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hfx_ace_methods.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 Adaptively Compressed Exchange (ACE) operator for HFX.
10!> Reference: Lin, J. Chem. Theory Comput. 2016, 12, 5, 2242-2249
11!>
12!> Algorithm (per spin):
13!>
14!> BUILD (first call, or every rebuild_frequency steps):
15!> 1. Full HFX: ks_matrix = K_HFX + H_core, energy%ex = E_x(full)
16!> 2. K_AO = ks_matrix - H_core (nao x nao, negative semidefinite)
17!> 3. C_occ = first nocc columns of mo_coeff, redistributed to a layout
18!> compatible with K_AO so that PDGEMM works correctly
19!> 4. xi = K_AO * C_occ (nao x nocc)
20!> 5. M = C_occ^T * xi (nocc x nocc, negative definite)
21!> 6. -M = U^T U via Cholesky (U upper triangular, stored in M_fm)
22!> 7. W = xi * U^{-1} (nao x nocc, the ACE projector)
23!> 8. Apply (see below) to update ks_matrix and energy%ex
24!>
25!> APPLY (all other steps):
26!> ks_matrix = H_core - W * W^T
27!> E_x = -0.5 * Tr[W^T * P * W]
28!>
29!> Diagnostics (controlled by DBG_STALE / DBG_EXACT_EX module flags):
30!>
31!> DIAG A projector staleness (cheap, runs every APPLY step)
32!> Computes ||W^T C_occ^current||_F / ||W^T C_occ^BUILD||_F.
33!> Ratio = 1 → W still accurate. Ratio -> 0 → W is stale.
34!>
35!> DIAG B exact vs ACE exchange energy (expensive: one full HFX per APPLY)
36!> Calls full HFX with just_energy=.TRUE. to get E_x^exact[P^k] and
37!> compares to E_x^ACE[P^k]. Growing |delta| confirms stale W.
38!> ACE ks_matrix and energy%ex are restored after the diagnostic.
39!>
40!> \author Ritama Kar
41! **************************************************************************************************
42
43MODULE hfx_ace_methods
44
45 USE admm_types, ONLY: admm_type,&
46 get_admm_env
47 USE bibliography, ONLY: lin2016ace,&
48 cite_reference
49 USE cp_blacs_env, ONLY: cp_blacs_env_type
50 USE cp_control_types, ONLY: dft_control_type
51 USE cp_dbcsr_api, ONLY: dbcsr_add,&
52 dbcsr_copy,&
53 dbcsr_create,&
54 dbcsr_p_type,&
55 dbcsr_release,&
56 dbcsr_set,&
57 dbcsr_type
58 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
59 cp_dbcsr_plus_fm_fm_t
60 USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
61 cp_fm_trace,&
62 cp_fm_triangular_multiply
63 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
64 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
65 cp_fm_struct_release,&
66 cp_fm_struct_type
67 USE cp_fm_types, ONLY: cp_fm_create,&
68 cp_fm_get_info,&
69 cp_fm_release,&
70 cp_fm_to_fm,&
71 cp_fm_type
72 USE cp_log_handling, ONLY: cp_get_default_logger,&
73 cp_logger_get_default_io_unit,&
74 cp_logger_type
75 USE hfx_admm_utils, ONLY: hfx_ks_matrix
76 USE hfx_types, ONLY: hfx_type
77 USE input_section_types, ONLY: section_vals_type
78 USE kinds, ONLY: dp
79 USE message_passing, ONLY: mp_para_env_type
80 USE parallel_gemm_api, ONLY: parallel_gemm
81 USE pw_types, ONLY: pw_r3d_rs_type
82 USE qs_energy_types, ONLY: qs_energy_type
83 USE qs_environment_types, ONLY: get_qs_env,&
84 qs_environment_type
85 USE qs_mo_types, ONLY: get_mo_set,&
86 mo_set_type
87 USE qs_rho_types, ONLY: qs_rho_get,&
88 qs_rho_type
89 USE scf_control_types, ONLY: scf_control_type
90#include "./base/base_uses.f90"
91
92 IMPLICIT NONE
93 PRIVATE
94
95 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_ace_methods'
96
97 ! -----------------------------------------------------------------------
98 ! Module-level state: persists across SCF steps within one run.
99 !
100 ! ace_W(1,ispin) ACE projector W, shape nao x nocc
101 ! ace_is_built .FALSE. until at least one successful BUILD
102 ! ace_step_counter counts calls since last BUILD
103 ! ace_W_ref_norm ||W^T C_occ^BUILD||_F stored at BUILD for DIAG A
104 ! -----------------------------------------------------------------------
105 TYPE(cp_fm_type), ALLOCATABLE, SAVE :: ace_W(:, :)
106 LOGICAL, SAVE :: ace_is_built = .false.
107 INTEGER, SAVE :: ace_step_counter = 0
108 REAL(dp), SAVE :: ace_W_ref_norm = 0.0_dp
109 INTEGER, SAVE :: ace_geo_step = 0 ! NEW
110
111 ! -----------------------------------------------------------------------
112 ! Debug / diagnostic flags — set all .FALSE. for production.
113 !
114 ! DBG_ROUTING BUILD/APPLY/DEFER decisions, counters
115 ! DBG_BUILD norms during BUILD
116 ! DBG_ENERGY E_x(ACE) at every step; DIAG C on BUILD steps
117 ! DBG_STALE DIAG A: staleness ratio at every APPLY step (cheap)
118 ! DBG_EXACT_EX DIAG B: full HFX energy at every APPLY step (expensive)
119 ! -----------------------------------------------------------------------
120 LOGICAL, PARAMETER, PRIVATE :: DBG_ROUTING = .false.
121 LOGICAL, PARAMETER, PRIVATE :: DBG_BUILD = .false.
122 LOGICAL, PARAMETER, PRIVATE :: DBG_ENERGY = .false.
123 LOGICAL, PARAMETER, PRIVATE :: DBG_STALE = .false.
124 LOGICAL, PARAMETER, PRIVATE :: DBG_EXACT_EX = .false.
125
126 LOGICAL, SAVE :: ace_dynamic_mode = .false.
127 ! Set to .TRUE. by hfx_ace_set_dynamic_mode before geo_opt/MD starts.
