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qs_initial_guess.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines to somehow generate an initial guess
10!> \par History
11!> 2006.03 Moved here from qs_scf.F [Joost VandeVondele]
12! **************************************************************************************************
13MODULE qs_initial_guess
14 USE atom_kind_orbitals, ONLY: calculate_atomic_orbitals
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind,&
17 get_atomic_kind_set
18 USE basis_set_types, ONLY: get_gto_basis_set,&
19 gto_basis_set_type
20 USE cp_control_types, ONLY: dft_control_type
21 USE cp_dbcsr_api, ONLY: &
22 dbcsr_copy, dbcsr_filter, dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_occupation, &
23 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
24 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
25 dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_verify_matrix
26 USE cp_dbcsr_contrib, ONLY: dbcsr_checksum,&
27 dbcsr_dot,&
28 dbcsr_get_diag,&
29 dbcsr_set_diag
30 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
31 copy_fm_to_dbcsr,&
32 cp_dbcsr_sm_fm_multiply,&
33 cp_fm_to_dbcsr_row_template
34 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
35 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
36 cp_fm_struct_get,&
37 cp_fm_struct_release,&
38 cp_fm_struct_type
39 USE cp_fm_types, ONLY: &
40 cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_init_random, cp_fm_release, &
41 cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type
42 USE cp_log_handling, ONLY: cp_get_default_logger,&
43 cp_logger_get_default_io_unit,&
44 cp_logger_type,&
45 cp_to_string
46 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
47 cp_print_key_unit_nr
48 USE external_potential_types, ONLY: all_potential_type,&
49 gth_potential_type,&
50 sgp_potential_type
51 USE hfx_types, ONLY: hfx_type
52 USE input_constants, ONLY: &
53 atomic_guess, core_guess, eht_guess, external_density_guess, history_guess, mopac_guess, &
54 no_guess, random_guess, restart_guess, sparse_guess
55 USE input_cp2k_hfx, ONLY: ri_mo
56 USE input_section_types, ONLY: section_vals_get_subs_vals,&
57 section_vals_type,&
58 section_vals_val_get
59 USE kinds, ONLY: default_path_length,&
60 dp
61 USE kpoint_io, ONLY: read_kpoints_restart
62 USE kpoint_types, ONLY: kpoint_type
63 USE message_passing, ONLY: mp_para_env_type
64 USE particle_methods, ONLY: get_particle_set
65 USE particle_types, ONLY: particle_type
66 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
67 USE qs_cneo_types, ONLY: cneo_potential_type
68 USE qs_density_matrices, ONLY: calculate_density_matrix
69 USE qs_dftb_utils, ONLY: get_dftb_atom_param
70 USE qs_eht_guess, ONLY: calculate_eht_guess
71 USE qs_environment_types, ONLY: get_qs_env,&
72 qs_environment_type
73 USE qs_kind_types, ONLY: get_qs_kind,&
74 get_qs_kind_set,&
75 qs_kind_type
76 USE qs_mo_io, ONLY: read_mo_set_from_restart,&
77 wfn_restart_file_name
78 USE qs_mo_methods, ONLY: make_basis_lowdin,&
79 make_basis_simple,&
80 make_basis_sm
81 USE qs_mo_occupation, ONLY: set_mo_occupation
82 USE qs_mo_types, ONLY: get_mo_set,&
83 mo_set_restrict,&
84 mo_set_type,&
85 reassign_allocated_mos
86 USE qs_mom_methods, ONLY: do_mom_guess
87 USE qs_rho_methods, ONLY: qs_rho_update_rho
88 USE qs_rho_types, ONLY: qs_rho_get,&
89 qs_rho_type
90 USE qs_scf_methods, ONLY: eigensolver,&
91 eigensolver_simple
92 USE qs_scf_types, ONLY: block_davidson_diag_method_nr,&
93 block_krylov_diag_method_nr,&
94 general_diag_method_nr,&
95 ot_diag_method_nr,&
96 qs_scf_env_type
97 USE qs_wf_history_methods, ONLY: wfi_update
98 USE scf_control_types, ONLY: scf_control_type
99 USE util, ONLY: sort
100 USE xtb_types, ONLY: get_xtb_atom_param,&
101 xtb_atom_type
102#include "./base/base_uses.f90"
103
104 IMPLICIT NONE
105
106 PRIVATE
107
108 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_initial_guess'
109
110 PUBLIC :: calculate_first_density_matrix, calculate_mopac_dm
111 PUBLIC :: calculate_atomic_fock_matrix
112
113 TYPE atom_matrix_type
114 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: mat => null()
115 END TYPE atom_matrix_type
116
117CONTAINS
118
119! **************************************************************************************************
120!> \brief can use a variety of methods to come up with an initial
121!> density matrix and optionally an initial wavefunction
122!> \param scf_env SCF environment information
123!> \param qs_env QS environment
124!> \par History
125!> 03.2006 moved here from qs_scf [Joost VandeVondele]
126!> 06.2007 allow to skip the initial guess [jgh]
127!> 08.2014 kpoints [JGH]
128!> 10.2019 tot_corr_zeff, switch_surf_dip [SGh]
129!> \note
130!> badly needs to be split in subroutines each doing one of the possible
131!> schemes
132! **************************************************************************************************
133 SUBROUTINE calculate_first_density_matrix(scf_env, qs_env)
134
135 TYPE(qs_scf_env_type), POINTER :: scf_env
136 TYPE(qs_environment_type), POINTER :: qs_env
137
138 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_first_density_matrix'
139
140 CHARACTER(LEN=default_path_length) :: file_name, filename
141 INTEGER :: atom_a, density_guess, handle, homo, i, iatom, ic, icol, id_nr, ikind, irow, &
142 iseed(4), ispin, istart_col, istart_row, j, last_read, n, n_cols, n_rows, nao, natom, &
143 natoms, natoms_tmp, nblocks, nelectron, nmo, nmo_tmp, not_read, nsgf, nspin, nvec, ounit, &
144 safe_density_guess, size_atomic_kind_set, z
145 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, kind_of, last_sgf
146 INTEGER, DIMENSION(2) :: nelectron_spin
147 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nelec_kind, &
148 sort_kind
149 LOGICAL :: cneo_potential_present, did_guess, do_hfx_ri_mo, do_kpoints, do_std_diag, exist, &
150 has_unit_metric, natom_mismatch, need_mos, need_wm, ofgpw, owns_ortho, print_history_log, &
151 print_log
152 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: buff, buff2
153 REAL(dp), DIMENSION(:, :), POINTER :: pdata
154 REAL(kind=dp) :: checksum, eps, length, maxocc, occ, &
155 rscale, tot_corr_zeff, trps1, zeff
156 REAL(kind=dp), DIMENSION(0:3) :: edftb
157 TYPE(atom_matrix_type), DIMENSION(:), POINTER :: pmat
158 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
159 TYPE(atomic_kind_type), POINTER :: atomic_kind
160 TYPE(cp_fm_struct_type), POINTER :: ao_ao_struct, ao_mo_struct
161 TYPE(cp_fm_type) :: sv
162 TYPE(cp_fm_type), DIMENSION(:), POINTER :: work1
163 TYPE(cp_fm_type), POINTER :: mo_coeff, moa, mob, ortho, work2
164 TYPE(cp_logger_type), POINTER :: logger
165 TYPE(dbcsr_iterator_type) :: iter
166 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: h_core_sparse, matrix_ks, p_rmpv, &
167 s_sparse
168 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, &
169 rho_ao_kp
170 TYPE(dbcsr_type) :: mo_dbcsr, mo_tmp_dbcsr
171 TYPE(dft_control_type), POINTER :: dft_control
172 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
173 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
174 TYPE(kpoint_type), POINTER :: kpoints
175 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array, mos_last_converged
176 TYPE(mp_para_env_type), POINTER :: para_env
177 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
178 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
179 TYPE(qs_kind_type), POINTER :: qs_kind
180 TYPE(qs_rho_type), POINTER :: rho
181 TYPE(scf_control_type), POINTER :: scf_control
182 TYPE(section_vals_type), POINTER :: dft_section, input, subsys_section
183
184 logger => cp_get_default_logger()
185 NULLIFY (atomic_kind, qs_kind, mo_coeff, orb_basis_set, atomic_kind_set, &
186 qs_kind_set, particle_set, ortho, work2, work1, mo_array, s_sparse, &
187 scf_control, dft_control, p_rmpv, para_env, h_core_sparse, matrix_ks, rho, &
188 mos_last_converged)
189 NULLIFY (dft_section, input, subsys_section)
190 NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
191 NULLIFY (moa, mob)
192 NULLIFY (atom_list, elec_conf, kpoints)
193 edftb = 0.0_dp
194 tot_corr_zeff = 0.0_dp
195
196 CALL timeset(routinen, handle)
197
198 CALL get_qs_env(qs_env, &
199 atomic_kind_set=atomic_kind_set, &
200 qs_kind_set=qs_kind_set, &
201 particle_set=particle_set, &
202 mos=mo_array, &
203 matrix_s_kp=matrix_s_kp, &
204 matrix_h_kp=matrix_h_kp, &
205 matrix_ks_kp=matrix_ks_kp, &
206 input=input, &
207 scf_control=scf_control, &
208 dft_control=dft_control, &
209 has_unit_metric=has_unit_metric, &
210 do_kpoints=do_kpoints, &
211 kpoints=kpoints, &
212 rho=rho, &
213 nelectron_spin=nelectron_spin, &
214 para_env=para_env, &
215 x_data=x_data)
216
217 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
218
219 IF (dft_control%switch_surf_dip) THEN
220 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
221 END IF
222
223 ! just initialize the first image, the other density are set to zero
224 DO ispin = 1, dft_control%nspins
225 DO ic = 1, SIZE(rho_ao_kp, 2)
226 CALL dbcsr_set(rho_ao_kp(ispin, ic)%matrix, 0.0_dp)
227 END DO
228 END DO
229 s_sparse => matrix_s_kp(:, 1)
230 h_core_sparse => matrix_h_kp(:, 1)
231 matrix_ks => matrix_ks_kp(:, 1)
232 p_rmpv => rho_ao_kp(:, 1)
233
234 work1 => scf_env%scf_work1
235 work2 => scf_env%scf_work2
236 ortho => scf_env%ortho
237
238 dft_section => section_vals_get_subs_vals(input, "DFT")
239
240 nspin = dft_control%nspins
241 ofgpw = dft_control%qs_control%ofgpw
242 density_guess = scf_control%density_guess
243 ! The cube density initializes the first KS potential. Keep an atomic AO
244 ! density matrix and MO set as auxiliary state until the first regular
245 ! solver step creates a density matrix consistent with that potential.
