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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 2000-2024 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_operations, ONLY: copy_dbcsr_to_fm,&
22 copy_fm_to_dbcsr,&
23 cp_dbcsr_sm_fm_multiply,&
24 cp_fm_to_dbcsr_row_template
25 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
26 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
27 cp_fm_struct_get,&
28 cp_fm_struct_release,&
29 cp_fm_struct_type
30 USE cp_fm_types, ONLY: &
31 cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_init_random, cp_fm_release, &
32 cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type
33 USE cp_log_handling, ONLY: cp_get_default_logger,&
34 cp_logger_get_default_io_unit,&
35 cp_logger_type,&
36 cp_to_string
37 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
38 cp_print_key_unit_nr
39 USE dbcsr_api, ONLY: &
40 dbcsr_checksum, dbcsr_copy, dbcsr_dot, dbcsr_filter, dbcsr_get_diag, dbcsr_get_num_blocks, &
41 dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
42 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
43 dbcsr_nfullrows_total, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, &
44 dbcsr_set_diag, dbcsr_type, dbcsr_verify_matrix
45 USE external_potential_types, ONLY: all_potential_type,&
46 gth_potential_type,&
47 sgp_potential_type
48 USE hfx_types, ONLY: hfx_type
49 USE input_constants, ONLY: atomic_guess,&
50 core_guess,&
51 history_guess,&
52 mopac_guess,&
53 no_guess,&
54 random_guess,&
55 restart_guess,&
56 sparse_guess
57 USE input_cp2k_hfx, ONLY: ri_mo
58 USE input_section_types, ONLY: section_vals_get_subs_vals,&
59 section_vals_type,&
60 section_vals_val_get
61 USE kinds, ONLY: default_path_length,&
62 dp
63 USE kpoint_io, ONLY: read_kpoints_restart
64 USE kpoint_types, ONLY: kpoint_type
65 USE message_passing, ONLY: mp_para_env_type
66 USE particle_methods, ONLY: get_particle_set
67 USE particle_types, ONLY: particle_type
68 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
69 USE qs_density_matrices, ONLY: calculate_density_matrix
70 USE qs_dftb_utils, ONLY: get_dftb_atom_param
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
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, blk, 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 :: did_guess, do_hfx_ri_mo, do_kpoints, do_std_diag, exist, has_unit_metric, &
150 natom_mismatch, need_mos, need_wm, ofgpw, owns_ortho, print_history_log, print_log
151 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: buff, buff2
152 REAL(dp), DIMENSION(:, :), POINTER :: pdata
153 REAL(kind=dp) :: checksum, eps, length, maxocc, occ, &
154 rscale, tot_corr_zeff, trps1, zeff
155 REAL(kind=dp), DIMENSION(0:3) :: edftb
156 TYPE(atom_matrix_type), DIMENSION(:), POINTER :: pmat
157 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
158 TYPE(atomic_kind_type), POINTER :: atomic_kind
159 TYPE(cp_fm_struct_type), POINTER :: ao_ao_struct, ao_mo_struct
160 TYPE(cp_fm_type) :: sv
161 TYPE(cp_fm_type), DIMENSION(:), POINTER :: work1
162 TYPE(cp_fm_type), POINTER :: mo_coeff, moa, mob, ortho, work2
163 TYPE(cp_logger_type), POINTER :: logger
164 TYPE(dbcsr_iterator_type) :: iter
165 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: h_core_sparse, matrix_ks, p_rmpv, &
166 s_sparse
167 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, &
168 rho_ao_kp
169 TYPE(dbcsr_type) :: mo_dbcsr, mo_tmp_dbcsr
170 TYPE(dft_control_type), POINTER :: dft_control
171 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
172 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
173 TYPE(kpoint_type), POINTER :: kpoints
174 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array, mos_last_converged
175 TYPE(mp_para_env_type), POINTER :: para_env
176 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
177 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
178 TYPE(qs_kind_type), POINTER :: qs_kind
179 TYPE(qs_rho_type), POINTER :: rho
180 TYPE(scf_control_type), POINTER :: scf_control
181 TYPE(section_vals_type), POINTER :: dft_section, input, subsys_section
182
183 logger => cp_get_default_logger()
184 NULLIFY (atomic_kind, qs_kind, mo_coeff, orb_basis_set, atomic_kind_set, &
185 qs_kind_set, particle_set, ortho, work2, work1, mo_array, s_sparse, &
186 scf_control, dft_control, p_rmpv, para_env, h_core_sparse, matrix_ks, rho, &
187 mos_last_converged)
188 NULLIFY (dft_section, input, subsys_section)
189 NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
190 NULLIFY (moa, mob)
191 NULLIFY (atom_list, elec_conf, kpoints)
192 edftb = 0.0_dp
193 tot_corr_zeff = 0.0_dp
194
195 CALL timeset(routinen, handle)
196
197 CALL get_qs_env(qs_env, &
198 atomic_kind_set=atomic_kind_set, &
199 qs_kind_set=qs_kind_set, &
200 particle_set=particle_set, &
201 mos=mo_array, &
202 matrix_s_kp=matrix_s_kp, &
203 matrix_h_kp=matrix_h_kp, &
204 matrix_ks_kp=matrix_ks_kp, &
205 input=input, &
206 scf_control=scf_control, &
207 dft_control=dft_control, &
208 has_unit_metric=has_unit_metric, &
209 do_kpoints=do_kpoints, &
210 kpoints=kpoints, &
211 rho=rho, &
212 nelectron_spin=nelectron_spin, &
213 para_env=para_env, &
214 x_data=x_data)
215
216 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
217
218 IF (dft_control%switch_surf_dip) THEN
219 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
220 END IF
221
222 ! just initialize the first image, the other density are set to zero
223 DO ispin = 1, dft_control%nspins
224 DO ic = 1, SIZE(rho_ao_kp, 2)
225 CALL dbcsr_set(rho_ao_kp(ispin, ic)%matrix, 0.0_dp)
226 END DO
227 END DO
228 s_sparse => matrix_s_kp(:, 1)
229 h_core_sparse => matrix_h_kp(:, 1)
230 matrix_ks => matrix_ks_kp(:, 1)
231 p_rmpv => rho_ao_kp(:, 1)
232
233 work1 => scf_env%scf_work1
234 work2 => scf_env%scf_work2
235 ortho => scf_env%ortho
236
237 dft_section => section_vals_get_subs_vals(input, "DFT")
238
239 nspin = dft_control%nspins
240 ofgpw = dft_control%qs_control%ofgpw
241 density_guess = scf_control%density_guess
242 do_std_diag = .false.