128 ! Stays .FALSE. for ENERGY/ENERGY_FORCE single-point runs.
129
130 PUBLIC :: hfx_ace_ks_matrix, hfx_ace_release, hfx_ace_set_dynamic_mode
131
132CONTAINS
133
134! **************************************************************************************************
135!> \brief Main ACE entry point, replacing hfx_ks_matrix in qs_ks_methods.
136!> \param qs_env ...
137!> \param ks_matrix ...
138!> \param rho ...
139!> \param energy ...
140!> \param calculate_forces ...
141!> \param just_energy ...
142!> \param v_rspace_new ...
143!> \param v_tau_rspace ...
144!> \param ace_rebuild_frequency ...
145!> \param ext_xc_section ...
146! **************************************************************************************************
147 SUBROUTINE hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, &
148 calculate_forces, just_energy, &
149 v_rspace_new, v_tau_rspace, &
150 ace_rebuild_frequency, ext_xc_section)
151
152 TYPE(qs_environment_type), POINTER :: qs_env
153 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
154 TYPE(qs_rho_type), POINTER :: rho
155 TYPE(qs_energy_type), POINTER :: energy
156 LOGICAL, INTENT(IN) :: calculate_forces, just_energy
157 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
158 INTEGER, INTENT(IN) :: ace_rebuild_frequency
159 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
160
161 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ace_ks_matrix'
162
163 INTEGER :: handle, iw, n_rep_hf, nspins, &
164 rebuild_freq
165 LOGICAL :: ace_built_now, rebuild_ace
166 REAL(dp) :: ex_ace
167 TYPE(cp_logger_type), POINTER :: logger
168 TYPE(dft_control_type), POINTER :: dft_control
169 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
170 TYPE(scf_control_type), POINTER :: scf_control
171
172 CALL timeset(routinen, handle)
173
174 CALL cite_reference(lin2016ace)
175 NULLIFY (logger, dft_control, x_data, scf_control)
176
177 logger => cp_get_default_logger()
178 iw = cp_logger_get_default_io_unit(logger)
179
180 CALL get_qs_env(qs_env, x_data=x_data, dft_control=dft_control)
181 n_rep_hf = SIZE(x_data, 1)
182 nspins = dft_control%nspins
183
184 IF (n_rep_hf /= 1) cpabort("ACE: only one &HF section is supported.")
185 IF (dft_control%nimages /= 1) &
186 cpabort("ACE: k-points / multiple images are not implemented.")
187
188 ! ACE requires explicit MO coefficients (C_occ) which are only available
189 ! with diagonalization-based SCF. OT never constructs mo_coeff during
190 ! the SCF, so the ACE projector build loop would silently get garbage.
191 CALL get_qs_env(qs_env, scf_control=scf_control)
192 IF (scf_control%use_ot) &
193 cpabort("ACE: OT doesn't work, use diagonalization-based SCF.")
194
195 rebuild_freq = max(1, ace_rebuild_frequency)
196
197 ! ------------------------------------------------------------------
198 ! Bypass A: energy-only call
199 ! ------------------------------------------------------------------
200 IF (just_energy) THEN
201 IF (dbg_routing .AND. iw > 0) &
202 WRITE (iw, '(T2,A)') 'ACE | just_energy=T: full HFX (no matrix update)'
203 CALL hfx_call(qs_env, ks_matrix, rho, energy, &
204 calculate_forces, just_energy, &
205 v_rspace_new, v_tau_rspace, ext_xc_section)
206 CALL timestop(handle)
207 RETURN
208 END IF
209
210 ! ------------------------------------------------------------------
211 ! Bypass B: ionic forces requested
212 ! ------------------------------------------------------------------
213 IF (calculate_forces) THEN
214 IF (dbg_routing .AND. iw > 0) &
215 WRITE (iw, '(T2,A)') 'ACE | calculate_forces=T: full HFX for exact forces'
216 CALL hfx_call(qs_env, ks_matrix, rho, energy, &
217 calculate_forces, just_energy, &
218 v_rspace_new, v_tau_rspace, ext_xc_section)
219 ace_is_built = .false.
220 ace_step_counter = 0
221 ace_geo_step = ace_geo_step + 1 ! NEW: step 0 done, ACE active from now
222 CALL timestop(handle)
223 RETURN
224 END IF
225
226 ! ------------------------------------------------------------------
227 ! Bypass C: first geometry step.
228 !
229 ! The ATOMIC initial guess gives C_occ far from self-consistency,
230 ! which would produce an inaccurate W. Running full HFX for the
231 ! entire first geometry step ensures that wavefunction extrapolation
232 ! delivers a near-converged C_occ to geometry step 1, making the
233 ! ACE BUILD there accurate from the first application.
234 ! ------------------------------------------------------------------
235 IF (ace_geo_step == 0 .AND. ace_dynamic_mode) THEN
236 IF (iw > 0) WRITE (iw, '(T2,A)') &
237 'ACE | geo_step=0 (MD/GEO_OPT): full HFX for reference wavefunction'
238 CALL hfx_call(qs_env, ks_matrix, rho, energy, &
239 .false., just_energy, &
240 v_rspace_new, v_tau_rspace, ext_xc_section)
241 CALL timestop(handle)
242 RETURN
243 END IF
244
245 ! ------------------------------------------------------------------
246 ! Rebuild decision
247 ! ------------------------------------------------------------------
248 rebuild_ace = (.NOT. ace_is_built) .OR. &
249 (mod(ace_step_counter, rebuild_freq) == 0)
250
251 IF (dbg_routing .AND. iw > 0) THEN
252 WRITE (iw, '(/,T2,A)') repeat('-', 56)
253 WRITE (iw, '(T2,A)') 'ACE | hfx_ace_ks_matrix'
254 WRITE (iw, '(T4,A,L1)') 'ace_is_built = ', ace_is_built
255 WRITE (iw, '(T4,A,L1)') 'rebuild_ace = ', rebuild_ace
256 WRITE (iw, '(T4,A,I6)') 'step_counter = ', ace_step_counter
257 WRITE (iw, '(T4,A,I6)') 'rebuild_freq = ', rebuild_freq
258 WRITE (iw, '(T4,A,I4)') 'nspins = ', nspins
259 WRITE (iw, '(T4,A)') merge('-> BUILD', '-> APPLY', rebuild_ace)
260 WRITE (iw, '(T2,A)') repeat('-', 56)
261 END IF
262
263 IF (rebuild_ace) THEN
264
265 ace_built_now = .false.
