 + energy%ex + &
354 energy%exc_aux_fit + energy%exc1_aux_fit)
355
356 ! calculate KS-matrix without XC and without HF
357 CALL qs_ks_build_kohn_sham_matrix(qs_env=qs_env, calculate_forces=.false., &
358 just_energy=.false.)
359
360 IF (.NOT. mp2_env%ri_g0w0%update_xc_energy) THEN
361 energy%exc = energy_exc
362 energy%exc1 = energy_exc1
363 energy%exc_aux_fit = energy_ex
364 energy%exc1_aux_fit = energy_exc_aux_fit
365 energy%ex = energy_exc1_aux_fit
366 energy%total = energy_total
367 END IF
368
369 ! set the DFT functional and HF fraction back
370 CALL section_vals_val_set(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
371 i_val=myfun)
372 IF (do_hfx) THEN
373 qs_env%x_data(:, :)%general_parameter%fraction = hfx_fraction
374 END IF
375
376 IF (dft_control%do_admm) THEN
377 xc_section_admm_aux => section_vals_get_subs_vals(admm_env%xc_section_aux, &
378 "XC_FUNCTIONAL")
379 xc_section_admm_prim => section_vals_get_subs_vals(admm_env%xc_section_primary, &
380 "XC_FUNCTIONAL")
381
382 CALL section_vals_val_set(xc_section_admm_aux, "_SECTION_PARAMETERS_", &
383 i_val=myfun_aux)
384 CALL section_vals_val_set(xc_section_admm_prim, "_SECTION_PARAMETERS_", &
385 i_val=myfun_prim)
386 IF (charge_constrain_tmp) THEN
387 admm_env%charge_constrain = .true.
388 END IF
389 END IF
390
391 IF (do_kpoints_cubic_rpa) THEN
392 CALL transform_matrix_ks_to_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
393 END IF
394
395 ! remove the single-particle part (kin. En + Hartree pot) and change the sign
396 DO ispin = 1, nspins
397 IF (do_kpoints_cubic_rpa) THEN
398 DO ikp = 1, nkp
399 CALL dbcsr_add(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, matrix_ks_kp_re(ispin, ikp)%matrix, -1.0_dp, 1.0_dp)
400 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)
401 END DO
402 ELSE
403 CALL dbcsr_add(matrix_sigma_x_minus_vxc(ispin, 1)%matrix, matrix_ks(ispin)%matrix, -1.0_dp, 1.0_dp)
404 END IF
405 END DO
406
407 IF (do_kpoints_cubic_rpa) THEN
408
409 CALL transform_sigma_x_minus_vxc_to_mo_basis(kpoints, matrix_sigma_x_minus_vxc, &
410 matrix_sigma_x_minus_vxc_im, &
411 vec_sigma_x_minus_vxc_gw, &
412 vec_sigma_x_minus_vxc_gw_im, &
413 para_env, nmo, mp2_env)
414
415 ELSE
416
417 DO ispin = 1, nspins
418 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
419 IF (do_admm_rpa) THEN
420 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
421 END IF
422 END DO
423
424 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
425
426 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
427
428 ! in most cases, we calculate the exchange self-energy here. But if we do only RI for
429 ! the exchange self-energy, we do not calculate exchange here
430 ehfx = 0.0_dp
431 IF (.NOT. do_ri_sigma_x) THEN
432
433 CALL exx_pre_hfx(hfx_sections, qs_env%mp2_env%ri_rpa%x_data, qs_env%mp2_env%ri_rpa%reuse_hfx)
434 calc_ints = .NOT. qs_env%mp2_env%ri_rpa%reuse_hfx
435
436 ! add here HFX (=Sigma_exchange) to matrix_sigma_x_minus_vxc
437 DO irep = 1, n_rep_hf
438 IF (do_admm_rpa) THEN
439 matrix_ks_2d(1:nspins, 1:1) => matrix_ks_aux_fit(1:nspins)
440 rho_ao_2d(1:nspins, 1:1) => rho_ao_aux_fit(1:nspins)
441 ELSE
442 matrix_ks_2d(1:nspins, 1:1) => matrix_ks(1:nspins)
443 rho_ao_2d(1:nspins, 1:1) => rho_ao(1:nspins)
444 END IF
445
446 IF (qs_env%mp2_env%ri_rpa%x_data(irep, 1)%do_hfx_ri) THEN
447 CALL hfx_ri_update_ks(qs_env, qs_env%mp2_env%ri_rpa%x_data(irep, 1)%ri_data, matrix_ks_2d, ehfx, &
448 rho_ao=rho_ao_2d, geometry_did_change=calc_ints, nspins=nspins, &
449 hf_fraction=qs_env%mp2_env%ri_rpa%x_data(irep, 1)%general_parameter%fraction)
450
451 IF (do_admm_rpa) THEN
452 !for ADMMS, we need the exchange matrix k(d) for both spins
453 DO ispin = 1, nspins
454 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_2d(ispin, 1)%matrix, &
455 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
456 END DO
457 END IF
458 ELSE
459 CALL integrate_four_center(qs_env, qs_env%mp2_env%ri_rpa%x_data, matrix_ks_2d, eh1, &
460 rho_ao_2d, hfx_sections, &
461 para_env, calc_ints, irep, .true., &
462 ispin=1)
463 ehfx = ehfx + eh1
464 END IF
465 END DO
466
467 !ADMM XC correction
468 IF (do_admm_rpa) THEN
469 CALL calc_exx_admm_xc_contributions(qs_env=qs_env, &
470 matrix_prim=matrix_ks, &
471 matrix_aux=matrix_ks_aux_fit, &
472 x_data=qs_env%mp2_env%ri_rpa%x_data, &
473 exc=energy_xc_admm(1), &
474 exc_aux_fit=energy_xc_admm(2), &
475 calc_forces=.false., &
476 use_virial=.false.)