243
244 do_hfx_ri_mo = .false.
245 IF (ASSOCIATED(x_data)) THEN
246 IF (x_data(1, 1)%do_hfx_ri) THEN
247 IF (x_data(1, 1)%ri_data%flavor == ri_mo) do_hfx_ri_mo = .true.
248 END IF
249 END IF
250
251 IF (ASSOCIATED(scf_env%krylov_space)) do_std_diag = (scf_env%krylov_space%eps_std_diag > 0.0_dp)
252
253 need_mos = scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr .OR. &
254 (scf_env%method == block_krylov_diag_method_nr .AND. .NOT. do_std_diag) &
255 .OR. dft_control%do_admm .OR. scf_env%method == block_davidson_diag_method_nr &
256 .OR. do_hfx_ri_mo
257
258 safe_density_guess = atomic_guess
259 IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb) THEN
260 IF (density_guess == atomic_guess) density_guess = mopac_guess
261 safe_density_guess = mopac_guess
262 END IF
263 IF (dft_control%qs_control%xtb) THEN
264 IF (do_kpoints) THEN
265 IF (density_guess == atomic_guess) density_guess = mopac_guess
266 safe_density_guess = mopac_guess
267 ELSE
268 IF (density_guess == atomic_guess) density_guess = core_guess
269 safe_density_guess = core_guess
270 END IF
271 END IF
272
273 IF (scf_control%use_ot .AND. &
274 (.NOT. ((density_guess == random_guess) .OR. &
275 (density_guess == atomic_guess) .OR. &
276 (density_guess == core_guess) .OR. &
277 (density_guess == mopac_guess) .OR. &
278 (density_guess == sparse_guess) .OR. &
279 (((density_guess == restart_guess) .OR. &
280 (density_guess == history_guess)) .AND. &
281 (scf_control%level_shift == 0.0_dp))))) THEN
282 CALL cp_abort(__location__, &
283 "OT needs GUESS ATOMIC / CORE / RANDOM / SPARSE / RESTART / HISTORY RESTART: other options NYI")
284 END IF
285
286 ! if a restart was requested, check that the file exists,
287 ! if not we fall back to an atomic guess. No kidding, the file name should remain
288 ! in sync with read_mo_set_from_restart
289 id_nr = 0
290 IF (density_guess == restart_guess) THEN
291 ! only check existence on I/O node, otherwise if file exists there but
292 ! not on compute nodes, everything goes crazy even though only I/O
293 ! node actually reads the file
294 IF (do_kpoints) THEN
295 IF (para_env%is_source()) THEN
296 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, kp=.true.)
297 END IF
298 ELSE
299 IF (para_env%is_source()) THEN
300 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
301 END IF
302 END IF
303 CALL para_env%bcast(exist)
304 CALL para_env%bcast(file_name)
305 IF (.NOT. exist) THEN
306 CALL cp_warn(__location__, &
307 "User requested to restart the wavefunction from the file named: "// &
308 trim(file_name)//". This file does not exist. Please check the existence of"// &
309 " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
310 " Calculation continues using ATOMIC GUESS. ")
311 density_guess = safe_density_guess
312 END IF
313 ELSE IF (density_guess == history_guess) THEN
314 IF (do_kpoints) THEN
315 cpabort("calculate_first_density_matrix: history_guess not implemented for k-points")
316 END IF
317 IF (para_env%is_source()) THEN
318 CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
319 END IF
320 CALL para_env%bcast(exist)
321 CALL para_env%bcast(file_name)
322 nvec = qs_env%wf_history%memory_depth
323 not_read = nvec + 1
324 ! At this level we read the saved backup RESTART files..
325 DO i = 1, nvec
326 j = i - 1
327 filename = trim(file_name)
328 IF (j /= 0) THEN
329 filename = trim(file_name)//".bak-"//adjustl(cp_to_string(j))
330 END IF
331 IF (para_env%is_source()) &
332 INQUIRE (file=filename, exist=exist)
333 CALL para_env%bcast(exist)
334 IF ((.NOT. exist) .AND. (i < not_read)) THEN
335 not_read = i
336 END IF
337 END DO
338 IF (not_read == 1) THEN
339 density_guess = restart_guess
340 filename = trim(file_name)
341 IF (para_env%is_source()) INQUIRE (file=filename, exist=exist)
342 CALL para_env%bcast(exist)
343 IF (.NOT. exist) THEN
344 CALL cp_warn(__location__, &
345 "User requested to restart the wavefunction from a series of restart files named: "// &
346 trim(file_name)//" with extensions (.bak-n). These files do not exist."// &
347 " Even trying to switch to a plain restart wave-function failes because the"// &
348 " file named: "//trim(file_name)//" does not exist. Please check the existence of"// &
349 " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
350 " Calculation continues using ATOMIC GUESS. ")
351 density_guess = safe_density_guess
352 END IF
353 END IF
354 last_read = not_read - 1
355 END IF
356
357 did_guess = .false.