246 IF (density_guess == external_density_guess) density_guess = atomic_guess
247 do_std_diag = .false.
248
249 do_hfx_ri_mo = .false.
250 IF (ASSOCIATED(x_data)) THEN
251 IF (x_data(1, 1)%do_hfx_ri) THEN
252 IF (x_data(1, 1)%ri_data%flavor == ri_mo) do_hfx_ri_mo = .true.
253 END IF
254 END IF
255
256 IF (ASSOCIATED(scf_env%krylov_space)) do_std_diag = (scf_env%krylov_space%eps_std_diag > 0.0_dp)
257
258 need_mos = scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr .OR. &
259 (scf_env%method == block_krylov_diag_method_nr .AND. .NOT. do_std_diag) &
260 .OR. dft_control%do_admm .OR. do_hfx_ri_mo .OR. &
261 (scf_env%method == block_davidson_diag_method_nr .AND. .NOT. do_kpoints)
262
263 safe_density_guess = atomic_guess
264 IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb) THEN
265 IF (density_guess == atomic_guess) density_guess = mopac_guess
266 safe_density_guess = mopac_guess
267 END IF
268 IF (dft_control%qs_control%xtb) THEN
269 IF (do_kpoints) THEN
270 IF (density_guess == atomic_guess) density_guess = mopac_guess
271 safe_density_guess = mopac_guess
272 ELSE
273 IF (density_guess == atomic_guess) density_guess = core_guess
274 safe_density_guess = core_guess
275 END IF
276 END IF
277
278 IF (scf_control%use_ot .AND. &
279 (.NOT. ((density_guess == random_guess) .OR. &
280 (density_guess == atomic_guess) .OR. &
281 (density_guess == core_guess) .OR. &
282 (density_guess == mopac_guess) .OR. &
283 (density_guess == eht_guess) .OR. &
284 (density_guess == sparse_guess) .OR. &
285 (((density_guess == restart_guess) .OR. &
286 (density_guess == history_guess)) .AND. &
287 (scf_control%level_shift == 0.0_dp))))) THEN
288 CALL cp_abort(__location__, &
289 "OT needs GUESS ATOMIC / CORE / RANDOM / SPARSE / RESTART / HISTORY RESTART: other options NYI")
290 END IF
291
292 ! if a restart was requested, check that the file exists,
293 ! if not we fall back to an atomic guess. No kidding, the file name should remain
294 ! in sync with read_mo_set_from_restart
295 id_nr = 0
296 IF (density_guess == restart_guess) THEN
297 ! only check existence on I/O node, otherwise if file exists there but
298 ! not on compute nodes, everything goes crazy even though only I/O
299 ! node actually reads the file
300 IF (do_kpoints) THEN
301 IF (para_env%is_source()) THEN
302 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, kp=.true.)
303 END IF
304 ELSE
305 IF (para_env%is_source()) THEN
306 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
307 END IF
308 END IF
309 CALL para_env%bcast(exist)
310 CALL para_env%bcast(file_name)
311 IF (.NOT. exist) THEN
312 CALL cp_warn(__location__, &
313 "User requested to restart the wavefunction from the file named: "// &
314 trim(file_name)//". This file does not exist. Please check the existence of"// &
315 " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
316 " Calculation continues using ATOMIC GUESS. ")
317 density_guess = safe_density_guess
318 END IF
319 ELSE IF (density_guess == history_guess) THEN
320 IF (do_kpoints) THEN
321 cpabort("calculate_first_density_matrix: history_guess not implemented for k-points")
322 END IF
323 IF (para_env%is_source()) THEN
324 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
325 END IF
326 CALL para_env%bcast(exist)
327 CALL para_env%bcast(file_name)
328 nvec = qs_env%wf_history%memory_depth
329 not_read = nvec + 1
330 ! At this level we read the saved backup RESTART files..
331 DO i = 1, nvec
332 j = i - 1
333 filename = trim(file_name)
334 IF (j /= 0) THEN
335 filename = trim(file_name)//".bak-"//adjustl(cp_to_string(j))
336 END IF
337 IF (para_env%is_source()) THEN
338 INQUIRE (file=filename, exist=exist)
339 END IF
340 CALL para_env%bcast(exist)
341 IF ((.NOT. exist) .AND. (i < not_read)) THEN
342 not_read = i
343 END IF
344 END DO
345 IF (not_read == 1) THEN
346 density_guess = restart_guess
347 filename = trim(file_name)
348 IF (para_env%is_source()) INQUIRE (file=filename, exist=exist)
349 CALL para_env%bcast(exist)
350 IF (.NOT. exist) THEN
351 CALL cp_warn(__location__, &
352 "User requested to restart the wavefunction from a series of restart files named: "// &
353 trim(file_name)//" with extensions (.bak-n). These files do not exist."// &
354 " Even trying to switch to a plain restart wave-function failes because the"// &
355 " file named: "//trim(file_name)//" does not exist. Please check the existence of"// &
356 " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
357 " Calculation continues using ATOMIC GUESS. ")
358 density_guess = safe_density_guess
359 END IF
360 END IF
361 last_read = not_read - 1
362 END IF
363
364 did_guess = .false.
365
366 IF (dft_control%correct_el_density_dip) THEN
367 tot_corr_zeff = qs_env%total_zeff_corr
368 IF ((abs(tot_corr_zeff) > 0.0_dp) .AND. (density_guess /= restart_guess)) THEN
369 CALL cp_warn(__location__, &
370 "Use SCF_GUESS RESTART in conjunction with "// &
371 "CORE_CORRECTION /= 0.0 and SURFACE_DIPOLE_CORRECTION TRUE. "// &
372 "It is always advisable to perform SURFACE_DIPOLE_CORRECTION "// &
373 "after a simulation without the surface dipole correction "// &
374 "and using the ensuing wavefunction restart file. ")
375 END IF
376 END IF
377
378 ounit = -1
379 print_log = .false.
380 print_history_log = .false.