477 END IF
478
479 IF (do_kpoints_from_gamma .AND. print_exx == gw_print_exx) THEN
480 ALLOCATE (mat_exchange_for_kp_from_gamma(1))
481
482 DO ispin = 1, 1
483 NULLIFY (mat_exchange_for_kp_from_gamma(ispin)%matrix)
484 ALLOCATE (mat_exchange_for_kp_from_gamma(ispin)%matrix)
485 CALL dbcsr_create(mat_exchange_for_kp_from_gamma(ispin)%matrix, template=matrix_ks(ispin)%matrix)
486 CALL dbcsr_desymmetrize(matrix_ks(ispin)%matrix, mat_exchange_for_kp_from_gamma(ispin)%matrix)
487 END DO
488
489 END IF
490
491 CALL exx_post_hfx(qs_env, qs_env%mp2_env%ri_rpa%x_data, qs_env%mp2_env%ri_rpa%reuse_hfx)
492 END IF
493
494 energy_ex = ehfx
495
496 ! transform Fock-Matrix (calculated in integrate_four_center, written in matrix_ks_aux_fit in case
497 ! of ADMM) from ADMM basis to primary basis
498 IF (do_admm_rpa) THEN
499 CALL admm_mo_merge_ks_matrix(qs_env)
500 END IF
501
502 DO ispin = 1, nspins
503 CALL dbcsr_add(matrix_sigma_x_minus_vxc(ispin, 1)%matrix, matrix_ks(ispin)%matrix, 1.0_dp, 1.0_dp)
504 END DO
505
506 ! safe matrix_sigma_x_minus_vxc for later: for example, we will transform matrix_sigma_x_minus_vxc
507 ! to T-cell index and then to k-points for band structure calculation
508 IF (do_kpoints_from_gamma) THEN
509 ! not yet there: open shell
510 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(nspins))
511 DO ispin = 1, nspins
512 NULLIFY (qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix)
513 ALLOCATE (qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix)
514 CALL dbcsr_create(qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix, &
515 template=matrix_ks(ispin)%matrix)
516
517 CALL dbcsr_desymmetrize(matrix_sigma_x_minus_vxc(ispin, 1)%matrix, &
518 qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix)
519
520 END DO
521 END IF
522
523 CALL dbcsr_desymmetrize(matrix_ks(1)%matrix, mo_coeff_b)
524 CALL dbcsr_set(mo_coeff_b, 0.0_dp)
525
526 ! Transform matrix_sigma_x_minus_vxc to MO basis
527 DO ispin = 1, nspins
528
529 CALL get_mo_set(mo_set=mos_mp2(ispin), &
530 mo_coeff=mo_coeff, &
531 eigenvalues=mo_eigenvalues, &
532 nmo=nmo, &
533 homo=homo, &
534 nao=dimen)