358
359 IF (dft_control%correct_el_density_dip) THEN
360 tot_corr_zeff = qs_env%total_zeff_corr
361 !WRITE(*,*) "tot_corr_zeff = ", tot_corr_zeff
362 IF ((abs(tot_corr_zeff) > 0.0_dp) .AND. (density_guess /= restart_guess)) THEN
363 CALL cp_warn(__location__, &
364 "Use SCF_GUESS RESTART in conjunction with "// &
365 "CORE_CORRECTION /= 0.0 and SURFACE_DIPOLE_CORRECTION TRUE. "// &
366 "It is always advisable to perform SURFACE_DIPOLE_CORRECTION "// &
367 "after a simulation without the surface dipole correction "// &
368 "and using the ensuing wavefunction restart file. ")
369 END IF
370 END IF
371
372 ounit = -1
373 print_log = .false.
374 print_history_log = .false.
375 IF (para_env%is_source()) THEN
376 CALL section_vals_val_get(dft_section, &
377 "SCF%PRINT%RESTART%LOG_PRINT_KEY", &
378 l_val=print_log)
379 CALL section_vals_val_get(dft_section, &
380 "SCF%PRINT%RESTART_HISTORY%LOG_PRINT_KEY", &
381 l_val=print_history_log)
382 IF (print_log .OR. print_history_log) THEN
383 ounit = cp_logger_get_default_io_unit(logger)
384 END IF
385 END IF
386
387 IF (density_guess == restart_guess) THEN
388 IF (ounit > 0) THEN
389 WRITE (unit=ounit, fmt="(/,T2,A)") &
390 "WFN_RESTART| Reading restart file"
391 END IF
392 IF (do_kpoints) THEN
393 natoms = SIZE(particle_set)
394 CALL read_kpoints_restart(rho_ao_kp, kpoints, work1, &
395 natoms, para_env, id_nr, dft_section, natom_mismatch)
396 IF (natom_mismatch) density_guess = safe_density_guess
397 ELSE
398 CALL read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
399 id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
400 natom_mismatch=natom_mismatch, out_unit=ounit)
401
402 IF (natom_mismatch) THEN
403 density_guess = safe_density_guess
404 ELSE
405 DO ispin = 1, nspin
406 IF (scf_control%level_shift /= 0.0_dp) THEN
407 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
408 CALL cp_fm_to_fm(mo_coeff, ortho)
409 END IF
410
411 ! make all nmo vectors present orthonormal
412 CALL get_mo_set(mo_set=mo_array(ispin), &
413 mo_coeff=mo_coeff, nmo=nmo, homo=homo)
414
415 IF (has_unit_metric) THEN
416 CALL make_basis_simple(mo_coeff, nmo)
417 ELSEIF (dft_control%smear) THEN
418 CALL make_basis_lowdin(vmatrix=mo_coeff, ncol=nmo, &
419 matrix_s=s_sparse(1)%matrix)
420 ELSE
421 ! ortho so that one can restart for different positions (basis sets?)
422 CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
423 END IF
424 ! only alpha spin is kept for restricted
425 IF (dft_control%restricted) EXIT
426 END DO
427 IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
428
429 IF (.NOT. scf_control%diagonalization%mom) THEN
430 IF (dft_control%correct_surf_dip) THEN
431 IF (abs(tot_corr_zeff) > 0.0_dp) THEN
432 CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear, &
433 tot_zeff_corr=tot_corr_zeff)
434 ELSE
435 CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
436 END IF
437 ELSE
438 CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
439 END IF
440 END IF
441
442 DO ispin = 1, nspin
443
444 IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
445 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
446 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
447 END IF !fm->dbcsr
448
449 CALL calculate_density_matrix(mo_array(ispin), &
450 p_rmpv(ispin)%matrix)
451 END DO
452 END IF ! natom_mismatch
453
454 END IF
455
456 ! Maximum Overlap Method
457 IF (scf_control%diagonalization%mom) THEN
458 CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
459 END IF
460
461 did_guess = .true.
462 END IF
463
464 IF (density_guess == history_guess) THEN
465 IF (not_read > 1) THEN
466 IF (ounit > 0) THEN
467 WRITE (unit=ounit, fmt="(/,T2,A)") &
468 "WFN_RESTART| Reading restart file history"
469 END IF
470 DO i = 1, last_read
471 j = last_read - i
472 CALL read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
473 id_nr=j, multiplicity=dft_control%multiplicity, &
474 dft_section=dft_section, out_unit=ounit)
475
476 DO ispin = 1, nspin
477 IF (scf_control%level_shift /= 0.0_dp) THEN
478 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
479 CALL cp_fm_to_fm(mo_coeff, ortho)
480 END IF
481
482 ! make all nmo vectors present orthonormal
483 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, nmo=nmo, homo=homo)
484
485 IF (has_unit_metric) THEN
486 CALL make_basis_simple(mo_coeff, nmo)
487 ELSE
488 ! ortho so that one can restart for different positions (basis sets?)