381 IF (para_env%is_source()) THEN
382 CALL section_vals_val_get(dft_section, &
383 "SCF%PRINT%RESTART%LOG_PRINT_KEY", &
384 l_val=print_log)
385 CALL section_vals_val_get(dft_section, &
386 "SCF%PRINT%RESTART_HISTORY%LOG_PRINT_KEY", &
387 l_val=print_history_log)
388 IF (print_log .OR. print_history_log) THEN
389 ounit = cp_logger_get_default_io_unit(logger)
390 END IF
391 END IF
392
393 IF (density_guess == restart_guess) THEN
394 IF (ounit > 0) THEN
395 WRITE (unit=ounit, fmt="(/,T2,A)") &
396 "WFN_RESTART| Reading restart file"
397 END IF
398 IF (do_kpoints) THEN
399 natoms = SIZE(particle_set)
400 CALL read_kpoints_restart(rho_ao_kp, kpoints, work1, &
401 natoms, para_env, id_nr, dft_section, natom_mismatch)
402 IF (natom_mismatch) density_guess = safe_density_guess
403 ELSE
404 CALL read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, &
405 id_nr=id_nr, multiplicity=dft_control%multiplicity, &
406 dft_section=dft_section, &
407 natom_mismatch=natom_mismatch, &
408 out_unit=ounit)
409
410 IF (natom_mismatch) THEN
411 density_guess = safe_density_guess
412 ELSE
413 DO ispin = 1, nspin
414 IF (scf_control%level_shift /= 0.0_dp) THEN
415 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
416 CALL cp_fm_to_fm(mo_coeff, ortho)
417 END IF
418
419 ! make all nmo vectors present orthonormal
420 CALL get_mo_set(mo_set=mo_array(ispin), &
421 mo_coeff=mo_coeff, nmo=nmo, homo=homo)
422
423 IF (has_unit_metric) THEN
424 CALL make_basis_simple(mo_coeff, nmo)
425 ELSE IF (dft_control%smear) THEN
426 CALL make_basis_lowdin(vmatrix=mo_coeff, ncol=nmo, &
427 matrix_s=s_sparse(1)%matrix)
428 ELSE
429 ! ortho so that one can restart for different positions (basis sets?)
430 CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
431 END IF
432 ! only alpha spin is kept for restricted
433 IF (dft_control%restricted) EXIT
434 END DO
435 IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
436
437 IF (.NOT. scf_control%diagonalization%mom) THEN
438 IF (dft_control%correct_surf_dip) THEN
439 IF (abs(tot_corr_zeff) > 0.0_dp) THEN
440 CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear, &
441 tot_zeff_corr=tot_corr_zeff)
442 ELSE
443 CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
444 END IF
445 ELSE
446 CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
447 END IF
448 END IF
449
450 DO ispin = 1, nspin
451
452 IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
453 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
454 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
455 END IF !fm->dbcsr
456
457 CALL calculate_density_matrix(mo_array(ispin), &
458 p_rmpv(ispin)%matrix)
459 END DO
460 END IF ! natom_mismatch
461
462 END IF
463
464 ! Maximum Overlap Method
465 IF (scf_control%diagonalization%mom) THEN
466 CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
467 END IF
468
469 did_guess = .true.
470 END IF
471
472 IF (density_guess == history_guess) THEN
473 IF (not_read > 1) THEN
474 IF (ounit > 0) THEN
475 WRITE (unit=ounit, fmt="(/,T2,A)") &
476 "WFN_RESTART| Reading restart file history"
477 END IF
478 DO i = 1, last_read
479 j = last_read - i
480 CALL read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, &
481 id_nr=j, multiplicity=dft_control%multiplicity, &
482 dft_section=dft_section, out_unit=ounit)
483
484 DO ispin = 1, nspin
485 IF (scf_control%level_shift /= 0.0_dp) THEN
486 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
487 CALL cp_fm_to_fm(mo_coeff, ortho)
488 END IF
489
490 ! make all nmo vectors present orthonormal
491 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, nmo=nmo, homo=homo)
492
493 IF (has_unit_metric) THEN
494 CALL make_basis_simple(mo_coeff, nmo)
495 ELSE
496 ! ortho so that one can restart for different positions (basis sets?)
497 CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
498 END IF
499 ! only alpha spin is kept for restricted
500 IF (dft_control%restricted) EXIT
501 END DO
502 IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
503
504 DO ispin = 1, nspin
505 CALL set_mo_occupation(mo_set=mo_array(ispin), &
506 smear=qs_env%scf_control%smear)
507 END DO
508
509 DO ispin = 1, nspin
510 IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
511 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
512 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
513 END IF !fm->dbcsr
514 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
515 END DO
516
517 ! Write to extrapolation pipeline
518 CALL wfi_update(wf_history=qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
519 END DO
520 END IF
521
522 did_guess = .true.
523 END IF
524
525 IF (density_guess == random_guess) THEN
526
527 DO ispin = 1, nspin
528 CALL get_mo_set(mo_set=mo_array(ispin), &
529 mo_coeff=mo_coeff, nmo=nmo)
530 CALL cp_fm_init_random(mo_coeff, nmo)
531 IF (has_unit_metric) THEN
532 CALL make_basis_simple(mo_coeff, nmo)
533 ELSE
534 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
535 END IF
536 ! only alpha spin is kept for restricted
537 IF (dft_control%restricted) EXIT
538 END DO
539 IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
540
541 DO ispin = 1, nspin
542 CALL set_mo_occupation(mo_set=mo_array(ispin), &
543 smear=qs_env%scf_control%smear)
544 END DO
545
546 DO ispin = 1, nspin
547
548 IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
549 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
550 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
551 END IF !fm->dbcsr
552
553 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
554 END DO
555
556 did_guess = .true.
557 END IF
558
559 IF (density_guess == core_guess) THEN
560
561 IF (do_kpoints) THEN
562 cpabort("calculate_first_density_matrix: core_guess not implemented for k-points")
563 END IF
564
565 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
566 IF (cneo_potential_present) THEN
567 cpabort("calculate_first_density_matrix: core_guess not implemented for CNEO")
568 END IF
569
570 owns_ortho = .false.
571 IF (.NOT. ASSOCIATED(work1)) THEN
572 need_wm = .true.
573 cpassert(.NOT. ASSOCIATED(work2))
574 cpassert(.NOT. ASSOCIATED(ortho))
575 ELSE
576 need_wm = .false.
577 cpassert(ASSOCIATED(work2))
578 IF (.NOT. ASSOCIATED(ortho)) THEN
579 ALLOCATE (ortho)
580 owns_ortho = .true.
581 END IF
582 END IF
583
584 IF (need_wm) THEN
585 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
586 CALL cp_fm_get_info(moa, matrix_struct=ao_mo_struct)
587 CALL cp_fm_struct_get(ao_mo_struct, nrow_global=nao, nrow_block=nblocks)
588 CALL cp_fm_struct_create(fmstruct=ao_ao_struct, &
589 nrow_block=nblocks, &
590 ncol_block=nblocks, &
591 nrow_global=nao, &
592 ncol_global=nao, &
593 template_fmstruct=ao_mo_struct)
594 ALLOCATE (work1(1))
595 ALLOCATE (work2, ortho)
596 CALL cp_fm_create(work1(1), ao_ao_struct)
597 CALL cp_fm_create(work2, ao_ao_struct)
598 CALL cp_fm_create(ortho, ao_ao_struct)
599 CALL copy_dbcsr_to_fm(matrix_s_kp(1, 1)%matrix, ortho)
600 CALL cp_fm_cholesky_decompose(ortho)
601 CALL cp_fm_struct_release(ao_ao_struct)
602 END IF
603
604 ispin = 1
605 ! Load core Hamiltonian into work matrix
606 CALL copy_dbcsr_to_fm(h_core_sparse(1)%matrix, work1(ispin))
607
608 ! Diagonalize the core Hamiltonian matrix and retrieve a first set of
609 ! molecular orbitals (MOs)
610 IF (has_unit_metric) THEN
611 CALL eigensolver_simple(matrix_ks=work1(ispin), &
612 mo_set=mo_array(ispin), &
613 work=work2, &
614 do_level_shift=.false., &
615 level_shift=0.0_dp, &
616 use_jacobi=.false., jacobi_threshold=0._dp)
617 ELSE
618 CALL eigensolver(matrix_ks_fm=work1(ispin), &
619 mo_set=mo_array(ispin), &
620 ortho=ortho, &
621 work=work2, &
622 cholesky_method=scf_env%cholesky_method, &
623 do_level_shift=.false., &
624 level_shift=0.0_dp, &
625 use_jacobi=.false.)