266 CALL hfx_ace_build_projector(qs_env, ks_matrix, rho, energy, &
267 just_energy, &
268 v_rspace_new, v_tau_rspace, &
269 nspins, iw, ace_built_now, &
270 ext_xc_section)
271 IF (ace_built_now) THEN
272 ace_is_built = .true.
273 ace_step_counter = 1
274 IF (dbg_routing .AND. iw > 0) &
275 WRITE (iw, '(T4,A)') 'ACE | W built. Projector live from next step.'
276 ELSE
277 ace_is_built = .false.
278 ace_step_counter = 0
279 IF (dbg_routing .AND. iw > 0) &
280 WRITE (iw, '(T4,A)') 'ACE | Build deferred (C_occ=0). Full HFX in ks_matrix.'
281 END IF
282
283 ELSE
284
285 CALL hfx_ace_apply_projector(qs_env, ks_matrix, rho, energy, nspins, iw)
286 ace_step_counter = ace_step_counter + 1
287
288 ! ----------------------------------------------------------------
289 ! DIAGNOSTIC B: compare E_x^ACE[P^k] with E_x^exact[P^k].
290 !
291 ! Calls full HFX (just_energy=.TRUE.) to get the exact exchange
292 ! energy at the current ACE-converging density P^k. Compares
293 ! with E_x^ACE[P^k] already stored in energy%ex.
294 !
295 ! Growing |delta| over the SCF confirms the root cause: W was
296 ! built from C_occ^(step 1), which is far from the converged
297 ! C_occ, so K_ACE = -WW^T no longer represents K_x accurately.
298 !
299 ! After the comparison, hfx_ace_apply_projector is called a
300 ! second time to restore ks_matrix and energy%ex to ACE values
301 ! so the SCF continues correctly. Cost: +2 full HFX per step.
302 ! ----------------------------------------------------------------
303 IF (dbg_exact_ex) THEN
304 ex_ace = energy%ex
305
306 CALL hfx_call(qs_env, ks_matrix, rho, energy, &
307 .false., .true., &
308 v_rspace_new, v_tau_rspace, ext_xc_section)
309 IF (iw > 0) THEN
310 WRITE (iw, '(/,T2,A)') repeat('-', 56)
311 WRITE (iw, '(T2,A,I6)') 'ACE DIAG B | ace_step_counter = ', ace_step_counter
312 WRITE (iw, '(T4,A,F20.10)') 'E_x(exact, P^k) = ', energy%ex
313 WRITE (iw, '(T4,A,F20.10)') 'E_x(ACE, P^k) = ', ex_ace
314 WRITE (iw, '(T4,A,ES12.4)') '|delta| = ', abs(ex_ace - energy%ex)
315 WRITE (iw, '(T4,A)') &
316 '|delta|->0 on BUILD step; growth confirms stale projector'
317 WRITE (iw, '(T2,A)') repeat('-', 56)
318 END IF
319
320 ! Restore ACE ks_matrix and energy%ex
321 CALL hfx_ace_apply_projector(qs_env, ks_matrix, rho, energy, nspins, iw)
322 END IF
323
324 END IF
325
326 IF (dbg_routing .AND. iw > 0) THEN
327 WRITE (iw, '(T4,A,F20.10)') 'energy%ex on exit = ', energy%ex
328 WRITE (iw, '(T4,A,I6)') 'step_counter now = ', ace_step_counter
329 END IF
330
331 CALL timestop(handle)
332
333 END SUBROUTINE hfx_ace_ks_matrix
334
335! **************************************************************************************************
336!> \brief Build the ACE projector W.
337!> \param qs_env ...
338!> \param ks_matrix ...
339!> \param rho ...
340!> \param energy ...
341!> \param just_energy ...
342!> \param v_rspace_new ...
343!> \param v_tau_rspace ...
344!> \param nspins ...
345!> \param iw ...
346!> \param build_succeeded ...
347!> \param ext_xc_section ...
348! **************************************************************************************************
349 SUBROUTINE hfx_ace_build_projector(qs_env, ks_matrix, rho, energy, &
350 just_energy, &
351 v_rspace_new, v_tau_rspace, &
352 nspins, iw, build_succeeded, &
353 ext_xc_section)
354
355 TYPE(qs_environment_type), POINTER :: qs_env
356 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
357 TYPE(qs_rho_type), POINTER :: rho
358 TYPE(qs_energy_type), POINTER :: energy
359 LOGICAL, INTENT(IN) :: just_energy
360 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
361 INTEGER, INTENT(IN) :: nspins, iw
362 LOGICAL, INTENT(OUT) :: build_succeeded
363 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
364
365 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ace_build_projector'
366
367 INTEGER :: handle, info_chol, ispin, nao, nmo, nocc
368 LOGICAL :: do_admm
369 REAL(dp) :: ehfx_full, frob
370 REAL(dp), DIMENSION(:), POINTER :: occ_nums
371 TYPE(admm_type), POINTER :: admm_env
372 TYPE(cp_blacs_env_type), POINTER :: blacs_env
373 TYPE(cp_fm_struct_type), POINTER :: fmstruct
374 TYPE(cp_fm_type) :: a_ref_fm, c_occ_fm, k_fm, m_fm, xi_fm
375 TYPE(cp_fm_type), POINTER :: mo_coeff
376 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_aux_fit
377 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h
378 TYPE(dbcsr_type) :: k_ao_dbcsr
379 TYPE(dft_control_type), POINTER :: dft_control
380 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_for_ace
381 TYPE(mp_para_env_type), POINTER :: para_env
382
383! A_ref_fm: temporary nocc x nocc scratch for DIAG A reference norm
384
385 CALL timeset(routinen, handle)
386 NULLIFY (blacs_env, para_env, mos, mo_coeff, matrix_h, occ_nums, fmstruct)
387 NULLIFY (dft_control, admm_env, mos_for_ace, ks_aux_fit)
388
389 build_succeeded = .false.