489 CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
490 END IF
491 ! only alpha spin is kept for restricted
492 IF (dft_control%restricted) EXIT
493 END DO
494 IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
495
496 DO ispin = 1, nspin
497 CALL set_mo_occupation(mo_set=mo_array(ispin), &
498 smear=qs_env%scf_control%smear)
499 END DO
500
501 DO ispin = 1, nspin
502 IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
503 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
504 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
505 END IF !fm->dbcsr
506 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
507 END DO
508
509 ! Write to extrapolation pipeline
510 CALL wfi_update(wf_history=qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
511 END DO
512 END IF
513
514 did_guess = .true.
515 END IF
516
517 IF (density_guess == random_guess) THEN
518
519 DO ispin = 1, nspin
520 CALL get_mo_set(mo_set=mo_array(ispin), &
521 mo_coeff=mo_coeff, nmo=nmo)
522 CALL cp_fm_init_random(mo_coeff, nmo)
523 IF (has_unit_metric) THEN
524 CALL make_basis_simple(mo_coeff, nmo)
525 ELSE
526 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
527 END IF
528 ! only alpha spin is kept for restricted
529 IF (dft_control%restricted) EXIT
530 END DO
531 IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
532
533 DO ispin = 1, nspin
534 CALL set_mo_occupation(mo_set=mo_array(ispin), &
535 smear=qs_env%scf_control%smear)
536 END DO
537
538 DO ispin = 1, nspin
539
540 IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
541 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
542 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
543 END IF !fm->dbcsr
544
545 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
546 END DO
547
548 did_guess = .true.
549 END IF
550
551 IF (density_guess == core_guess) THEN
552
553 IF (do_kpoints) THEN
554 cpabort("calculate_first_density_matrix: core_guess not implemented for k-points")
555 END IF
556
557 owns_ortho = .false.
558 IF (.NOT. ASSOCIATED(work1)) THEN
559 need_wm = .true.
560 cpassert(.NOT. ASSOCIATED(work2))
561 cpassert(.NOT. ASSOCIATED(ortho))
562 ELSE
563 need_wm = .false.
564 cpassert(ASSOCIATED(work2))
565 IF (.NOT. ASSOCIATED(ortho)) THEN
566 ALLOCATE (ortho)
567 owns_ortho = .true.
568 END IF
569 END IF
570
571 IF (need_wm) THEN
572 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
573 CALL cp_fm_get_info(moa, matrix_struct=ao_mo_struct)
574 CALL cp_fm_struct_get(ao_mo_struct, nrow_global=nao, nrow_block=nblocks)
575 CALL cp_fm_struct_create(fmstruct=ao_ao_struct, &
576 nrow_block=nblocks, &
577 ncol_block=nblocks, &
578 nrow_global=nao, &
579 ncol_global=nao, &
580 template_fmstruct=ao_mo_struct)
581 ALLOCATE (work1(1))
582 ALLOCATE (work2, ortho)
583 CALL cp_fm_create(work1(1), ao_ao_struct)
584 CALL cp_fm_create(work2, ao_ao_struct)
585 CALL cp_fm_create(ortho, ao_ao_struct)
586 CALL copy_dbcsr_to_fm(matrix_s_kp(1, 1)%matrix, ortho)
587 CALL cp_fm_cholesky_decompose(ortho)
588 CALL cp_fm_struct_release(ao_ao_struct)
589 END IF
590
591 ispin = 1
592 ! Load core Hamiltonian into work matrix
593 CALL copy_dbcsr_to_fm(h_core_sparse(1)%matrix, work1(ispin))
594
595 ! Diagonalize the core Hamiltonian matrix and retrieve a first set of
596 ! molecular orbitals (MOs)
597 IF (has_unit_metric) THEN
598 CALL eigensolver_simple(matrix_ks=work1(ispin), &
599 mo_set=mo_array(ispin), &
600 work=work2, &
601 do_level_shift=.false., &
602 level_shift=0.0_dp, &
603 use_jacobi=.false., jacobi_threshold=0._dp)
604 ELSE
605 CALL eigensolver(matrix_ks_fm=work1(ispin), &
606 mo_set=mo_array(ispin), &
607 ortho=ortho, &
608 work=work2, &
609 cholesky_method=scf_env%cholesky_method, &
610 do_level_shift=.false., &
611 level_shift=0.0_dp, &
612 use_jacobi=.false.)
613 END IF
614
615 ! Open shell case: copy alpha MOs to beta MOs
616 IF (nspin == 2) THEN
617 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
618 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mob, nmo=nmo)
619 CALL cp_fm_to_fm(moa, mob, nmo)
620 END IF
621
622 ! Build an initial density matrix (for each spin in the case of
623 ! an open shell calculation) from the first MOs set
624 DO ispin = 1, nspin
625 CALL set_mo_occupation(mo_set=mo_array(ispin), smear=scf_control%smear)
626 CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
627 END DO
628
629 ! release intermediate matrices
630 IF (need_wm) THEN
631 CALL cp_fm_release(ortho)
632 CALL cp_fm_release(work2)
633 CALL cp_fm_release(work1(1))
634 DEALLOCATE (ortho, work2)
635 DEALLOCATE (work1)
636 NULLIFY (work1, work2, ortho)
637 ELSE IF (owns_ortho) THEN
638 DEALLOCATE (ortho)
639 END IF
640
641 did_guess = .true.