535
536 IF (ispin == 1) THEN
537
538 ALLOCATE (vec_sigma_x_minus_vxc_gw(nmo, nspins, nkp))
539 vec_sigma_x_minus_vxc_gw = 0.0_dp
540
541 ALLOCATE (matrix_tmp_2_diag(dimen))
542 END IF
543
544 CALL dbcsr_set(mo_coeff_b, 0.0_dp)
545 CALL copy_fm_to_dbcsr(mo_coeff, mo_coeff_b, keep_sparsity=.false.)
546
547 ! initialize matrix_tmp and matrix_tmp2
548 IF (ispin == 1) THEN
549 CALL dbcsr_create(matrix_tmp, template=mo_coeff_b)
550 CALL dbcsr_copy(matrix_tmp, mo_coeff_b)
551 CALL dbcsr_set(matrix_tmp, 0.0_dp)
552
553 CALL dbcsr_create(matrix_tmp_2, template=mo_coeff_b)
554 CALL dbcsr_copy(matrix_tmp_2, mo_coeff_b)
555 CALL dbcsr_set(matrix_tmp_2, 0.0_dp)
556 END IF
557
558 gw_corr_lev_occ = mp2_env%ri_g0w0%corr_mos_occ
559 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_virt
560
561 ! If SVD is used to invert overlap matrix (for CHOLESKY OFF), some MOs are removed
562 ! Therefore, setting the number of gw_corr_lev_virt simply to dimen - homo leads to index problems
563 ! Instead, we take into account the removed MOs
564 max_corr_lev_occ = homo
565 max_corr_lev_virt = nmo - homo
566
567 ! If BSE is invoked, manipulate corrected MO number
568 IF (mp2_env%bse%do_bse) THEN
569 ! Logic: If cutoff is negative, all MOs are included in BSE, i.e. we need to correct them all
570 ! If cutoff is positive, we can reduce the number of MOs to be corrected and force gw_corr_lev_...
571 ! to a sufficiently large number by setting it to -2 and read indices afterwards
572 ! Handling for occupied levels
573 IF (mp2_env%bse%bse_cutoff_occ < 0) THEN
574 gw_corr_lev_occ = -1
575 ELSE
576 IF (gw_corr_lev_occ > 0) THEN
577 gw_corr_lev_occ = -2
578 END IF
579 END IF
580 ! Handling for virtual levels
581 IF (mp2_env%bse%bse_cutoff_empty < 0) THEN
582 gw_corr_lev_virt = -1
583 ELSE
584 IF (gw_corr_lev_virt > 0) THEN
585 gw_corr_lev_virt = -2
586 END IF
587 END IF
588
589 ! Obtain indices from DFT if gw_corr... are set to -2
590 CALL determine_cutoff_indices(mo_eigenvalues, &
591 homo, max_corr_lev_virt, &
592 homo_reduced_bse, virtual_reduced_bse, &
593 homo_startindex_bse, virtual_startindex_bse, &
594 mp2_env)
595 IF (gw_corr_lev_occ == -2) THEN
596 cpwarn("BSE cutoff overwrites user input for CORR_MOS_OCC")
597 gw_corr_lev_occ = homo_reduced_bse
598 END IF
599 IF (gw_corr_lev_virt == -2) THEN
600 cpwarn("BSE cutoff overwrites user input for CORR_MOS_VIRT")
601 gw_corr_lev_virt = virtual_reduced_bse
602 END IF
603 END IF
604
605 ! if requested number of occ/virt levels for correction either exceed the number of
606 ! occ/virt levels or the requested number is negative, default to correct all
607 ! occ/virt level energies
608 IF (gw_corr_lev_occ > homo .OR. gw_corr_lev_occ < 0) gw_corr_lev_occ = max_corr_lev_occ
609 IF (gw_corr_lev_virt > max_corr_lev_virt .OR. gw_corr_lev_virt < 0) gw_corr_lev_virt = max_corr_lev_virt
610 IF (ispin == 1) THEN
611 mp2_env%ri_g0w0%corr_mos_occ = gw_corr_lev_occ
612 mp2_env%ri_g0w0%corr_mos_virt = gw_corr_lev_virt
613 ELSE IF (ispin == 2) THEN
614 ! ensure that the total number of corrected MOs is the same for alpha and beta, important
615 ! for parallelization
616 IF (mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt /= &
617 gw_corr_lev_occ + gw_corr_lev_virt) THEN
618 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt - gw_corr_lev_occ
619 END IF
620 mp2_env%ri_g0w0%corr_mos_occ_beta = gw_corr_lev_occ