390
391 CALL get_qs_env(qs_env, blacs_env=blacs_env, para_env=para_env, &
392 mos=mos, matrix_h_kp=matrix_h, &
393 dft_control=dft_control)
394
395 do_admm = dft_control%do_admm
396
397 IF (do_admm) THEN
398 CALL get_qs_env(qs_env, admm_env=admm_env)
399 CALL get_admm_env(admm_env, &
400 matrix_ks_aux_fit=ks_aux_fit, &
401 mos_aux_fit=mos_for_ace)
402 ELSE
403 mos_for_ace => mos
404 END IF
405
406 ! Step 1: full HFX
407 CALL hfx_call(qs_env, ks_matrix, rho, energy, &
408 .false., just_energy, &
409 v_rspace_new, v_tau_rspace, ext_xc_section)
410 ehfx_full = energy%ex
411
412 IF (dbg_build .AND. iw > 0) &
413 WRITE (iw, '(/,T2,A,F20.10)') 'ACE BUILD | E_x(full HFX) = ', ehfx_full
414
415 ! Allocate / resize module storage
416 IF (ALLOCATED(ace_w)) THEN
417 IF (SIZE(ace_w, 2) /= nspins) CALL hfx_ace_release()
418 END IF
419 IF (.NOT. ALLOCATED(ace_w)) ALLOCATE (ace_w(1, nspins))
420
421 ! Reset reference norm; accumulated per spin in the loop below
422 ace_w_ref_norm = 0.0_dp
423
424 ! ----------------------------------------------------------------
425 ! Per-spin build loop
426 ! ----------------------------------------------------------------
427 DO ispin = 1, nspins
428
429 IF (mos_for_ace(ispin)%use_mo_coeff_b) &
430 CALL copy_dbcsr_to_fm(mos_for_ace(ispin)%mo_coeff_b, &
431 mos_for_ace(ispin)%mo_coeff)
432
433 CALL get_mo_set(mos_for_ace(ispin), mo_coeff=mo_coeff, &
434 nao=nao, nmo=nmo, homo=nocc, &
435 occupation_numbers=occ_nums)
436
437 IF (nocc <= 0) cpabort("ACE: homo <= 0.")
438 IF (nocc > nmo) cpabort("ACE: homo > nmo.")
439 cpassert(ASSOCIATED(mo_coeff))
440
441 CALL cp_fm_trace(mo_coeff, mo_coeff, frob)
442
443 IF (dbg_build .AND. iw > 0) THEN
444 WRITE (iw, '(/,T2,A,I4)') 'ACE BUILD | ispin = ', ispin
445 WRITE (iw, '(T4,A,I8)') 'nao = ', nao
446 WRITE (iw, '(T4,A,I8)') 'nmo = ', nmo
447 WRITE (iw, '(T4,A,I8)') 'nocc = ', nocc
448 WRITE (iw, '(T4,A,L1)') 'use_mo_coeff_b = ', mos_for_ace(ispin)%use_mo_coeff_b
449 WRITE (iw, '(T4,A,ES12.4)') '||mo_coeff||_F = ', sqrt(max(frob, 0.0_dp))
450 END IF
451
452 IF (frob < 1.0e-20_dp) THEN
453 IF (dbg_build .AND. iw > 0) &
454 WRITE (iw, '(T4,A)') 'mo_coeff=0: build deferred to next step.'
455 CALL timestop(handle)
456 RETURN
457 END IF
458
459 ! Step 2: K_AO
460 IF (do_admm) THEN
461 CALL dbcsr_create(k_ao_dbcsr, template=ks_aux_fit(ispin)%matrix, &
462 name="K_ACE_aux")
463 CALL dbcsr_copy(k_ao_dbcsr, ks_aux_fit(ispin)%matrix)
464 ELSE
465 CALL dbcsr_create(k_ao_dbcsr, template=ks_matrix(ispin, 1)%matrix, &
466 name="K_AO")
467 CALL dbcsr_copy(k_ao_dbcsr, ks_matrix(ispin, 1)%matrix)
468 CALL dbcsr_add(k_ao_dbcsr, matrix_h(1, 1)%matrix, 1.0_dp, -1.0_dp)
469 END IF
470
471 NULLIFY (fmstruct)
472 CALL cp_fm_struct_create(fmstruct, context=blacs_env, para_env=para_env, &
473 nrow_global=nao, ncol_global=nao)
474 CALL cp_fm_create(k_fm, fmstruct, name="K_dense")
475 CALL cp_fm_struct_release(fmstruct)
476 CALL copy_dbcsr_to_fm(k_ao_dbcsr, k_fm)
477 CALL dbcsr_release(k_ao_dbcsr)
478
479 IF (dbg_build .AND. iw > 0) THEN
480 CALL cp_fm_trace(k_fm, k_fm, frob)
481 WRITE (iw, '(T4,A,ES12.4)') '||K_AO||_F = ', sqrt(max(frob, 0.0_dp))
482 END IF
483
484 ! Step 3: C_occ
485 NULLIFY (fmstruct)
486 CALL cp_fm_struct_create(fmstruct, context=blacs_env, para_env=para_env, &
487 nrow_global=nao, ncol_global=nocc)
488 CALL cp_fm_create(c_occ_fm, fmstruct, name="C_occ")
489 CALL cp_fm_create(xi_fm, fmstruct, name="xi")
490 CALL cp_fm_struct_release(fmstruct)
491
492 CALL cp_fm_to_fm(mo_coeff, c_occ_fm)
493
494 ! Step 4: xi = K_AO * C_occ
495 CALL parallel_gemm('N', 'N', nao, nocc, nao, &
496 1.0_dp, k_fm, c_occ_fm, 0.0_dp, xi_fm)
497 CALL cp_fm_release(k_fm)
498
499 IF (dbg_build .AND. iw > 0) THEN
500 CALL cp_fm_trace(xi_fm, xi_fm, frob)
501 WRITE (iw, '(T4,A,ES12.4)') '||xi||_F = ', sqrt(max(frob, 0.0_dp))