642 END IF
643
644 IF (density_guess == atomic_guess) THEN
645
646 subsys_section => section_vals_get_subs_vals(input, "SUBSYS")
647 ounit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%KINDS", extension=".Log")
648 IF (ounit > 0) THEN
649 WRITE (unit=ounit, fmt="(/,(T2,A))") &
650 "Atomic guess: The first density matrix is obtained in terms of atomic orbitals", &
651 " and electronic configurations assigned to each atomic kind"
652 END IF
653
654 CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, atomic_kind_set, qs_kind_set, &
655 nspin, nelectron_spin, ounit, para_env)
656
657 DO ispin = 1, nspin
658
659 ! The orbital transformation method (OT) requires not only an
660 ! initial density matrix, but also an initial wavefunction (MO set)
661 IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
662 ! get orbitals later
663 ELSE
664 IF (need_mos) THEN
665
666 IF (dft_control%restricted .AND. (ispin == 2)) THEN
667 CALL mo_set_restrict(mo_array)
668 ELSE
669 CALL get_mo_set(mo_set=mo_array(ispin), &
670 mo_coeff=mo_coeff, &
671 nmo=nmo, nao=nao, homo=homo)
672
673 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
674 CALL cp_fm_init_random(mo_coeff, nmo)
675
676 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
677 ! multiply times PS
678 IF (has_unit_metric) THEN
679 CALL cp_fm_to_fm(mo_coeff, sv)
680 ELSE
681 ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
682 CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
683 END IF
684 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
685
686 CALL cp_fm_release(sv)
687 ! and ortho the result
688 IF (has_unit_metric) THEN
689 CALL make_basis_simple(mo_coeff, nmo)
690 ELSE
691 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
692 END IF
693 END IF
694
695 CALL set_mo_occupation(mo_set=mo_array(ispin), &
696 smear=qs_env%scf_control%smear)
697
698 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
699 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
700
701 CALL calculate_density_matrix(mo_array(ispin), &
702 p_rmpv(ispin)%matrix)
703 END IF
704 ! adjust el_density in case surface_dipole_correction is switched
705 ! on and CORE_CORRECTION is non-zero
706 IF (scf_env%method == general_diag_method_nr) THEN
707 IF (dft_control%correct_surf_dip) THEN
708 IF (abs(tot_corr_zeff) > 0.0_dp) THEN
709 CALL get_mo_set(mo_set=mo_array(ispin), &
710 mo_coeff=mo_coeff, &
711 nmo=nmo, nao=nao, homo=homo)
712
713 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
714 CALL cp_fm_init_random(mo_coeff, nmo)
715
716 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
717 ! multiply times PS
718 IF (has_unit_metric) THEN
719 CALL cp_fm_to_fm(mo_coeff, sv)
720 ELSE
721 ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
722 CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
723 END IF
724 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
725
726 CALL cp_fm_release(sv)
727 ! and ortho the result
728 IF (has_unit_metric) THEN
729 CALL make_basis_simple(mo_coeff, nmo)
730 ELSE
731 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
732 END IF
733
734 CALL set_mo_occupation(mo_set=mo_array(ispin), smear=qs_env%scf_control%smear, &
735 tot_zeff_corr=tot_corr_zeff)
736
737 CALL calculate_density_matrix(mo_array(ispin), &
738 p_rmpv(ispin)%matrix)
739 END IF
740 END IF
741 END IF
742
743 END IF
744
745 END DO
746
747 IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
748 ! We fit a function to the square root of the density
749 CALL qs_rho_update_rho(rho, qs_env)
750 cpassert(1 == 0)
751! CALL cp_fm_create(sv,mo_coeff%matrix_struct,"SV")
752! DO ispin=1,nspin
753! CALL integrate_ppl_rspace(qs%rho%rho_r(ispin),qs_env)
754! CALL cp_cfm_solve(overlap,mos)
755! CALL get_mo_set(mo_set=mo_array(ispin),&
756! mo_coeff=mo_coeff, nmo=nmo, nao=nao)
757! CALL cp_fm_init_random(mo_coeff,nmo)
758! END DO
759! CALL cp_fm_release(sv)
760 END IF
761
762 IF (scf_control%diagonalization%mom) THEN
763 CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
764 END IF
765
766 CALL cp_print_key_finished_output(ounit, logger, subsys_section, &
767 "PRINT%KINDS")
768
769 did_guess = .true.
770 END IF
771
772 IF (density_guess == sparse_guess) THEN
773
774 IF (ofgpw) cpabort("SPARSE_GUESS not implemented for OFGPW")
775 IF (.NOT. scf_control%use_ot) cpabort("OT needed!")
776 IF (do_kpoints) THEN
777 cpabort("calculate_first_density_matrix: sparse_guess not implemented for k-points")
778 END IF
779
780 eps = 1.0e-5_dp
781
782 ounit = cp_logger_get_default_io_unit(logger)
783 natoms = SIZE(particle_set)
784 ALLOCATE (kind_of(natoms))
785 ALLOCATE (first_sgf(natoms), last_sgf(natoms))
786
787 checksum = dbcsr_checksum(s_sparse(1)%matrix)
788 i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
789 IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
790 CALL dbcsr_filter(s_sparse(1)%matrix, eps)
791 checksum = dbcsr_checksum(s_sparse(1)%matrix)
792 i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
793 IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
794
795 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, &
796 last_sgf=last_sgf)
797 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
798
799 ALLOCATE (pmat(SIZE(atomic_kind_set)))
800
801 rscale = 1._dp
802 IF (nspin == 2) rscale = 0.5_dp
803 DO ikind = 1, SIZE(atomic_kind_set)
804 atomic_kind => atomic_kind_set(ikind)
805 qs_kind => qs_kind_set(ikind)
806 NULLIFY (pmat(ikind)%mat)
807 CALL calculate_atomic_orbitals(atomic_kind, qs_kind, pmat=pmat(ikind)%mat)
808 NULLIFY (atomic_kind)
809 END DO
810
811 DO ispin = 1, nspin
812 CALL get_mo_set(mo_set=mo_array(ispin), &
813 maxocc=maxocc, &
814 nelectron=nelectron)
815 !