626 END IF
627
628 ! Open shell case: copy alpha MOs to beta MOs
629 IF (nspin == 2) THEN
630 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
631 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mob, nmo=nmo)
632 CALL cp_fm_to_fm(moa, mob, nmo)
633 END IF
634
635 ! Build an initial density matrix (for each spin in the case of
636 ! an open shell calculation) from the first MOs set
637 DO ispin = 1, nspin
638 CALL set_mo_occupation(mo_set=mo_array(ispin), smear=scf_control%smear)
639 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
640 END DO
641
642 ! release intermediate matrices
643 IF (need_wm) THEN
644 CALL cp_fm_release(ortho)
645 CALL cp_fm_release(work2)
646 CALL cp_fm_release(work1(1))
647 DEALLOCATE (ortho, work2)
648 DEALLOCATE (work1)
649 NULLIFY (work1, work2, ortho)
650 ELSE IF (owns_ortho) THEN
651 DEALLOCATE (ortho)
652 END IF
653
654 did_guess = .true.
655 END IF
656
657 IF (density_guess == atomic_guess) THEN
658
659 subsys_section => section_vals_get_subs_vals(input, "SUBSYS")
660 ounit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%KINDS", extension=".Log")
661 IF (ounit > 0) THEN
662 WRITE (unit=ounit, fmt="(/,(T2,A))") &
663 "Atomic guess: The first density matrix is obtained in terms of atomic orbitals", &
664 " and electronic configurations assigned to each atomic kind"
665 END IF
666
667 CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, atomic_kind_set, qs_kind_set, &
668 nspin, nelectron_spin, ounit, para_env)
669
670 DO ispin = 1, nspin
671
672 ! The orbital transformation method (OT) requires not only an
673 ! initial density matrix, but also an initial wavefunction (MO set)
674 IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
675 ! get orbitals later
676 ELSE
677 IF (need_mos) THEN
678
679 IF (dft_control%restricted .AND. (ispin == 2)) THEN
680 CALL mo_set_restrict(mo_array)
681 ELSE
682 CALL get_mo_set(mo_set=mo_array(ispin), &
683 mo_coeff=mo_coeff, &
684 nmo=nmo, nao=nao, homo=homo)
685
686 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
687 CALL cp_fm_init_random(mo_coeff, nmo)
688
689 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
690 ! multiply times PS
691 IF (has_unit_metric) THEN
692 CALL cp_fm_to_fm(mo_coeff, sv)
693 ELSE
694 ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
695 CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
696 END IF
697 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
698
699 CALL cp_fm_release(sv)
700 ! and ortho the result
701 IF (has_unit_metric) THEN
702 CALL make_basis_simple(mo_coeff, nmo)
703 ELSE
704 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
705 END IF
706 END IF
707
708 CALL set_mo_occupation(mo_set=mo_array(ispin), &
709 smear=qs_env%scf_control%smear)
710
711 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
712 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
713
714 CALL calculate_density_matrix(mo_array(ispin), &
715 p_rmpv(ispin)%matrix)
716 END IF
717 ! adjust el_density in case surface_dipole_correction is switched
718 ! on and CORE_CORRECTION is non-zero
719 IF (scf_env%method == general_diag_method_nr) THEN
720 IF (dft_control%correct_surf_dip) THEN
721 IF (abs(tot_corr_zeff) > 0.0_dp) THEN
722 CALL get_mo_set(mo_set=mo_array(ispin), &
723 mo_coeff=mo_coeff, &
724 nmo=nmo, nao=nao, homo=homo)
725
726 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
727 CALL cp_fm_init_random(mo_coeff, nmo)
728
729 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
730 ! multiply times PS
731 IF (has_unit_metric) THEN
732 CALL cp_fm_to_fm(mo_coeff, sv)
733 ELSE
734 ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
735 CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
736 END IF
737 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
738
739 CALL cp_fm_release(sv)
740 ! and ortho the result
741 IF (has_unit_metric) THEN
742 CALL make_basis_simple(mo_coeff, nmo)
743 ELSE
744 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
745 END IF
746
747 CALL set_mo_occupation(mo_set=mo_array(ispin), smear=qs_env%scf_control%smear, &
748 tot_zeff_corr=tot_corr_zeff)
749
750 CALL calculate_density_matrix(mo_array(ispin), &
751 p_rmpv(ispin)%matrix)
752 END IF
753 END IF
754 END IF
755
756 END IF
757
758 END DO
759
760 IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
761 ! We fit a function to the square root of the density
762 CALL qs_rho_update_rho(rho, qs_env)
763 cpassert(1 == 0)
764! CALL cp_fm_create(sv,mo_coeff%matrix_struct,"SV")
765! DO ispin=1,nspin
766! CALL integrate_ppl_rspace(qs%rho%rho_r(ispin),qs_env)
767! CALL cp_cfm_solve(overlap,mos)
768! CALL get_mo_set(mo_set=mo_array(ispin),&
769! mo_coeff=mo_coeff, nmo=nmo, nao=nao)
770! CALL cp_fm_init_random(mo_coeff,nmo)
771! END DO
772! CALL cp_fm_release(sv)
773 END IF
774
775 IF (scf_control%diagonalization%mom) THEN
776 CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
777 END IF
778
779 CALL cp_print_key_finished_output(ounit, logger, subsys_section, &
780 "PRINT%KINDS")
781
782 did_guess = .true.
783 END IF
784
785 IF (density_guess == sparse_guess) THEN
786
787 IF (ofgpw) THEN
788 cpabort("calculate_first_density_matrix: sparse_guess not implemented for OFGPW")
789 END IF
790 IF (.NOT. scf_control%use_ot) THEN
791 cpabort("calculate_first_density_matrix: sparse_guess implemented for OT only")
792 END IF
793 IF (do_kpoints) THEN
794 cpabort("calculate_first_density_matrix: sparse_guess not implemented for k-points")
795 END IF
796
797 eps = 1.0e-5_dp
798
799 ounit = cp_logger_get_default_io_unit(logger)
800 natoms = SIZE(particle_set)
801 ALLOCATE (kind_of(natoms))
802 ALLOCATE (first_sgf(natoms), last_sgf(natoms))
803
804 checksum = dbcsr_checksum(s_sparse(1)%matrix)
805 i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
806 IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
807 CALL dbcsr_filter(s_sparse(1)%matrix, eps)
808 checksum = dbcsr_checksum(s_sparse(1)%matrix)
809 i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
810 IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
811
812 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, &
813 last_sgf=last_sgf)
814 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
815
816 ALLOCATE (pmat(SIZE(atomic_kind_set)))
817
818 rscale = 1._dp
819 IF (nspin == 2) rscale = 0.5_dp
820 DO ikind = 1, SIZE(atomic_kind_set)
821 atomic_kind => atomic_kind_set(ikind)
822 qs_kind => qs_kind_set(ikind)
823 NULLIFY (pmat(ikind)%mat)
824 CALL calculate_atomic_orbitals(atomic_kind, qs_kind, pmat=pmat(ikind)%mat)
825 NULLIFY (atomic_kind)
826 END DO
827
828 DO ispin = 1, nspin
829 CALL get_mo_set(mo_set=mo_array(ispin), &
830 maxocc=maxocc, &
831 nelectron=nelectron)
832 !
833 CALL dbcsr_iterator_start(iter, p_rmpv(ispin)%matrix)
834 DO WHILE (dbcsr_iterator_blocks_left(iter))
835 CALL dbcsr_iterator_next_block(iter, irow, icol, pdata)
836 ikind = kind_of(irow)
837 IF (icol == irow) THEN
838 IF (ispin == 1) THEN
839 pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale + &
840 pmat(ikind)%mat(:, :, 2)*rscale
841 ELSE
842 pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale - &
843 pmat(ikind)%mat(:, :, 2)*rscale
844 END IF
845 END IF
846 END DO
847 CALL dbcsr_iterator_stop(iter)
848
849 !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
850 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
851 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
852 IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
853 ! so far p needs to have the same sparsity as S
854 !CALL dbcsr_filter(p_rmpv(ispin)%matrix, eps)
855 !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
856 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
857 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
858 IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
859
860 CALL dbcsr_dot(p_rmpv(ispin)%matrix, s_sparse(1)%matrix, trps1)
861 rscale = real(nelectron, dp)/trps1
862 CALL dbcsr_scale(p_rmpv(ispin)%matrix, rscale)
863
864 !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
865 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
866 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
867 IF (ounit > 0) WRITE (ounit, *) 'P occ', occ, ' checksum', checksum
868 !