502 END IF
503
504 ! Step 5: M = C_occ^T * xi
505 NULLIFY (fmstruct)
506 CALL cp_fm_struct_create(fmstruct, context=blacs_env, para_env=para_env, &
507 nrow_global=nocc, ncol_global=nocc)
508 CALL cp_fm_create(m_fm, fmstruct, name="M")
509 CALL cp_fm_struct_release(fmstruct)
510
511 CALL parallel_gemm('T', 'N', nocc, nocc, nao, &
512 1.0_dp, c_occ_fm, xi_fm, 0.0_dp, m_fm)
513 CALL cp_fm_release(c_occ_fm)
514
515 IF (dbg_build .AND. iw > 0) THEN
516 CALL cp_fm_trace(m_fm, m_fm, frob)
517 WRITE (iw, '(T4,A,ES12.4)') '||M||_F = ', sqrt(max(frob, 0.0_dp))
518 END IF
519
520 ! Step 6: Cholesky of -M = U^T U
521 CALL cp_fm_scale(-1.0_dp, m_fm)
522 CALL cp_fm_cholesky_decompose(m_fm, n=nocc, info_out=info_chol)
523
524 IF (info_chol /= 0) THEN
525 IF (iw > 0) THEN
526 WRITE (iw, '(T4,A,I6)') 'ACE | Cholesky failed, info = ', info_chol
527 WRITE (iw, '(T4,A,F20.10)') 'ACE | E_x(full) = ', ehfx_full
528 WRITE (iw, '(T4,A,I8,A,I8)') 'ACE | nao=', nao, ' nocc=', nocc
529 END IF
530 cpabort("ACE: Cholesky of -M failed (not positive definite).")
531 END IF
532
533 IF (dbg_build .AND. iw > 0) &
534 WRITE (iw, '(T4,A)') 'Cholesky OK (info=0).'
535
536 ! Step 7: W = xi * U^{-1}
537 IF (ASSOCIATED(ace_w(1, ispin)%matrix_struct)) &
538 CALL cp_fm_release(ace_w(1, ispin))
539
540 CALL cp_fm_create(ace_w(1, ispin), xi_fm%matrix_struct, name="W_ACE")
541 CALL cp_fm_to_fm(xi_fm, ace_w(1, ispin))
542
543 CALL cp_fm_triangular_multiply(m_fm, ace_w(1, ispin), &
544 side='R', uplo_tr='U', &
545 transpose_tr=.false., &
546 invert_tr=.true., &
547 n_rows=nao, n_cols=nocc, &
548 alpha=1.0_dp)
549
550 CALL cp_fm_release(xi_fm)
551 CALL cp_fm_release(m_fm)
552
553 IF (dbg_build .AND. iw > 0) THEN
554 CALL cp_fm_trace(ace_w(1, ispin), ace_w(1, ispin), frob)
555 WRITE (iw, '(T4,A,I4,A,2I8,A,ES12.4)') &
556 'W spin=', ispin, ' shape=', nao, nocc, &
557 ' ||W||_F=', sqrt(max(frob, 0.0_dp))
558 END IF
559
560 ! ----------------------------------------------------------------
561 ! DIAG A reference: compute ||W^T C_occ^BUILD||_F for this spin.
562 !
563 ! C_occ_fm was released after step 5, but mo_coeff is still valid
564 ! (it is a pointer into mos_for_ace, not allocated here).
565 ! We re-create C_occ_fm from mo_coeff.
566 !
567 ! Theory: W^T C_occ^BUILD = U^{-T}(-U^T U) = -U → norm = ||U||_F
568 ! (computed directly rather than storing U).
569 ! ----------------------------------------------------------------
570 IF (dbg_stale) THEN
571 NULLIFY (fmstruct)
572 CALL cp_fm_struct_create(fmstruct, context=blacs_env, &
573 para_env=para_env, &
574 nrow_global=nao, ncol_global=nocc)
575 CALL cp_fm_create(c_occ_fm, fmstruct, name="C_occ_ref_diag")
576 CALL cp_fm_struct_release(fmstruct)
577 CALL cp_fm_to_fm(mo_coeff, c_occ_fm)
578
579 NULLIFY (fmstruct)
580 CALL cp_fm_struct_create(fmstruct, context=blacs_env, &
581 para_env=para_env, &
582 nrow_global=nocc, ncol_global=nocc)
583 CALL cp_fm_create(a_ref_fm, fmstruct, name="WtC_ref")
584 CALL cp_fm_struct_release(fmstruct)
585
586 CALL parallel_gemm('T', 'N', nocc, nocc, nao, &
587 1.0_dp, ace_w(1, ispin), c_occ_fm, 0.0_dp, a_ref_fm)
588 CALL cp_fm_trace(a_ref_fm, a_ref_fm, frob)
589 ace_w_ref_norm = ace_w_ref_norm + sqrt(max(frob, 0.0_dp))
590
591 CALL cp_fm_release(c_occ_fm)
592 CALL cp_fm_release(a_ref_fm)
593 END IF
594
595 END DO ! ispin
596
597 IF (dbg_stale .AND. iw > 0) THEN
598 WRITE (iw, '(/,T2,A)') repeat('-', 56)
599 WRITE (iw, '(T2,A)') 'ACE DIAG A | Reference norm stored at BUILD'
600 WRITE (iw, '(T4,A,ES12.4)') &
601 '||W^T C_occ^BUILD||_F (sum over spins) = ', ace_w_ref_norm
602 WRITE (iw, '(T4,A)') &
603 'Staleness ratio = 1.0 at BUILD step; decreasing means W is becoming stale'
604 WRITE (iw, '(T2,A)') repeat('-', 56)
605 END IF
606
607 build_succeeded = .true.