816 CALL dbcsr_iterator_start(iter, p_rmpv(ispin)%matrix)
817 DO WHILE (dbcsr_iterator_blocks_left(iter))
818 CALL dbcsr_iterator_next_block(iter, irow, icol, pdata, blk)
819 ikind = kind_of(irow)
820 IF (icol .EQ. irow) THEN
821 IF (ispin == 1) THEN
822 pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale + &
823 pmat(ikind)%mat(:, :, 2)*rscale
824 ELSE
825 pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale - &
826 pmat(ikind)%mat(:, :, 2)*rscale
827 END IF
828 END IF
829 END DO
830 CALL dbcsr_iterator_stop(iter)
831
832 !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
833 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
834 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
835 IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
836 ! so far p needs to have the same sparsity as S
837 !CALL dbcsr_filter(p_rmpv(ispin)%matrix, eps)
838 !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
839 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
840 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
841 IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
842
843 CALL dbcsr_dot(p_rmpv(ispin)%matrix, s_sparse(1)%matrix, trps1)
844 rscale = real(nelectron, dp)/trps1
845 CALL dbcsr_scale(p_rmpv(ispin)%matrix, rscale)
846
847 !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
848 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
849 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
850 IF (ounit > 0) WRITE (ounit, *) 'P occ', occ, ' checksum', checksum
851 !
852 ! The orbital transformation method (OT) requires not only an
853 ! initial density matrix, but also an initial wavefunction (MO set)
854 IF (dft_control%restricted .AND. (ispin == 2)) THEN
855 CALL mo_set_restrict(mo_array)
856 ELSE
857 CALL get_mo_set(mo_set=mo_array(ispin), &
858 mo_coeff=mo_coeff, &
859 nmo=nmo, nao=nao, homo=homo)
860 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
861
862 n = maxval(last_sgf - first_sgf) + 1
863 size_atomic_kind_set = SIZE(atomic_kind_set)
864
865 ALLOCATE (buff(n, n), sort_kind(size_atomic_kind_set), &
866 nelec_kind(size_atomic_kind_set))
867 !
868 ! sort kind vs nbr electron
869 DO ikind = 1, size_atomic_kind_set
870 atomic_kind => atomic_kind_set(ikind)
871 qs_kind => qs_kind_set(ikind)
872 CALL get_atomic_kind(atomic_kind=atomic_kind, &
873 natom=natom, &
874 atom_list=atom_list, &
875 z=z)
876 CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
877 basis_set=orb_basis_set, zeff=zeff)
878 nelec_kind(ikind) = sum(elec_conf)
879 END DO
880 CALL sort(nelec_kind, size_atomic_kind_set, sort_kind)
881 !
882 ! a -very- naive sparse guess
883 nmo_tmp = nmo
884 natoms_tmp = natoms
885 istart_col = 1
886 iseed(1) = 4; iseed(2) = 3; iseed(3) = 2; iseed(4) = 1 ! set the seed for dlarnv
887 DO i = 1, size_atomic_kind_set
888 ikind = sort_kind(i)
889 atomic_kind => atomic_kind_set(ikind)
890 CALL get_atomic_kind(atomic_kind=atomic_kind, &
891 natom=natom, atom_list=atom_list)
892 DO iatom = 1, natom
893 !
894 atom_a = atom_list(iatom)
895 istart_row = first_sgf(atom_a)
896 n_rows = last_sgf(atom_a) - first_sgf(atom_a) + 1
897 !
898 ! compute the "potential" nbr of states for this atom
899 n_cols = max(int(real(nmo_tmp, dp)/real(natoms_tmp, dp)), 1)
900 IF (n_cols .GT. n_rows) n_cols = n_rows
901 !
902 nmo_tmp = nmo_tmp - n_cols
903 natoms_tmp = natoms_tmp - 1
904 IF (nmo_tmp .LT. 0 .OR. natoms_tmp .LT. 0) THEN
905 cpabort("Wrong1!")
906 END IF
907 DO j = 1, n_cols
908 CALL dlarnv(1, iseed, n_rows, buff(1, j))
909 END DO
910 CALL cp_fm_set_submatrix(mo_coeff, buff, istart_row, istart_col, &
911 n_rows, n_cols)
912 istart_col = istart_col + n_cols
913 END DO
914 END DO
915
916 IF (istart_col .LE. nmo) THEN
917 cpabort("Wrong2!")
918 END IF
919
920 DEALLOCATE (buff, nelec_kind, sort_kind)
921
922 IF (.false.) THEN
923 ALLOCATE (buff(nao, 1), buff2(nao, 1))
924 DO i = 1, nmo
925 CALL cp_fm_get_submatrix(mo_coeff, buff, 1, i, nao, 1)
926 IF (sum(buff**2) .LT. 1e-10_dp) THEN
927 WRITE (*, *) 'wrong', i, sum(buff**2)
928 END IF
929 length = sqrt(dot_product(buff(:, 1), buff(:, 1)))
930 buff(:, :) = buff(:, :)/length
931 DO j = i + 1, nmo
932 CALL cp_fm_get_submatrix(mo_coeff, buff2, 1, j, nao, 1)
933 length = sqrt(dot_product(buff2(:, 1), buff2(:, 1)))
934 buff2(:, :) = buff2(:, :)/length
935 IF (abs(dot_product(buff(:, 1), buff2(:, 1)) - 1.0_dp) .LT. 1e-10_dp) THEN
936 WRITE (*, *) 'wrong2', i, j, dot_product(buff(:, 1), buff2(:, 1))
937 DO ikind = 1, nao
938 IF (abs(mo_coeff%local_data(ikind, i)) .GT. 1e-10_dp) THEN
939 WRITE (*, *) 'c1', ikind, mo_coeff%local_data(ikind, i)
940 END IF
941 IF (abs(mo_coeff%local_data(ikind, j)) .GT. 1e-10_dp) THEN
942 WRITE (*, *) 'c2', ikind, mo_coeff%local_data(ikind, j)
943 END IF
944 END DO
945 cpabort("")
946 END IF
947 END DO
948 END DO
949 DEALLOCATE (buff, buff2)
950
951 END IF
952 !