869 ! The orbital transformation method (OT) requires not only an
870 ! initial density matrix, but also an initial wavefunction (MO set)
871 IF (dft_control%restricted .AND. (ispin == 2)) THEN
872 CALL mo_set_restrict(mo_array)
873 ELSE
874 CALL get_mo_set(mo_set=mo_array(ispin), &
875 mo_coeff=mo_coeff, &
876 nmo=nmo, nao=nao, homo=homo)
877 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
878
879 n = maxval(last_sgf - first_sgf) + 1
880 size_atomic_kind_set = SIZE(atomic_kind_set)
881
882 ALLOCATE (buff(n, n), sort_kind(size_atomic_kind_set), &
883 nelec_kind(size_atomic_kind_set))
884 !
885 ! sort kind vs nbr electron
886 DO ikind = 1, size_atomic_kind_set
887 atomic_kind => atomic_kind_set(ikind)
888 qs_kind => qs_kind_set(ikind)
889 CALL get_atomic_kind(atomic_kind=atomic_kind, &
890 natom=natom, &
891 atom_list=atom_list, &
892 z=z)
893 CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
894 basis_set=orb_basis_set, zeff=zeff)
895 nelec_kind(ikind) = sum(elec_conf)
896 END DO
897 CALL sort(nelec_kind, size_atomic_kind_set, sort_kind)
898 !
899 ! a -very- naive sparse guess
900 nmo_tmp = nmo
901 natoms_tmp = natoms
902 istart_col = 1
903 iseed(1) = 4; iseed(2) = 3; iseed(3) = 2; iseed(4) = 1 ! set the seed for dlarnv
904 DO i = 1, size_atomic_kind_set
905 ikind = sort_kind(i)
906 atomic_kind => atomic_kind_set(ikind)
907 CALL get_atomic_kind(atomic_kind=atomic_kind, &
908 natom=natom, atom_list=atom_list)
909 DO iatom = 1, natom
910 !
911 atom_a = atom_list(iatom)
912 istart_row = first_sgf(atom_a)
913 n_rows = last_sgf(atom_a) - first_sgf(atom_a) + 1
914 !
915 ! compute the "potential" nbr of states for this atom
916 n_cols = max(int(real(nmo_tmp, dp)/real(natoms_tmp, dp)), 1)
917 IF (n_cols > n_rows) n_cols = n_rows
918 !
919 nmo_tmp = nmo_tmp - n_cols
920 natoms_tmp = natoms_tmp - 1
921 cpassert(nmo_tmp >= 0)
922 cpassert(natoms_tmp >= 0)
923 DO j = 1, n_cols
924 CALL dlarnv(1, iseed, n_rows, buff(1, j))
925 END DO
926 CALL cp_fm_set_submatrix(mo_coeff, buff, istart_row, istart_col, &
927 n_rows, n_cols)
928 istart_col = istart_col + n_cols
929 END DO
930 END DO
931
932 cpassert(istart_col > nmo)
933
934 DEALLOCATE (buff, nelec_kind, sort_kind)
935
936 IF (.false.) THEN
937 ALLOCATE (buff(nao, 1), buff2(nao, 1))
938 DO i = 1, nmo
939 CALL cp_fm_get_submatrix(mo_coeff, buff, 1, i, nao, 1)
940 IF (sum(buff**2) < 1e-10_dp) THEN
941 IF (ounit > 0) THEN
942 WRITE (ounit, *) 'wrong', i, sum(buff**2)
943 END IF
944 END IF
945 length = norm2(buff(:, 1))
946 buff(:, :) = buff(:, :)/length
947 DO j = i + 1, nmo
948 CALL cp_fm_get_submatrix(mo_coeff, buff2, 1, j, nao, 1)
949 length = norm2(buff2(:, 1))
950 buff2(:, :) = buff2(:, :)/length
951 IF (abs(dot_product(buff(:, 1), buff2(:, 1)) - 1.0_dp) < 1e-10_dp) THEN
952 IF (ounit > 0) THEN
953 WRITE (ounit, *) 'wrong2', i, j, dot_product(buff(:, 1), buff2(:, 1))
954 DO ikind = 1, nao
955 IF (abs(mo_coeff%local_data(ikind, i)) > 1e-10_dp) THEN
956 WRITE (ounit, *) 'c1', ikind, mo_coeff%local_data(ikind, i)
957 END IF
958 IF (abs(mo_coeff%local_data(ikind, j)) > 1e-10_dp) THEN
959 WRITE (ounit, *) 'c2', ikind, mo_coeff%local_data(ikind, j)
960 END IF
961 END DO
962 END IF
963 cpabort("Something went wrong with sparse_guess!")
964 END IF
965 END DO
966 END DO
967 DEALLOCATE (buff, buff2)
968
969 END IF
970 !
971 CALL cp_fm_to_dbcsr_row_template(mo_dbcsr, mo_coeff, s_sparse(1)%matrix)
972 !CALL dbcsr_verify_matrix(mo_dbcsr)
973 checksum = dbcsr_checksum(mo_dbcsr)
974
975 occ = dbcsr_get_occupation(mo_dbcsr)
976 IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
977 CALL dbcsr_filter(mo_dbcsr, eps)
978 !CALL dbcsr_verify_matrix(mo_dbcsr)
979 occ = dbcsr_get_occupation(mo_dbcsr)
980 checksum = dbcsr_checksum(mo_dbcsr)
981 IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
982 !
983 ! multiply times PS
984 IF (has_unit_metric) THEN
985 cpabort("has_unit_metric will be removed soon")
986 END IF
987 !
988 ! S*C
989 CALL dbcsr_copy(mo_tmp_dbcsr, mo_dbcsr, name="mo_tmp")
990 CALL dbcsr_multiply("N", "N", 1.0_dp, s_sparse(1)%matrix, mo_dbcsr, &
991 0.0_dp, mo_tmp_dbcsr, &
992 retain_sparsity=.true.)
993 !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
994 checksum = dbcsr_checksum(mo_tmp_dbcsr)
995 occ = dbcsr_get_occupation(mo_tmp_dbcsr)
996 IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
997 CALL dbcsr_filter(mo_tmp_dbcsr, eps)
998 !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
999 checksum = dbcsr_checksum(mo_tmp_dbcsr)
1000 occ = dbcsr_get_occupation(mo_tmp_dbcsr)
1001 IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
1002 !
1003 ! P*SC
1004 ! the destroy is needed for the moment to avoid memory leaks !
1005 ! This one is not needed because _destroy takes care of zeroing.
1006 CALL dbcsr_multiply("N", "N", 1.0_dp, p_rmpv(ispin)%matrix, &
1007 mo_tmp_dbcsr, 0.0_dp, mo_dbcsr)
1008 IF (.false.) CALL dbcsr_verify_matrix(mo_dbcsr)
1009 checksum = dbcsr_checksum(mo_dbcsr)
1010 occ = dbcsr_get_occupation(mo_dbcsr)
1011 IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
1012 CALL dbcsr_filter(mo_dbcsr, eps)
1013 !CALL dbcsr_verify_matrix(mo_dbcsr)
1014 checksum = dbcsr_checksum(mo_dbcsr)
1015 occ = dbcsr_get_occupation(mo_dbcsr)
1016 IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
1017 !
1018 CALL copy_dbcsr_to_fm(mo_dbcsr, mo_coeff)
1019
1020 CALL dbcsr_release(mo_dbcsr)
1021 CALL dbcsr_release(mo_tmp_dbcsr)
1022
1023 ! and ortho the result
1024 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1025 END IF
1026
1027 CALL set_mo_occupation(mo_set=mo_array(ispin), &
1028 smear=qs_env%scf_control%smear)
1029
1030 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1031 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
1032
1033 CALL calculate_density_matrix(mo_array(ispin), &
1034 p_rmpv(ispin)%matrix)
1035 DO ikind = 1, SIZE(atomic_kind_set)
1036 IF (ASSOCIATED(pmat(ikind)%mat)) THEN
1037 DEALLOCATE (pmat(ikind)%mat)
1038 END IF
1039 END DO
1040 END DO
1041
1042 DEALLOCATE (pmat)
1043
1044 DEALLOCATE (kind_of)
1045
1046 DEALLOCATE (first_sgf, last_sgf)
1047
1048 did_guess = .true.