608
609 ! Step 8: apply immediately (DIAG C ratio printed via ehfx_full_ref)
610 CALL hfx_ace_apply_projector(qs_env, ks_matrix, rho, energy, &
611 nspins, iw, ehfx_full_ref=ehfx_full)
612
613 CALL timestop(handle)
614
615 END SUBROUTINE hfx_ace_build_projector
616
617! **************************************************************************************************
618!> \brief Apply the stored ACE projector.
619!> \param qs_env ...
620!> \param ks_matrix ...
621!> \param rho ...
622!> \param energy ...
623!> \param nspins ...
624!> \param iw ...
625!> \param ehfx_full_ref ...
626! **************************************************************************************************
627 SUBROUTINE hfx_ace_apply_projector(qs_env, ks_matrix, rho, energy, &
628 nspins, iw, ehfx_full_ref)
629
630 TYPE(qs_environment_type), POINTER :: qs_env
631 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
632 TYPE(qs_rho_type), POINTER :: rho
633 TYPE(qs_energy_type), POINTER :: energy
634 INTEGER, INTENT(IN) :: nspins, iw
635 REAL(dp), INTENT(IN), OPTIONAL :: ehfx_full_ref
636
637 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ace_apply_projector'
638
639 INTEGER :: handle, ispin, nao, nao_d, nmo_d, nocc, &
640 nocc_d
641 LOGICAL :: do_admm
642 REAL(dp) :: ehfx_ace, frob_a, stale_norm, trace_val
643 TYPE(admm_type), POINTER :: admm_env
644 TYPE(cp_blacs_env_type), POINTER :: blacs_env
645 TYPE(cp_fm_struct_type), POINTER :: fmstruct, fmstruct_diag
646 TYPE(cp_fm_type) :: a_diag_fm, c_occ_diag, p_fm, pw_fm
647 TYPE(cp_fm_type), POINTER :: mo_coeff_diag
648 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_aux_fit, ks_aux_fit_hfx
649 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, rho_ao
650 TYPE(dft_control_type), POINTER :: dft_control
651 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_diag, mos_diag
652 TYPE(mp_para_env_type), POINTER :: para_env
653 TYPE(qs_rho_type), POINTER :: rho_aux_fit
654
655! ------------------------------------------------------------------
656! DIAG A local variables
657! stale_norm ||W^T C_occ^current||_F summed over spins
658! frob_A scratch for cp_fm_trace
659! C_occ_diag current C_occ redistributed to W layout
660! A_diag_fm nocc x nocc overlap W^T C_occ^current
661! mos_diag primary mos (non-ADMM path)
662! mos_aux_diag auxiliary mos (ADMM path)
663! mo_coeff_diag pointer to the relevant mo_coeff
664! nao_d, nmo_d, nocc_d dimensions from get_mo_set
665! ------------------------------------------------------------------
666
667 CALL timeset(routinen, handle)
668 NULLIFY (blacs_env, para_env, matrix_h, rho_ao, fmstruct)
669 NULLIFY (dft_control, admm_env, ks_aux_fit, ks_aux_fit_hfx, rho_aux_fit)
670 NULLIFY (mos_diag, mos_aux_diag, mo_coeff_diag, fmstruct_diag)
671 cpassert(ALLOCATED(ace_w))
672
673 CALL get_qs_env(qs_env, blacs_env=blacs_env, para_env=para_env, &
674 matrix_h_kp=matrix_h, dft_control=dft_control)
675 do_admm = dft_control%do_admm
676
677 IF (do_admm) THEN
678 CALL get_qs_env(qs_env, admm_env=admm_env)
679 CALL get_admm_env(admm_env, &
680 matrix_ks_aux_fit=ks_aux_fit, &
681 matrix_ks_aux_fit_hfx=ks_aux_fit_hfx, &
682 rho_aux_fit=rho_aux_fit)
683 CALL qs_rho_get(rho_aux_fit, rho_ao_kp=rho_ao)
684 ELSE
685 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
686 END IF
687
688 DO ispin = 1, nspins
689 CALL cp_fm_get_info(ace_w(1, ispin), nrow_global=nao, ncol_global=nocc)
690
691 IF (do_admm) THEN
692 CALL dbcsr_set(ks_matrix(ispin, 1)%matrix, 0.0_dp)
693 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, &
694 matrix_h(1, 1)%matrix, 1.0_dp, 1.0_dp)
695 CALL dbcsr_set(ks_aux_fit(ispin)%matrix, 0.0_dp)
696 CALL cp_dbcsr_plus_fm_fm_t( &
697 sparse_matrix=ks_aux_fit(ispin)%matrix, &
698 matrix_v=ace_w(1, ispin), &
699 ncol=nocc, &
700 alpha=-1.0_dp, &
701 keep_sparsity=.true.)
702 CALL dbcsr_add(ks_aux_fit_hfx(ispin)%matrix, &
703 ks_aux_fit(ispin)%matrix, 0.0_dp, 1.0_dp)
704 ELSE
705 CALL dbcsr_set(ks_matrix(ispin, 1)%matrix, 0.0_dp)
706 CALL cp_dbcsr_plus_fm_fm_t( &
707 sparse_matrix=ks_matrix(ispin, 1)%matrix, &
708 matrix_v=ace_w(1, ispin), &
709 ncol=nocc, &
710 alpha=-1.0_dp, &
711 keep_sparsity=.true.)