953 CALL cp_fm_to_dbcsr_row_template(mo_dbcsr, mo_coeff, s_sparse(1)%matrix)
954 !CALL dbcsr_verify_matrix(mo_dbcsr)
955 checksum = dbcsr_checksum(mo_dbcsr)
956
957 occ = dbcsr_get_occupation(mo_dbcsr)
958 IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
959 CALL dbcsr_filter(mo_dbcsr, eps)
960 !CALL dbcsr_verify_matrix(mo_dbcsr)
961 occ = dbcsr_get_occupation(mo_dbcsr)
962 checksum = dbcsr_checksum(mo_dbcsr)
963 IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
964 !
965 ! multiply times PS
966 IF (has_unit_metric) THEN
967 cpabort("has_unit_metric will be removed soon")
968 END IF
969 !
970 ! S*C
971 CALL dbcsr_copy(mo_tmp_dbcsr, mo_dbcsr, name="mo_tmp")
972 CALL dbcsr_multiply("N", "N", 1.0_dp, s_sparse(1)%matrix, mo_dbcsr, &
973 0.0_dp, mo_tmp_dbcsr, &
974 retain_sparsity=.true.)
975 !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
976 checksum = dbcsr_checksum(mo_tmp_dbcsr)
977 occ = dbcsr_get_occupation(mo_tmp_dbcsr)
978 IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
979 CALL dbcsr_filter(mo_tmp_dbcsr, eps)
980 !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
981 checksum = dbcsr_checksum(mo_tmp_dbcsr)
982 occ = dbcsr_get_occupation(mo_tmp_dbcsr)
983 IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
984 !
985 ! P*SC
986 ! the destroy is needed for the moment to avoid memory leaks !
987 ! This one is not needed because _destroy takes care of zeroing.
988 CALL dbcsr_multiply("N", "N", 1.0_dp, p_rmpv(ispin)%matrix, &
989 mo_tmp_dbcsr, 0.0_dp, mo_dbcsr)
990 IF (.false.) CALL dbcsr_verify_matrix(mo_dbcsr)
991 checksum = dbcsr_checksum(mo_dbcsr)
992 occ = dbcsr_get_occupation(mo_dbcsr)
993 IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
994 CALL dbcsr_filter(mo_dbcsr, eps)
995 !CALL dbcsr_verify_matrix(mo_dbcsr)
996 checksum = dbcsr_checksum(mo_dbcsr)
997 occ = dbcsr_get_occupation(mo_dbcsr)
998 IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
999 !
1000 CALL copy_dbcsr_to_fm(mo_dbcsr, mo_coeff)
1001
1002 CALL dbcsr_release(mo_dbcsr)
1003 CALL dbcsr_release(mo_tmp_dbcsr)
1004
1005 ! and ortho the result
1006 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1007 END IF
1008
1009 CALL set_mo_occupation(mo_set=mo_array(ispin), &
1010 smear=qs_env%scf_control%smear)
1011
1012 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1013 mo_array(ispin)%mo_coeff_b) !fm->dbcsr
1014
1015 CALL calculate_density_matrix(mo_array(ispin), &
1016 p_rmpv(ispin)%matrix)
1017 DO ikind = 1, SIZE(atomic_kind_set)
1018 IF (ASSOCIATED(pmat(ikind)%mat)) THEN
1019 DEALLOCATE (pmat(ikind)%mat)
1020 END IF
1021 END DO
1022 END DO
1023
1024 DEALLOCATE (pmat)
1025
1026 DEALLOCATE (kind_of)
1027
1028 DEALLOCATE (first_sgf, last_sgf)
1029
1030 did_guess = .true.
1031 END IF
1032 IF (density_guess == mopac_guess) THEN
1033
1034 CALL calculate_mopac_dm(p_rmpv, s_sparse(1)%matrix, has_unit_metric, dft_control, &
1035 particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
1036
1037 DO ispin = 1, nspin
1038 ! The orbital transformation method (OT) requires not only an
1039 ! initial density matrix, but also an initial wavefunction (MO set)
1040 IF (need_mos) THEN
1041 IF (dft_control%restricted .AND. (ispin == 2)) THEN
1042 CALL mo_set_restrict(mo_array)
1043 ELSE
1044 CALL get_mo_set(mo_set=mo_array(ispin), &
1045 mo_coeff=mo_coeff, &
1046 nmo=nmo, homo=homo)
1047 CALL cp_fm_init_random(mo_coeff, nmo)
1048 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
1049 ! multiply times PS
1050 IF (has_unit_metric) THEN
1051 CALL cp_fm_to_fm(mo_coeff, sv)
1052 ELSE
1053 CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
1054 END IF
1055 ! here we could easily multiply with the diag that we actually have replicated already
1056 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
1057 CALL cp_fm_release(sv)
1058 ! and ortho the result
1059 IF (has_unit_metric) THEN
1060 CALL make_basis_simple(mo_coeff, nmo)
1061 ELSE
1062 CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1063 END IF
1064 END IF
1065
1066 CALL set_mo_occupation(mo_set=mo_array(ispin), &
1067 smear=qs_env%scf_control%smear)
1068 CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1069 mo_array(ispin)%mo_coeff_b)
1070
1071 CALL calculate_density_matrix(mo_array(ispin), &
1072 p_rmpv(ispin)%matrix)
1073 END IF
1074 END DO
1075
1076 did_guess = .true.