1049 END IF
1050 IF (density_guess == mopac_guess) THEN
1051
1052 CALL calculate_mopac_dm(p_rmpv, s_sparse(1)%matrix, has_unit_metric, dft_control, &
1053 particle_set, atomic_kind_set, qs_kind_set, &
1054 nspin, nelectron_spin, para_env)
1055
1056 DO ispin = 1, nspin
1057 ! The orbital transformation method (OT) requires not only an
1058 ! initial density matrix, but also an initial wavefunction (MO set)
1059 IF (need_mos) THEN
1060 IF (dft_control%restricted .AND. (ispin == 2)) THEN
1061 CALL mo_set_restrict(mo_array)
1062 ELSE
1063 CALL get_mo_set(mo_set=mo_array(ispin), &
1064 mo_coeff=mo_coeff, &
1065 nmo=nmo, homo=homo)
1066 CALL cp_fm_init_random(mo_coeff, nmo)
1067 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
1068 ! multiply times PS
1069 IF (has_unit_metric) THEN
1070 CALL cp_fm_to_fm(mo_coeff, sv)
1071 ELSE
1072 CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
1073 END IF
1074 ! here we could easily multiply with the diag that we actually have replicated already
1075 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
1076 CALL cp_fm_release(sv)
1077 ! and ortho the result
1078 IF (has_unit_metric) THEN
1079 CALL make_basis_simple(mo_coeff, nmo)
1080 ELSE
1081 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1082 END IF
1083 END IF
1084
1085 CALL set_mo_occupation(mo_set=mo_array(ispin), &
1086 smear=qs_env%scf_control%smear)
1087 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1088 mo_array(ispin)%mo_coeff_b)
1089
1090 CALL calculate_density_matrix(mo_array(ispin), &
1091 p_rmpv(ispin)%matrix)
1092 END IF
1093 END DO
1094
1095 did_guess = .true.
1096 END IF
1097 !
1098 ! EHT guess (gfn0-xTB)
1099 IF (density_guess == eht_guess) THEN
1100 CALL calculate_eht_guess(qs_env, mo_array)
1101 DO ispin = 1, nspin
1102 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
1103 END DO
1104 did_guess = .true.
1105 END IF
1106 ! switch_surf_dip [SGh]
1107 IF (dft_control%switch_surf_dip) THEN
1108 DO ispin = 1, nspin
1109 CALL reassign_allocated_mos(mos_last_converged(ispin), &
1110 mo_array(ispin))
1111 END DO
1112 END IF
1113
1114 IF (density_guess == no_guess) THEN
1115 did_guess = .true.
1116 END IF
1117
1118 IF (.NOT. did_guess) THEN
1119 cpabort("An invalid keyword for the initial density guess was specified")
1120 END IF
1121
1122 CALL timestop(handle)
1123
1124 END SUBROUTINE calculate_first_density_matrix
1125
1126! **************************************************************************************************
1127!> \brief returns a block diagonal fock matrix.
1128!> \param matrix_f ...
1129!> \param atomic_kind_set ...
1130!> \param qs_kind_set ...
1131!> \param ounit ...
1132! **************************************************************************************************
1133 SUBROUTINE calculate_atomic_fock_matrix(matrix_f, atomic_kind_set, qs_kind_set, ounit)
1134 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_f
1135 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1136 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1137 INTEGER, INTENT(IN) :: ounit
1138
1139 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_atomic_fock_matrix'
1140
1141 INTEGER :: handle, icol, ikind, irow
1142 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
1143 REAL(dp), DIMENSION(:, :), POINTER :: block
1144 TYPE(atom_matrix_type), ALLOCATABLE, DIMENSION(:) :: fmat
1145 TYPE(atomic_kind_type), POINTER :: atomic_kind
1146 TYPE(dbcsr_iterator_type) :: iter
1147 TYPE(qs_kind_type), POINTER :: qs_kind
1148
1149 CALL timeset(routinen, handle)
1150
1151 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
1152 ALLOCATE (fmat(SIZE(atomic_kind_set)))
1153
1154 ! precompute the atomic blocks for each atomic-kind
1155 DO ikind = 1, SIZE(atomic_kind_set)
1156 atomic_kind => atomic_kind_set(ikind)
1157 qs_kind => qs_kind_set(ikind)
1158 NULLIFY (fmat(ikind)%mat)
1159 IF (ounit > 0) WRITE (unit=ounit, fmt="(/,T2,A)") &
1160 "Calculating atomic Fock matrix for atomic kind: "//trim(atomic_kind%name)
1161
1162 !Currently only ispin=1 is supported
1163 CALL calculate_atomic_orbitals(atomic_kind, qs_kind, iunit=ounit, &
1164 fmat=fmat(ikind)%mat)
1165 END DO
1166
1167 ! zero result matrix
1168 CALL dbcsr_set(matrix_f, 0.0_dp)
1169
1170 ! copy precomputed blocks onto diagonal of result matrix
1171 CALL dbcsr_iterator_start(iter, matrix_f)
1172 DO WHILE (dbcsr_iterator_blocks_left(iter))
1173 CALL dbcsr_iterator_next_block(iter, irow, icol, block)
1174 ikind = kind_of(irow)
1175 IF (icol == irow) block(:, :) = fmat(ikind)%mat(:, :, 1)
1176 END DO
1177 CALL dbcsr_iterator_stop(iter)
1178
1179 ! cleanup
1180 DO ikind = 1, SIZE(atomic_kind_set)
1181 DEALLOCATE (fmat(ikind)%mat)
1182 END DO
1183 DEALLOCATE (fmat)
1184
1185 CALL timestop(handle)
1186
1187 END SUBROUTINE calculate_atomic_fock_matrix
1188
1189! **************************************************************************************************
1190!> \brief returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
1191!> \param pmat ...
1192!> \param matrix_s ...
1193!> \param has_unit_metric ...
1194!> \param dft_control ...
1195!> \param particle_set ...
1196!> \param atomic_kind_set ...
1197!> \param qs_kind_set ...
1198!> \param nspin ...
1199!> \param nelectron_spin ...
1200!> \param para_env ...