712 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, &
713 matrix_h(1, 1)%matrix, 1.0_dp, 1.0_dp)
714 END IF
715 END DO
716
717 ! Exchange energy: E_x = -0.5 * sum_spin Tr[ W^T * P * W ]
718 ehfx_ace = 0.0_dp
719 DO ispin = 1, nspins
720 CALL cp_fm_get_info(ace_w(1, ispin), nrow_global=nao, ncol_global=nocc)
721
722 NULLIFY (fmstruct)
723 CALL cp_fm_struct_create(fmstruct, context=blacs_env, para_env=para_env, &
724 nrow_global=nao, ncol_global=nao)
725 CALL cp_fm_create(p_fm, fmstruct, name="P_dense")
726 CALL cp_fm_struct_release(fmstruct)
727 CALL copy_dbcsr_to_fm(rho_ao(ispin, 1)%matrix, p_fm)
728
729 CALL cp_fm_create(pw_fm, ace_w(1, ispin)%matrix_struct, name="PW")
730 CALL parallel_gemm('N', 'N', nao, nocc, nao, &
731 1.0_dp, p_fm, ace_w(1, ispin), 0.0_dp, pw_fm)
732 CALL cp_fm_trace(ace_w(1, ispin), pw_fm, trace_val)
733 ehfx_ace = ehfx_ace - 0.5_dp*trace_val
734
735 CALL cp_fm_release(p_fm)
736 CALL cp_fm_release(pw_fm)
737
738 IF (dbg_energy .AND. iw > 0) &
739 WRITE (iw, '(T4,A,I4,A,F20.10)') &
740 'ispin=', ispin, ' E_x(ACE) += ', -0.5_dp*trace_val
741 END DO
742
743 energy%ex = ehfx_ace
744
745 ! DIAG C: BUILD-step consistency check (printed when ehfx_full_ref present)
746 IF (dbg_energy .AND. iw > 0) THEN
747 WRITE (iw, '(T2,A,F20.10)') 'ACE | E_x(ACE) = ', ehfx_ace
748 IF (PRESENT(ehfx_full_ref)) THEN
749 WRITE (iw, '(T2,A,F20.10)') 'ACE | E_x(full) = ', ehfx_full_ref
750 WRITE (iw, '(T2,A,ES12.4)') 'ACE | |delta| = ', abs(ehfx_ace - ehfx_full_ref)
751 WRITE (iw, '(T2,A)') '(|delta| should be ~0 on BUILD steps; small is good)'
752 END IF
753 END IF
754
755 ! ----------------------------------------------------------------
756 ! DIAG A: projector staleness check.
757 !
758 ! Computes ||W^T C_occ^current||_F (summed over spins) and divides
759 ! by ace_W_ref_norm = ||W^T C_occ^BUILD||_F stored at BUILD time.
760 !
761 ! staleness_ratio:
762 ! 1.0 → C_occ hasn't changed since BUILD; projector is fresh
763 ! < 1 → C_occ has rotated; how much depends on the SCF dynamics
764 ! → 0 → C_occ is orthogonal to the BUILD-time span; W is useless
765 !
766 ! For non-ADMM: C_occ comes from primary mos (nao_orb x nocc).
767 ! For ADMM: C_occ comes from mos_aux_fit (nao_aux x nocc_aux),
768 ! consistent with ace_W dimensions.
769 ! ----------------------------------------------------------------
770 IF (dbg_stale .AND. ace_w_ref_norm > 0.0_dp) THEN
771 stale_norm = 0.0_dp
772 CALL get_qs_env(qs_env, mos=mos_diag)
773
774 DO ispin = 1, nspins
775 CALL cp_fm_get_info(ace_w(1, ispin), nrow_global=nao_d, ncol_global=nocc_d)
776
777 IF (do_admm) THEN
778 CALL get_admm_env(admm_env, mos_aux_fit=mos_aux_diag)
779 IF (mos_aux_diag(ispin)%use_mo_coeff_b) &
780 CALL copy_dbcsr_to_fm(mos_aux_diag(ispin)%mo_coeff_b, &
781 mos_aux_diag(ispin)%mo_coeff)
782 CALL get_mo_set(mos_aux_diag(ispin), mo_coeff=mo_coeff_diag, &
783 nao=nao_d, nmo=nmo_d, homo=nocc_d)
784 ELSE
785 IF (mos_diag(ispin)%use_mo_coeff_b) &
786 CALL copy_dbcsr_to_fm(mos_diag(ispin)%mo_coeff_b, &
787 mos_diag(ispin)%mo_coeff)
788 CALL get_mo_set(mos_diag(ispin), mo_coeff=mo_coeff_diag, &
789 nao=nao_d, nmo=nmo_d, homo=nocc_d)
790 END IF
791
792 NULLIFY (fmstruct_diag)
793 CALL cp_fm_struct_create(fmstruct_diag, context=blacs_env, &
794 para_env=para_env, &
795 nrow_global=nao_d, ncol_global=nocc_d)
796 CALL cp_fm_create(c_occ_diag, fmstruct_diag, name="C_stale")
797 CALL cp_fm_struct_release(fmstruct_diag)
798 CALL cp_fm_to_fm(mo_coeff_diag, c_occ_diag)
799
800 NULLIFY (fmstruct_diag)
801 CALL cp_fm_struct_create(fmstruct_diag, context=blacs_env, &
802 para_env=para_env, &
803 nrow_global=nocc_d, ncol_global=nocc_d)
804 CALL cp_fm_create(a_diag_fm, fmstruct_diag, name="WtC_stale")
805 CALL cp_fm_struct_release(fmstruct_diag)
806
807 CALL parallel_gemm('T', 'N', nocc_d, nocc_d, nao_d, &
808 1.0_dp, ace_w(1, ispin), c_occ_diag, 0.0_dp, a_diag_fm)
809 CALL cp_fm_trace(a_diag_fm, a_diag_fm, frob_a)
810 stale_norm = stale_norm + sqrt(max(frob_a, 0.0_dp))
811
812 CALL cp_fm_release(c_occ_diag)
813 CALL cp_fm_release(a_diag_fm)
814 END DO
815 IF (iw > 0) THEN
816 WRITE (iw, '(/,T2,A)') repeat('-', 56)
817 WRITE (iw, '(T2,A,I6)') 'ACE DIAG A | ace_step_counter = ', ace_step_counter
818 WRITE (iw, '(T4,A,ES12.4)') '||W^T C_occ^current||_F = ', stale_norm
819 WRITE (iw, '(T4,A,ES12.4)') '||W^T C_occ^BUILD||_F (ref) = ', ace_w_ref_norm
820 WRITE (iw, '(T4,A,F10.6)') 'staleness ratio (1=fresh, 0=stale) = ', &
821 stale_norm/max(ace_w_ref_norm, 1.0e-30_dp)
822 WRITE (iw, '(T2,A)') repeat('-', 56)
823 END IF
824 END IF
825
826 CALL timestop(handle)
827
828 END SUBROUTINE hfx_ace_apply_projector
829
830! **************************************************************************************************
831!> \brief Release all ACE storage and reset state flags.