621 mp2_env%ri_g0w0%corr_mos_virt_beta = gw_corr_lev_virt
622
623 END IF
624
625 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_sigma_x_minus_vxc(ispin, 1)%matrix, &
626 mo_coeff_b, 0.0_dp, matrix_tmp, first_column=homo + 1 - gw_corr_lev_occ, &
627 last_column=homo + gw_corr_lev_virt)
628
629 CALL dbcsr_multiply('T', 'N', 1.0_dp, mo_coeff_b, &
630 matrix_tmp, 0.0_dp, matrix_tmp_2, first_row=homo + 1 - gw_corr_lev_occ, &
631 last_row=homo + gw_corr_lev_virt)
632
633 CALL dbcsr_get_diag(matrix_tmp_2, matrix_tmp_2_diag)
634 vec_sigma_x_minus_vxc_gw(1:nmo, ispin, 1) = matrix_tmp_2_diag(1:nmo)
635
636 CALL dbcsr_set(matrix_tmp, 0.0_dp)
637 CALL dbcsr_set(matrix_tmp_2, 0.0_dp)
638
639 END DO
640
641 CALL para_env%sum(vec_sigma_x_minus_vxc_gw)
642
643 END IF
644
645 CALL dbcsr_release(mo_coeff_b)
646 CALL dbcsr_release(matrix_tmp)
647 CALL dbcsr_release(matrix_tmp_2)
648 IF (do_kpoints_cubic_rpa) THEN
649 CALL dbcsr_deallocate_matrix_set(matrix_ks_kp_re)
650 CALL dbcsr_deallocate_matrix_set(matrix_ks_kp_im)
651 END IF
652
653 DO ispin = 1, nspins
654 DO ikp = 1, nkp
655 CALL dbcsr_release_p(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix)
656 IF (do_kpoints_cubic_rpa) THEN
657 CALL dbcsr_release_p(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix)
658 END IF
659 END DO
660 END DO
661
662 ALLOCATE (mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(nmo, nspins, nkp))
663
664 IF (print_exx == gw_print_exx) THEN
665
666 IF (do_kpoints_from_gamma) THEN
667
668 gw_corr_lev_tot = gw_corr_lev_occ + gw_corr_lev_virt
669
670 CALL get_qs_env(qs_env=qs_env, &
671 kpoints=kpoints)
672
673 CALL trunc_coulomb_for_exchange(qs_env)
674
675 CALL compute_kpoints(qs_env, kpoints, unit_nr)
676
677 ALLOCATE (eigenval_kp(nmo, 1, nspins))
678
679 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
680
681 CALL compute_minus_vxc_kpoints(qs_env)
682
683 nkp_sigma = SIZE(eigenval_kp, 2)
684
685 ALLOCATE (vec_sigma_x(nmo, nkp_sigma))
686 vec_sigma_x(:, :) = 0.0_dp
687
688 CALL trafo_to_mo_and_kpoints(qs_env, &
689 mat_exchange_for_kp_from_gamma(1)%matrix, &
690 vec_sigma_x(homo - gw_corr_lev_occ + 1:homo + gw_corr_lev_virt, :), &
691 homo, gw_corr_lev_occ, gw_corr_lev_virt, 1)
692
693 CALL dbcsr_release(mat_exchange_for_kp_from_gamma(1)%matrix)
694 DEALLOCATE (mat_exchange_for_kp_from_gamma(1)%matrix)
695 DEALLOCATE (mat_exchange_for_kp_from_gamma)
696
697 DEALLOCATE (vec_sigma_x_minus_vxc_gw)
698
699 ALLOCATE (vec_sigma_x_minus_vxc_gw(nmo, nspins, nkp_sigma))
700
701 vec_sigma_x_minus_vxc_gw(:, 1, :) = vec_sigma_x(:, :) + &
702 qs_env%mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1, :)
703
704 kpoints_sigma => qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma
705
706 ELSE
707
708 nkp_sigma = 1
709
710 END IF
711
712 IF (unit_nr > 0) THEN
713
714 ALLOCATE (eigenval_kp_hf_at_dft(nmo, nkp_sigma))
715 eigenval_kp_hf_at_dft(:, :) = eigenval_kp(:, :, 1) + vec_sigma_x_minus_vxc_gw(:, 1, :)
716
717 min_direct_hf_at_dft_gap = 100.0_dp
718
719 WRITE (unit_nr, '(T3,A)') ''
720 WRITE (unit_nr, '(T3,A)') 'Exchange energies'
721 WRITE (unit_nr, '(T3,A)') '-----------------'
722 WRITE (unit_nr, '(T3,A)') ''
723 WRITE (unit_nr, '(T6,2A)') 'MO e_n^DFT Sigma_x-vxc e_n^HF@DFT'
724 DO ikp = 1, nkp_sigma
725 IF (nkp_sigma > 1) THEN
726 WRITE (unit_nr, '(T3,A)') ''