1201! **************************************************************************************************
1202 SUBROUTINE calculate_mopac_dm(pmat, matrix_s, has_unit_metric, &
1203 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
1204 nspin, nelectron_spin, para_env)
1205 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: pmat
1206 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s
1207 LOGICAL :: has_unit_metric
1208 TYPE(dft_control_type), POINTER :: dft_control
1209 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1210 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1211 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1212 INTEGER, INTENT(IN) :: nspin
1213 INTEGER, DIMENSION(:), INTENT(IN) :: nelectron_spin
1214 TYPE(mp_para_env_type) :: para_env
1215
1216 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_mopac_dm'
1217
1218 INTEGER :: atom_a, handle, iatom, ikind, iset, &
1219 isgf, isgfa, ishell, ispin, la, maxl, &
1220 maxll, na, nao, natom, ncount, nset, &
1221 nsgf, z
1222 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf
1223 INTEGER, DIMENSION(25) :: laox, naox
1224 INTEGER, DIMENSION(5) :: occupation
1225 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nshell
1226 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, l, last_sgfa
1227 LOGICAL :: has_pot
1228 REAL(kind=dp) :: maxocc, my_sum, nelec, occ, paa, rscale, &
1229 trps1, trps2, yy, zeff
1230 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: econf, pdiag, sdiag
1231 REAL(kind=dp), DIMENSION(0:3) :: edftb
1232 TYPE(all_potential_type), POINTER :: all_potential
1233 TYPE(cneo_potential_type), POINTER :: cneo_potential
1234 TYPE(dbcsr_type), POINTER :: matrix_p
1235 TYPE(gth_potential_type), POINTER :: gth_potential
1236 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1237 TYPE(sgp_potential_type), POINTER :: sgp_potential
1238 TYPE(xtb_atom_type), POINTER :: xtb_kind
1239
1240 CALL timeset(routinen, handle)
1241
1242 DO ispin = 1, nspin
1243 matrix_p => pmat(ispin)%matrix
1244 CALL dbcsr_set(matrix_p, 0.0_dp)
1245 END DO
1246
1247 natom = SIZE(particle_set)
1248 CALL dbcsr_get_info(pmat(1)%matrix, nfullrows_total=nao)
1249 IF (nspin == 1) THEN
1250 maxocc = 2.0_dp
1251 ELSE
1252 maxocc = 1.0_dp
1253 END IF
1254
1255 ALLOCATE (first_sgf(natom))
1256
1257 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf)
1258 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxl)
1259
1260 ALLOCATE (econf(0:maxl))
1261
1262 ALLOCATE (pdiag(nao))
1263 pdiag(:) = 0.0_dp
1264
1265 ALLOCATE (sdiag(nao))
1266 sdiag(:) = 0.0_dp
1267 IF (has_unit_metric) THEN
1268 sdiag(:) = 1.0_dp
1269 ELSE
1270 CALL dbcsr_get_diag(matrix_s, sdiag)
1271 CALL para_env%sum(sdiag)
1272 END IF
1273
1274 ncount = 0
1275 trps1 = 0.0_dp
1276 trps2 = 0.0_dp
1277 pdiag(:) = 0.0_dp
1278
1279 IF (sum(nelectron_spin) /= 0) THEN
1280 DO ikind = 1, SIZE(atomic_kind_set)
1281
1282 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
1283 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1284 all_potential=all_potential, &
1285 gth_potential=gth_potential, &
1286 sgp_potential=sgp_potential, &
1287 cneo_potential=cneo_potential)
1288 has_pot = ASSOCIATED(all_potential) .OR. ASSOCIATED(gth_potential) .OR. &
1289 ASSOCIATED(sgp_potential) .OR. ASSOCIATED(cneo_potential)
1290
1291 IF (dft_control%qs_control%dftb) THEN
1292 CALL get_dftb_atom_param(qs_kind_set(ikind)%dftb_parameter, &
1293 lmax=maxll, occupation=edftb)
1294 maxll = min(maxll, maxl)
1295 econf(0:maxl) = edftb(0:maxl)
1296 ELSE IF (dft_control%qs_control%xtb) THEN
1297 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
1298 CALL get_xtb_atom_param(xtb_kind, z=z, natorb=nsgf, nao=naox, lao=laox, occupation=occupation)
1299 ELSE IF (has_pot) THEN
1300 CALL get_atomic_kind(atomic_kind_set(ikind), z=z)
1301 CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1302 maxll = min(SIZE(elec_conf) - 1, maxl)
1303 econf(:) = 0.0_dp
1304 econf(0:maxll) = 0.5_dp*maxocc*real(elec_conf(0:maxll), dp)
1305 ELSE
1306 cycle
1307 END IF
1308
1309 ! MOPAC TYPE GUESS
1310 IF (dft_control%qs_control%dftb) THEN
1311 DO iatom = 1, natom
1312 atom_a = atom_list(iatom)
1313 isgfa = first_sgf(atom_a)
1314 DO la = 0, maxll
1315 SELECT CASE (la)
1316 CASE (0)
1317 pdiag(isgfa) = econf(0)
1318 CASE (1)
1319 pdiag(isgfa + 1) = econf(1)/3._dp
1320 pdiag(isgfa + 2) = econf(1)/3._dp
1321 pdiag(isgfa + 3) = econf(1)/3._dp
1322 CASE (2)
1323 pdiag(isgfa + 4) = econf(2)/5._dp
1324 pdiag(isgfa + 5) = econf(2)/5._dp
1325 pdiag(isgfa + 6) = econf(2)/5._dp
1326 pdiag(isgfa + 7) = econf(2)/5._dp
1327 pdiag(isgfa + 8) = econf(2)/5._dp
1328 CASE (3)
1329 pdiag(isgfa + 9) = econf(3)/7._dp
1330 pdiag(isgfa + 10) = econf(3)/7._dp
1331 pdiag(isgfa + 11) = econf(3)/7._dp
1332 pdiag(isgfa + 12) = econf(3)/7._dp
1333 pdiag(isgfa + 13) = econf(3)/7._dp
1334 pdiag(isgfa + 14) = econf(3)/7._dp
1335 pdiag(isgfa + 15) = econf(3)/7._dp
1336 CASE DEFAULT
1337 cpabort("Only 0, 1, 2, 3 are supported as the value of la")
1338 END SELECT
1339 END DO
1340 END DO
1341 ELSE IF (dft_control%qs_control%xtb) THEN
1342 DO iatom = 1, natom
1343 atom_a = atom_list(iatom)
1344 isgfa = first_sgf(atom_a)
1345 IF (z == 1 .AND. nsgf == 2) THEN
1346 ! Hydrogen 2s basis
1347 pdiag(isgfa) = 1.0_dp/real(nspin, dp)
1348 pdiag(isgfa + 1) = 0.0_dp
1349 ELSE
1350 DO isgf = 1, nsgf
1351 na = naox(isgf)
1352 la = laox(isgf)
1353 occ = real(occupation(la + 1), dp)/real(2*la + 1, dp)
1354 occ = occ/real(nspin, dp)
1355 pdiag(isgfa + isgf - 1) = occ
1356 END DO
1357 END IF
1358 END DO
1359 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1360 yy = real(dft_control%charge, kind=dp)/real(nao, kind=dp)
1361 DO iatom = 1, natom
1362 atom_a = atom_list(iatom)
1363 isgfa = first_sgf(atom_a)
1364 SELECT CASE (nsgf)
1365 CASE (1) ! s-basis
1366 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1367 CASE (4) ! sp-basis
1368 IF (z == 1) THEN
1369 ! special case: hydrogen with sp basis
1370 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1371 pdiag(isgfa + 1) = 0._dp
1372 pdiag(isgfa + 2) = 0._dp
1373 pdiag(isgfa + 3) = 0._dp
1374 ELSE
1375 pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1376 pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1377 pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1378 pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1379 END IF
1380 CASE (9) ! spd-basis
1381 IF (z < 21 .OR. z > 30 .AND. z < 39 .OR. z > 48 .AND. z < 57) THEN
1382 ! Main Group Element: The "d" shell is formally empty.
1383 pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1384 pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1385 pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1386 pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1387 pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1388 pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1389 pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1390 pdiag(isgfa + 7) = (-yy)*0.5_dp*maxocc
1391 pdiag(isgfa + 8) = (-yy)*0.5_dp*maxocc
1392 ELSE IF (z < 99) THEN
1393 my_sum = zeff - 9.0_dp*yy
1394 ! First, put 2 electrons in the 's' shell
1395 pdiag(isgfa) = (max(0.0_dp, min(my_sum, 2.0_dp)))*0.5_dp*maxocc
1396 my_sum = my_sum - 2.0_dp
1397 IF (my_sum > 0.0_dp) THEN
1398 ! Now put as many electrons as possible into the 'd' shell
1399 pdiag(isgfa + 4) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1400 pdiag(isgfa + 5) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1401 pdiag(isgfa + 6) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1402 pdiag(isgfa + 7) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1403 pdiag(isgfa + 8) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1404 my_sum = max(0.0_dp, my_sum - 10.0_dp)
1405 ! Put the remaining electrons in the 'p' shell
1406 pdiag(isgfa + 1) = (my_sum/3.0_dp)*0.5_dp*maxocc
1407 pdiag(isgfa + 2) = (my_sum/3.0_dp)*0.5_dp*maxocc
1408 pdiag(isgfa + 3) = (my_sum/3.0_dp)*0.5_dp*maxocc
1409 END IF
1410 END IF
1411 CASE DEFAULT
1412 CALL cp_abort(__location__, &
1413 "Only 1 for s-basis, 4 for sp-basis and 9 for spd-basis "// &
1414 "are supported as the value of nsgf in the MOPAC type "// &
1415 "guess for semi-empirical methods")
1416 END SELECT
1417 END DO
1418 ELSE
1419 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1420 nset=nset, &
1421 nshell=nshell, &
1422 l=l, &
1423 first_sgf=first_sgfa, &
1424 last_sgf=last_sgfa)
1425
1426 DO iset = 1, nset
1427 DO ishell = 1, nshell(iset)
1428 la = l(ishell, iset)
1429 nelec = maxocc*real(2*la + 1, dp)
1430 IF (econf(la) > 0.0_dp) THEN
1431 IF (econf(la) >= nelec) THEN
1432 paa = maxocc
1433 econf(la) = econf(la) - nelec
1434 ELSE
1435 paa = maxocc*econf(la)/nelec
1436 econf(la) = 0.0_dp
1437 ncount = ncount + nint(nelec/maxocc)
1438 END IF
1439 DO isgfa = first_sgfa(ishell, iset), last_sgfa(ishell, iset)
1440 DO iatom = 1, natom
1441 atom_a = atom_list(iatom)
1442 isgf = first_sgf(atom_a) + isgfa - 1
1443 pdiag(isgf) = paa
1444 IF (paa == maxocc) THEN
1445 trps1 = trps1 + paa*sdiag(isgf)
1446 ELSE
1447 trps2 = trps2 + paa*sdiag(isgf)
1448 END IF
1449 END DO
1450 END DO
1451 END IF
1452 END DO ! ishell
1453 END DO ! iset
1454 END IF
1455 END DO ! ikind
1456
1457 IF (trps2 == 0.0_dp) THEN
1458 DO isgf = 1, nao
1459 IF (sdiag(isgf) > 0.0_dp) pdiag(isgf) = pdiag(isgf)/sdiag(isgf)
1460 END DO
1461 DO ispin = 1, nspin
1462 IF (nelectron_spin(ispin) /= 0) THEN
1463 rscale = sum(pdiag)/real(nelectron_spin(ispin), dp)
1464 matrix_p => pmat(ispin)%matrix
1465 pdiag = pdiag/rscale
1466 CALL dbcsr_set_diag(matrix_p, pdiag)
1467 pdiag = pdiag*rscale
1468 END IF
1469 END DO
1470 ELSE
1471 DO ispin = 1, nspin
1472 IF (nelectron_spin(ispin) /= 0) THEN
1473 rscale = (real(nelectron_spin(ispin), dp) - trps1)/trps2
1474 DO isgf = 1, nao
1475 IF (pdiag(isgf) < maxocc) pdiag(isgf) = rscale*pdiag(isgf)
1476 END DO
1477 matrix_p => pmat(ispin)%matrix
1478 CALL dbcsr_set_diag(matrix_p, pdiag)
1479 DO isgf = 1, nao
1480 IF (pdiag(isgf) < maxocc) pdiag(isgf) = pdiag(isgf)/rscale
1481 END DO
1482 END IF
1483 END DO
1484 END IF
1485 END IF
1486
1487 DEALLOCATE (econf)
1488
1489 DEALLOCATE (first_sgf)
1490
1491 DEALLOCATE (pdiag)
1492
1493 DEALLOCATE (sdiag)
1494
1495 CALL timestop(handle)
1496
1497 END SUBROUTINE calculate_mopac_dm
1498
1499END MODULE qs_initial_guess
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:50
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_orbitals
subroutine, public calculate_atomic_orbitals(atomic_kind, qs_kind, agrid, iunit, pmat, fmat, density, wavefunction, wfninfo, confine, xc_section, nocc, which_l, which_n, proj_shell_charge, ao_coef)
...