832!> \param iw_opt ...
833! **************************************************************************************************
834 SUBROUTINE hfx_ace_release(iw_opt)
835
836 INTEGER, INTENT(IN), OPTIONAL :: iw_opt
837
838 INTEGER :: i, iw, j
839
840 iw = -1
841 IF (PRESENT(iw_opt)) iw = iw_opt
842
843 IF (ALLOCATED(ace_w)) THEN
844 DO j = 1, SIZE(ace_w, 2)
845 DO i = 1, SIZE(ace_w, 1)
846 IF (ASSOCIATED(ace_w(i, j)%matrix_struct)) CALL cp_fm_release(ace_w(i, j))
847 END DO
848 END DO
849 DEALLOCATE (ace_w)
850 END IF
851
852 ace_is_built = .false.
853 ace_step_counter = 0
854 ace_w_ref_norm = 0.0_dp
855 ace_geo_step = 0
856 ace_dynamic_mode = .false. ! ADDED: reset dynamic mode on release, so it must be explicitly re-enabled for GEO_OPT/MD runs
857
858 IF (iw > 0) WRITE (iw, '(T2,A)') 'ACE | storage released, counters reset'
859
860 END SUBROUTINE hfx_ace_release
861
862 ! **************************************************************************************************
863 !> \brief Mark this run as dynamic (GEO_OPT/MD) so Bypass C fires for geo step 0.
864 !> Call this once from the geo_opt or MD driver before the first SCF.
865 !> \param is_dynamic .TRUE. for GEO_OPT/MD, .FALSE. to reset.
866 ! **************************************************************************************************
867! **************************************************************************************************
868!> \brief ...
869!> \param is_dynamic ...
870! **************************************************************************************************
871 SUBROUTINE hfx_ace_set_dynamic_mode(is_dynamic)
872 LOGICAL, INTENT(IN) :: is_dynamic
873
874 ace_dynamic_mode = is_dynamic
875 END SUBROUTINE hfx_ace_set_dynamic_mode
876
877 ! **************************************************************************************************
878 !> \brief Private helper: call hfx_ks_matrix with or without ext_xc_section.
879 !> \param qs_env ...
880 !> \param ks_matrix ...
881 !> \param rho ...
882 !> \param energy ...
883 !> \param calculate_forces ...
884 !> \param just_energy ...
885 !> \param v_rspace_new ...
886 !> \param v_tau_rspace ...
887 !> \param ext_xc_section ...
888 ! **************************************************************************************************
889! **************************************************************************************************
890!> \brief ...
891!> \param qs_env ...
892!> \param ks_matrix ...
893!> \param rho ...
894!> \param energy ...
895!> \param calculate_forces ...
896!> \param just_energy ...
897!> \param v_rspace_new ...
898!> \param v_tau_rspace ...
899!> \param ext_xc_section ...
900! **************************************************************************************************
901 SUBROUTINE hfx_call(qs_env, ks_matrix, rho, energy, &
902 calculate_forces, just_energy, &
903 v_rspace_new, v_tau_rspace, ext_xc_section)
904
905 TYPE(qs_environment_type), POINTER :: qs_env
906 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
907 TYPE(qs_rho_type), POINTER :: rho
908 TYPE(qs_energy_type), POINTER :: energy
909 LOGICAL, INTENT(IN) :: calculate_forces, just_energy
910 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
911 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
912
913 IF (PRESENT(ext_xc_section)) THEN
914 CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, &
915 calculate_forces, just_energy, &
916 v_rspace_new, v_tau_rspace, &
917 ext_xc_section=ext_xc_section)
918 ELSE
919 CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, &
920 calculate_forces, just_energy, &
921 v_rspace_new, v_tau_rspace)
922 END IF
923
924 END SUBROUTINE hfx_call
925
926END MODULE hfx_ace_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:80
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
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
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::lin2016ace
integer, save, public lin2016ace
Definition bibliography.F:36
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
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_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1141
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
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::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition cp_fm_basic_linalg.F:1730
cp_fm_basic_linalg::cp_fm_triangular_multiply
subroutine, public cp_fm_triangular_multiply(triangular_matrix, matrix_b, side, transpose_tr, invert_tr, uplo_tr, unit_diag_tr, n_rows, n_cols, alpha)
multiplies in place by a triangular matrix: matrix_b = alpha op(triangular_matrix) matrix_b or (if si...
Definition cp_fm_basic_linalg.F:1641
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:63
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
hfx_ace_methods
Adaptively Compressed Exchange (ACE) operator for HFX. Reference: Lin, J. Chem. Theory Comput....
Definition hfx_ace_methods.F:43
hfx_ace_methods::hfx_ace_set_dynamic_mode
subroutine, public hfx_ace_set_dynamic_mode(is_dynamic)
Mark this run as dynamic (GEO_OPT/MD) so Bypass C fires for geo step 0. Call this once from the geo_o...
Definition hfx_ace_methods.F:872
hfx_ace_methods::hfx_ace_release
subroutine, public hfx_ace_release(iw_opt)
Release all ACE storage and reset state flags.
Definition hfx_ace_methods.F:835
hfx_ace_methods::hfx_ace_ks_matrix
subroutine, public hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ace_rebuild_frequency, ext_xc_section)
Main ACE entry point, replacing hfx_ks_matrix in qs_ks_methods.
Definition hfx_ace_methods.F:151
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::hfx_ks_matrix
subroutine, public hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:1142
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
pw_types
Definition pw_types.F:24
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, 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:530
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_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
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:744
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:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:511
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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
scf_control_types::scf_control_type
Definition scf_control_types.F:126