727 WRITE (unit_nr, '(T3,A7,I3,A3,I3,A8,3F7.3,A12,3F7.3)') 'Kpoint ', ikp, ' /', nkp_sigma, &
728 ' xkp =', kpoints_sigma%xkp(1, ikp), kpoints_sigma%xkp(2, ikp), &
729 kpoints_sigma%xkp(3, ikp), ' and xkp =', -kpoints_sigma%xkp(1, ikp), &
730 -kpoints_sigma%xkp(2, ikp), -kpoints_sigma%xkp(3, ikp)
731 WRITE (unit_nr, '(T3,A)') ''
732 END IF
733 DO n_level_gw = 1, gw_corr_lev_occ + gw_corr_lev_virt
734
735 n_level_gw_ref = n_level_gw + homo - gw_corr_lev_occ
736 IF (n_level_gw <= gw_corr_lev_occ) THEN
737 occ_virt = 'occ'
738 ELSE
739 occ_virt = 'vir'
740 END IF
741
742 eigval_dft = eigenval_kp(n_level_gw_ref, ikp, 1)*evolt
743 exx_minus_vxc = real(vec_sigma_x_minus_vxc_gw(n_level_gw_ref, 1, ikp)*evolt, kind=dp)
744 eigval_hf_at_dft = eigenval_kp_hf_at_dft(n_level_gw_ref, ikp)*evolt
745
746 WRITE (unit_nr, '(T4,I4,3A,3F21.3,3F21.3,3F21.3)') &
747 n_level_gw_ref, ' ( ', occ_virt, ') ', eigval_dft, exx_minus_vxc, eigval_hf_at_dft
748
749 END DO
750 e_homo_gw = maxval(eigenval_kp_hf_at_dft(homo - gw_corr_lev_occ + 1:homo, ikp))
751 e_lumo_gw = minval(eigenval_kp_hf_at_dft(homo + 1:homo + gw_corr_lev_virt, ikp))
752 e_gap_gw = e_lumo_gw - e_homo_gw
753 IF (e_gap_gw < min_direct_hf_at_dft_gap) min_direct_hf_at_dft_gap = e_gap_gw
754 WRITE (unit_nr, '(T3,A)') ''
755 WRITE (unit_nr, '(T3,A,F53.2)') 'HF@DFT HOMO-LUMO gap (eV)', e_gap_gw*evolt
756 WRITE (unit_nr, '(T3,A)') ''
757 END DO
758
759 WRITE (unit_nr, '(T3,A)') ''
760 WRITE (unit_nr, '(T3,A)') ''
761 WRITE (unit_nr, '(T3,A,F63.3)') 'HF@DFT direct bandgap (eV)', min_direct_hf_at_dft_gap*evolt
762
763 WRITE (unit_nr, '(T3,A)') ''
764 WRITE (unit_nr, '(T3,A)') 'End of exchange energies'
765 WRITE (unit_nr, '(T3,A)') '------------------------'
766 WRITE (unit_nr, '(T3,A)') ''
767
768 cpabort('Stop after printing exchange energies.')
769
770 ELSE
771 CALL para_env%sync()
772 END IF
773
774 END IF
775
776 IF (print_exx == gw_read_exx) THEN
777
778 CALL open_file(unit_number=iunit, file_name="exx.out")
779
780 really_read_line = .false.
781
782 DO WHILE (.true.)
783
784 READ (iunit, '(A)') line
785
786 IF (line == " End of exchange energies ") EXIT
787
788 IF (really_read_line) THEN
789
790 READ (line(1:7), *) n_level_gw_ref
791 READ (line(17:40), *) tmp
792
793 DO ikp = 1, SIZE(vec_sigma_x_minus_vxc_gw, 3)
794 vec_sigma_x_minus_vxc_gw(n_level_gw_ref, 1, ikp) = tmp/evolt
795 END DO
796
797 END IF
798
799 IF (line == " MO Sigma_x-vxc ") really_read_line = .true.
800
801 END DO
802
803 CALL close_file(iunit)
804
805 END IF
806
807 ! store vec_Sigma_x_minus_vxc_gw in the mp2_environment
808 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, :, :) = vec_sigma_x_minus_vxc_gw(:, :, :)
809
810 ! clean up
811 DEALLOCATE (matrix_sigma_x_minus_vxc, vec_sigma_x_minus_vxc_gw)
812 IF (do_kpoints_cubic_rpa) THEN
813 DEALLOCATE (matrix_sigma_x_minus_vxc_im)
814 END IF
815
816 t2 = m_walltime()
817
818 t3 = t2 - t1
819
820 CALL timestop(handle)
821
822 END SUBROUTINE compute_vec_sigma_x_minus_vxc_gw
823
824! **************************************************************************************************
825!> \brief ...
826!> \param kpoints ...
827!> \param matrix_sigma_x_minus_vxc ...
828!> \param matrix_sigma_x_minus_vxc_im ...
829!> \param vec_Sigma_x_minus_vxc_gw ...
830!> \param vec_Sigma_x_minus_vxc_gw_im ...
831!> \param para_env ...
832!> \param nmo ...
833!> \param mp2_env ...