Definition atom_kind_orbitals.F:94
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
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_verify_matrix
subroutine, public dbcsr_verify_matrix(matrix, verbosity, local)
...
Definition cp_dbcsr_api.F:1287
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1188
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1050
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset, transposed)
...
Definition cp_dbcsr_api.F:971
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_get_occupation
real(kind=dp) function, public dbcsr_get_occupation(matrix)
...
Definition cp_dbcsr_api.F:893
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1012
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_get_num_blocks
integer function, public dbcsr_get_num_blocks(matrix)
...
Definition cp_dbcsr_api.F:877
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_set_diag
subroutine, public dbcsr_set_diag(matrix, diag)
Copies the diagonal elements from the given array into the given matrix.
Definition cp_dbcsr_contrib.F:585
cp_dbcsr_contrib::dbcsr_checksum
real(kind=dp) function, public dbcsr_checksum(matrix, pos)
Calculates the checksum of a DBCSR matrix.
Definition cp_dbcsr_contrib.F:628
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_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:799
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm, plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:232
cp_dbcsr_operations::cp_fm_to_dbcsr_row_template
subroutine, public cp_fm_to_dbcsr_row_template(matrix, fm_in, template)
Utility function to copy a specially shaped fm to dbcsr_matrix The result matrix will be the matrix i...
Definition cp_dbcsr_operations.F:1109
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:129
cp_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:61
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_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:444
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:750
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:925
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:452
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:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1073
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:212
input_constants::mopac_guess
integer, parameter, public mopac_guess
Definition input_constants.F:212
input_constants::external_density_guess
integer, parameter, public external_density_guess
Definition input_constants.F:212
input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:212
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:212
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:212
input_constants::random_guess
integer, parameter, public random_guess
Definition input_constants.F:212
input_constants::sparse_guess
integer, parameter, public sparse_guess
Definition input_constants.F:212
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:212
input_constants::eht_guess
integer, parameter, public eht_guess
Definition input_constants.F:212
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::ri_mo
integer, parameter, public ri_mo
Definition input_cp2k_hfx.F:47
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_io
Restart file for k point calculations.
Definition kpoint_io.F:13
kpoint_io::read_kpoints_restart
subroutine, public read_kpoints_restart(denmat, kpoints, fmwork, natom, para_env, id_nr, dft_section, natom_mismatch)
...
Definition kpoint_io.F:309
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis, ncgf)
Get the components of a particle set.
Definition particle_methods.F:123
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_atomic_block
Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:14
qs_atomic_block::calculate_atomic_block_dm
subroutine, public calculate_atomic_block_dm(pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
returns a block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:56
qs_cneo_types
Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877).
Definition qs_cneo_types.F:15
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:124
qs_eht_guess
Generate an initial guess (dm and orb) from EHT calculation.
Definition qs_eht_guess.F:11
qs_eht_guess::calculate_eht_guess
subroutine, public calculate_eht_guess(qs_env, mo_array)
EHT MO guess calclulation.
Definition qs_eht_guess.F:81
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_initial_guess
Routines to somehow generate an initial guess.
Definition qs_initial_guess.F:13
qs_initial_guess::calculate_first_density_matrix
subroutine, public calculate_first_density_matrix(scf_env, qs_env)
can use a variety of methods to come up with an initial density matrix and optionally an initial wave...
Definition qs_initial_guess.F:134
qs_initial_guess::calculate_mopac_dm
subroutine, public calculate_mopac_dm(pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
Definition qs_initial_guess.F:1205
qs_initial_guess::calculate_atomic_fock_matrix
subroutine, public calculate_atomic_fock_matrix(matrix_f, atomic_kind_set, qs_kind_set, ounit)
returns a block diagonal fock matrix.
Definition qs_initial_guess.F:1134
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:491
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:984
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::wfn_restart_file_name
subroutine, public wfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)
...
Definition qs_mo_io.F:458
qs_mo_io::read_mo_set_from_restart
subroutine, public read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
Definition qs_mo_io.F:524
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:356
qs_mo_methods::make_basis_lowdin
subroutine, public make_basis_lowdin(vmatrix, ncol, matrix_s)
return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to kee...
Definition qs_mo_methods.F:300
qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition qs_mo_methods.F:89
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::mo_set_restrict
subroutine, public mo_set_restrict(mo_array, convert_dbcsr)
make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
Definition qs_mo_types.F:319
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_mo_types::reassign_allocated_mos
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
Definition qs_mo_types.F:110
qs_mom_methods
methods for deltaSCF calculations
Definition qs_mom_methods.F:11
qs_mom_methods::do_mom_guess
subroutine, public do_mom_guess(nspins, mos, scf_control, p_rmpv)
initial guess for the maximum overlap method
Definition qs_mom_methods.F:241
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:381
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
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::eigensolver_simple
subroutine, public eigensolver_simple(matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold)
...
Definition qs_scf_methods.F:480
qs_scf_methods::eigensolver
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
Definition qs_scf_methods.F:167
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_diag_method_nr
integer, parameter, public ot_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::block_davidson_diag_method_nr
integer, parameter, public block_davidson_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::block_krylov_diag_method_nr
integer, parameter, public block_krylov_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::general_diag_method_nr
integer, parameter, public general_diag_method_nr
Definition qs_scf_types.F:53
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_update
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
Definition qs_wf_history_methods.F:1989
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
util
All kind of helpful little routines.
Definition util.F:14
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, wall, hen, zeta, xi, kappa0, alpg, occupation, ngauss, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:206
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cp_control_types::dft_control_type
Definition cp_control_types.F:761
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
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
external_potential_types::all_potential_type
Definition external_potential_types.F:70
external_potential_types::gth_potential_type
Definition external_potential_types.F:116
external_potential_types::sgp_potential_type
Definition external_potential_types.F:174
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:514
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:188
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
particle_types::particle_type
Definition particle_types.F:35
qs_cneo_types::cneo_potential_type
Definition qs_cneo_types.F:53
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:99
scf_control_types::scf_control_type
Definition scf_control_types.F:134
xtb_types::xtb_atom_type
Definition xtb_types.F:42