834! **************************************************************************************************
835 SUBROUTINE transform_sigma_x_minus_vxc_to_mo_basis(kpoints, matrix_sigma_x_minus_vxc, &
836 matrix_sigma_x_minus_vxc_im, vec_Sigma_x_minus_vxc_gw, &
837 vec_Sigma_x_minus_vxc_gw_im, para_env, nmo, mp2_env)
838
839 TYPE(kpoint_type), POINTER :: kpoints
840 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_sigma_x_minus_vxc, &
841 matrix_sigma_x_minus_vxc_im
842 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: vec_sigma_x_minus_vxc_gw, &
843 vec_sigma_x_minus_vxc_gw_im
844 TYPE(mp_para_env_type), INTENT(IN) :: para_env
845 INTEGER :: nmo
846 TYPE(mp2_type) :: mp2_env
847
848 CHARACTER(LEN=*), PARAMETER :: routinen = 'transform_sigma_x_minus_vxc_to_MO_basis'
849
850 INTEGER :: dimen, gw_corr_lev_occ, gw_corr_lev_virt, handle, homo, i_global, iib, ikp, &
851 ispin, j_global, jjb, max_corr_lev_occ, max_corr_lev_virt, ncol_local, nkp, nrow_local, &
852 nspins
853 INTEGER, DIMENSION(2) :: kp_range
854 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
855 REAL(kind=dp) :: imval, reval
856 TYPE(cp_cfm_type) :: cfm_mos, cfm_sigma_x_minus_vxc, &
857 cfm_sigma_x_minus_vxc_mo_basis, cfm_tmp
858 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
859 TYPE(cp_fm_type) :: fwork_im, fwork_re
860 TYPE(kpoint_env_type), POINTER :: kp
861 TYPE(mo_set_type), POINTER :: mo_set, mo_set_im, mo_set_re
862
863 CALL timeset(routinen, handle)
864
865 mo_set => kpoints%kp_env(1)%kpoint_env%mos(1, 1)
866 CALL get_mo_set(mo_set, nmo=nmo)
867
868 nspins = SIZE(matrix_sigma_x_minus_vxc, 1)
869 CALL get_kpoint_info(kpoints, nkp=nkp, kp_range=kp_range)
870
871 ! if this CPASSERT is wrong, please make sure that the kpoint group size PARALLEL_GROUP_SIZE
872 ! in the kpoint environment &DFT &KPOINTS is -1
873 cpassert(kp_range(1) == 1 .AND. kp_range(2) == nkp)
874
875 ALLOCATE (vec_sigma_x_minus_vxc_gw(nmo, nspins, nkp))
876 vec_sigma_x_minus_vxc_gw = 0.0_dp
877
878 ALLOCATE (vec_sigma_x_minus_vxc_gw_im(nmo, nspins, nkp))
879 vec_sigma_x_minus_vxc_gw_im = 0.0_dp
880
881 CALL cp_fm_get_info(mo_set%mo_coeff, matrix_struct=matrix_struct)
882 CALL cp_fm_create(fwork_re, matrix_struct)
883 CALL cp_fm_create(fwork_im, matrix_struct)
884 CALL cp_cfm_create(cfm_mos, matrix_struct)
885 CALL cp_cfm_create(cfm_sigma_x_minus_vxc, matrix_struct)
886 CALL cp_cfm_create(cfm_sigma_x_minus_vxc_mo_basis, matrix_struct)
887 CALL cp_cfm_create(cfm_tmp, matrix_struct)
888
889 CALL cp_cfm_get_info(matrix=cfm_sigma_x_minus_vxc_mo_basis, &
890 nrow_local=nrow_local, &
891 ncol_local=ncol_local, &
892 row_indices=row_indices, &
893 col_indices=col_indices)
894
895 ! Transform matrix_sigma_x_minus_vxc to MO basis
896 DO ikp = 1, nkp
897
898 kp => kpoints%kp_env(ikp)%kpoint_env
899
900 DO ispin = 1, nspins
901
902 ! v_xc_n to fm matrix
903 CALL copy_dbcsr_to_fm(matrix_sigma_x_minus_vxc(ispin, ikp)%matrix, fwork_re)
904 CALL copy_dbcsr_to_fm(matrix_sigma_x_minus_vxc_im(ispin, ikp)%matrix, fwork_im)
905
906 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_sigma_x_minus_vxc, z_one, fwork_re)
907 CALL cp_cfm_scale_and_add_fm(z_one, cfm_sigma_x_minus_vxc, gaussi, fwork_im)
908
909 ! get real part (1) and imag. part (2) of the mo coeffs
910 mo_set_re => kp%mos(1, ispin)
911 mo_set_im => kp%mos(2, ispin)
912
913 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_mos, z_one, mo_set_re%mo_coeff)
914 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mos, gaussi, mo_set_im%mo_coeff)
915
916 ! tmp = V(k)*C(k)
917 CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_sigma_x_minus_vxc, &
918 cfm_mos, z_zero, cfm_tmp)
919
920 ! V_n(k) = C^H(k)*tmp
921 CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos, cfm_tmp, &
922 z_zero, cfm_sigma_x_minus_vxc_mo_basis)
923
924 DO jjb = 1, ncol_local
925
926 j_global = col_indices(jjb)
927
928 DO iib = 1, nrow_local
929
930 i_global = row_indices(iib)
931
932 IF (j_global == i_global .AND. i_global <= nmo) THEN
933
934 reval = real(cfm_sigma_x_minus_vxc_mo_basis%local_data(iib, jjb), kind=dp)
935 imval = aimag(cfm_sigma_x_minus_vxc_mo_basis%local_data(iib, jjb))
936
937 vec_sigma_x_minus_vxc_gw(i_global, ispin, ikp) = reval
938 vec_sigma_x_minus_vxc_gw_im(i_global, ispin, ikp) = imval
939
940 END IF
941
942 END DO
943
944 END DO
945
946 END DO
947
948 END DO
949
950 CALL para_env%sum(vec_sigma_x_minus_vxc_gw)
951 CALL para_env%sum(vec_sigma_x_minus_vxc_gw_im)
952 ! also adjust in the case of kpoints too big gw_corr_lev_occ and gw_corr_lev_virt
953 DO ispin = 1, nspins
954 CALL get_mo_set(mo_set=kpoints%kp_env(1)%kpoint_env%mos(ispin, 1), &
955 homo=homo, nao=dimen)
956 ! If SVD is used to invert overlap matrix (for CHOLESKY OFF), some MOs are removed
957 ! Therefore, setting the number of gw_corr_lev_virt simply to dimen - homo leads to index problems
958 ! Instead, we take into account the removed MOs
959 max_corr_lev_occ = homo
960 max_corr_lev_virt = nmo - homo
961
962 gw_corr_lev_occ = mp2_env%ri_g0w0%corr_mos_occ
963 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_virt
964 ! if corrected occ/virt levels exceed the number of occ/virt levels or are negative,
965 ! correct all occ/virt level energies
966 IF (gw_corr_lev_occ > homo .OR. gw_corr_lev_occ < 0) gw_corr_lev_occ = max_corr_lev_occ
967 IF (gw_corr_lev_virt > max_corr_lev_virt .OR. gw_corr_lev_virt < 0) gw_corr_lev_virt = max_corr_lev_virt
968 IF (ispin == 1) THEN
969 mp2_env%ri_g0w0%corr_mos_occ = gw_corr_lev_occ
970 mp2_env%ri_g0w0%corr_mos_virt = gw_corr_lev_virt
971 ELSE IF (ispin == 2) THEN
972 ! ensure that the total number of corrected MOs is the same for alpha and beta, important
973 ! for parallelization
974 IF (mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt /= &
975 gw_corr_lev_occ + gw_corr_lev_virt) THEN
976 gw_corr_lev_virt = mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt - gw_corr_lev_occ
977 END IF
978 mp2_env%ri_g0w0%corr_mos_occ_beta = gw_corr_lev_occ
979 mp2_env%ri_g0w0%corr_mos_virt_beta = gw_corr_lev_virt
980 END IF
981 END DO
982
983 CALL cp_fm_release(fwork_re)
984 CALL cp_fm_release(fwork_im)
985 CALL cp_cfm_release(cfm_mos)
986 CALL cp_cfm_release(cfm_sigma_x_minus_vxc)
987 CALL cp_cfm_release(cfm_sigma_x_minus_vxc_mo_basis)
988 CALL cp_cfm_release(cfm_tmp)
989
990 CALL timestop(handle)
991
992 END SUBROUTINE
993
994! **************************************************************************************************
995!> \brief ...
996!> \param matrix_ks_transl ...
997!> \param matrix_ks_kp_re ...
998!> \param matrix_ks_kp_im ...
999!> \param kpoints ...
1000! **************************************************************************************************
1001 SUBROUTINE transform_matrix_ks_to_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
1002
1003 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_transl, matrix_ks_kp_re, &
1004 matrix_ks_kp_im
1005 TYPE(kpoint_type), POINTER :: kpoints
1006
1007 CHARACTER(len=*), PARAMETER :: routinen = 'transform_matrix_ks_to_kp'
1008
1009 INTEGER :: handle, ikp, ispin, nkp, nspin
1010 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1011 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1012 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1013 POINTER :: sab_nl
1014
1015 CALL timeset(routinen, handle)
1016
1017 NULLIFY (sab_nl)
1018 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, sab_nl=sab_nl, cell_to_index=cell_to_index)
1019
1020 cpassert(ASSOCIATED(sab_nl))
1021
1022 nspin = SIZE(matrix_ks_transl, 1)
1023
1024 DO ikp = 1, nkp
1025 DO ispin = 1, nspin
1026
1027 CALL dbcsr_set(matrix_ks_kp_re(ispin, ikp)%matrix, 0.0_dp)
1028 CALL dbcsr_set(matrix_ks_kp_im(ispin, ikp)%matrix, 0.0_dp)
1029 CALL rskp_transform(rmatrix=matrix_ks_kp_re(ispin, ikp)%matrix, &
1030 cmatrix=matrix_ks_kp_im(ispin, ikp)%matrix, &
1031 rsmat=matrix_ks_transl, ispin=ispin, &
1032 xkp=xkp(1:3, ikp), cell_to_index=cell_to_index, sab_nl=sab_nl)
1033
1034 END DO
1035 END DO
1036
1037 CALL timestop(handle)
1038
1039 END SUBROUTINE
1040
1041! **************************************************************************************************
1042!> \brief ...
1043!> \param matrix_ks_transl ...
1044!> \param matrix_ks_kp_re ...
1045!> \param matrix_ks_kp_im ...
1046!> \param kpoints ...
1047! **************************************************************************************************
1048 SUBROUTINE allocate_matrix_ks_kp(matrix_ks_transl, matrix_ks_kp_re, matrix_ks_kp_im, kpoints)
1049
1050 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_transl, matrix_ks_kp_re, &
1051 matrix_ks_kp_im
1052 TYPE(kpoint_type), POINTER :: kpoints
1053
1054 CHARACTER(len=*), PARAMETER :: routinen = 'allocate_matrix_ks_kp'
1055
1056 INTEGER :: handle, ikp, ispin, nkp, nspin
1057 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1058 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1059 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1060 POINTER :: sab_nl
1061
1062 CALL timeset(routinen, handle)
1063
1064 NULLIFY (sab_nl)
1065 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, sab_nl=sab_nl, cell_to_index=cell_to_index)
1066
1067 cpassert(ASSOCIATED(sab_nl))
1068
1069 nspin = SIZE(matrix_ks_transl, 1)
1070
1071 NULLIFY (matrix_ks_kp_re, matrix_ks_kp_im)
1072 CALL dbcsr_allocate_matrix_set(matrix_ks_kp_re, nspin, nkp)
1073 CALL dbcsr_allocate_matrix_set(matrix_ks_kp_im, nspin, nkp)
1074
1075 DO ikp = 1, nkp
1076 DO ispin = 1, nspin
1077
1078 ALLOCATE (matrix_ks_kp_re(ispin, ikp)%matrix)
1079 ALLOCATE (matrix_ks_kp_im(ispin, ikp)%matrix)
1080
1081 CALL dbcsr_create(matrix_ks_kp_re(ispin, ikp)%matrix, &
1082 template=matrix_ks_transl(1, 1)%matrix, &
1083 matrix_type=dbcsr_type_symmetric)
1084 CALL dbcsr_create(matrix_ks_kp_im(ispin, ikp)%matrix, &
1085 template=matrix_ks_transl(1, 1)%matrix, &
1086 matrix_type=dbcsr_type_antisymmetric)
1087
1088 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_kp_re(ispin, ikp)%matrix, sab_nl)
1089 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_kp_im(ispin, ikp)%matrix, sab_nl)
1090
1091 CALL dbcsr_set(matrix_ks_kp_re(ispin, ikp)%matrix, 0.0_dp)
1092 CALL dbcsr_set(matrix_ks_kp_im(ispin, ikp)%matrix, 0.0_dp)
1093
1094 END DO
1095 END DO
1096
1097 CALL timestop(handle)
1098
1099 END SUBROUTINE
1100
1101END MODULE rpa_gw_sigma_x
1102
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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:778
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:593
bse_util
Auxiliary routines for GW + Bethe-Salpeter for computing electronic excitations.
Definition bse_util.F:13
bse_util::determine_cutoff_indices
subroutine, public determine_cutoff_indices(eigenval, homo, virtual, homo_red, virt_red, homo_incl, virt_incl, mp2_env)
Reads cutoffs for BSE from mp2_env and compares to energies in Eigenval to extract reduced homo/virtu...
Definition bse_util.F:1130
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_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
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:603
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:220
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
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:1073
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
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)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
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:111
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:308
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:119
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:1009
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
hfx_energy_potential
Routines to calculate HFX energy and potential.
Definition hfx_energy_potential.F:14
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)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:137
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:1036
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:854
input_constants::gw_print_exx
integer, parameter, public gw_print_exx
Definition input_constants.F:1080
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:863
input_constants::gw_read_exx
integer, parameter, public gw_read_exx
Definition input_constants.F:1080
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:552
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:1223
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_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:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::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:809
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
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:147
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:23
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:1250
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:1613
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, 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, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:177
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:397
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:1428
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:115
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:6344
rpa_gw::compute_minus_vxc_kpoints
subroutine, public compute_minus_vxc_kpoints(qs_env)
...
Definition rpa_gw.F:6219
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:68
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:113
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:73
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
mp2_types::mp2_type
Definition mp2_types.F:345
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
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:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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