1077 END IF
1078! switch_surf_dip [SGh]
1079 IF (dft_control%switch_surf_dip) THEN
1080 DO ispin = 1, nspin
1081 CALL reassign_allocated_mos(mos_last_converged(ispin), &
1082 mo_array(ispin))
1083 END DO
1084 END IF
1085
1086 IF (density_guess == no_guess) THEN
1087 did_guess = .true.
1088 END IF
1089
1090 IF (.NOT. did_guess) THEN
1091 cpabort("An invalid keyword for the initial density guess was specified")
1092 END IF
1093
1094 CALL timestop(handle)
1095
1096 END SUBROUTINE calculate_first_density_matrix
1097
1098! **************************************************************************************************
1099!> \brief returns a block diagonal fock matrix.
1100!> \param matrix_f ...
1101!> \param atomic_kind_set ...
1102!> \param qs_kind_set ...
1103!> \param ounit ...
1104! **************************************************************************************************
1105 SUBROUTINE calculate_atomic_fock_matrix(matrix_f, atomic_kind_set, qs_kind_set, ounit)
1106 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_f
1107 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1108 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1109 INTEGER, INTENT(IN) :: ounit
1110
1111 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_atomic_fock_matrix'
1112
1113 INTEGER :: handle, icol, ikind, irow
1114 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
1115 REAL(dp), DIMENSION(:, :), POINTER :: block
1116 TYPE(atom_matrix_type), ALLOCATABLE, DIMENSION(:) :: fmat
1117 TYPE(atomic_kind_type), POINTER :: atomic_kind
1118 TYPE(dbcsr_iterator_type) :: iter
1119 TYPE(qs_kind_type), POINTER :: qs_kind
1120
1121 CALL timeset(routinen, handle)
1122
1123 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
1124 ALLOCATE (fmat(SIZE(atomic_kind_set)))
1125
1126 ! precompute the atomic blocks for each atomic-kind
1127 DO ikind = 1, SIZE(atomic_kind_set)
1128 atomic_kind => atomic_kind_set(ikind)
1129 qs_kind => qs_kind_set(ikind)
1130 NULLIFY (fmat(ikind)%mat)
1131 IF (ounit > 0) WRITE (unit=ounit, fmt="(/,T2,A)") &
1132 "Calculating atomic Fock matrix for atomic kind: "//trim(atomic_kind%name)
1133
1134 !Currently only ispin=1 is supported
1135 CALL calculate_atomic_orbitals(atomic_kind, qs_kind, iunit=ounit, &
1136 fmat=fmat(ikind)%mat)
1137 END DO
1138
1139 ! zero result matrix
1140 CALL dbcsr_set(matrix_f, 0.0_dp)
1141
1142 ! copy precomputed blocks onto diagonal of result matrix
1143 CALL dbcsr_iterator_start(iter, matrix_f)
1144 DO WHILE (dbcsr_iterator_blocks_left(iter))
1145 CALL dbcsr_iterator_next_block(iter, irow, icol, block)
1146 ikind = kind_of(irow)
1147 IF (icol .EQ. irow) block(:, :) = fmat(ikind)%mat(:, :, 1)
1148 END DO
1149 CALL dbcsr_iterator_stop(iter)
1150
1151 ! cleanup
1152 DO ikind = 1, SIZE(atomic_kind_set)
1153 DEALLOCATE (fmat(ikind)%mat)
1154 END DO
1155 DEALLOCATE (fmat)
1156
1157 CALL timestop(handle)
1158
1159 END SUBROUTINE calculate_atomic_fock_matrix
1160
1161! **************************************************************************************************
1162!> \brief returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
1163!> \param pmat ...
1164!> \param matrix_s ...
1165!> \param has_unit_metric ...
1166!> \param dft_control ...
1167!> \param particle_set ...
1168!> \param atomic_kind_set ...
1169!> \param qs_kind_set ...
1170!> \param nspin ...
1171!> \param nelectron_spin ...
1172!> \param para_env ...
1173! **************************************************************************************************
1174 SUBROUTINE calculate_mopac_dm(pmat, matrix_s, has_unit_metric, &
1175 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
1176 nspin, nelectron_spin, para_env)
1177 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: pmat
1178 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s
1179 LOGICAL :: has_unit_metric
1180 TYPE(dft_control_type), POINTER :: dft_control
1181 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1182 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1183 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1184 INTEGER, INTENT(IN) :: nspin
1185 INTEGER, DIMENSION(:), INTENT(IN) :: nelectron_spin
1186 TYPE(mp_para_env_type) :: para_env
1187
1188 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_mopac_dm'
1189
1190 INTEGER :: atom_a, handle, iatom, ikind, iset, &
1191 isgf, isgfa, ishell, ispin, la, maxl, &
1192 maxll, na, nao, natom, ncount, nset, &
1193 nsgf, z
1194 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf
1195 INTEGER, DIMENSION(25) :: laox, naox
1196 INTEGER, DIMENSION(5) :: occupation
1197 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nshell
1198 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, l, last_sgfa
1199 LOGICAL :: has_pot
1200 REAL(kind=dp) :: maxocc, my_sum, nelec, occ, paa, rscale, &
1201 trps1, trps2, yy, zeff
1202 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: econf, pdiag, sdiag
1203 REAL(kind=dp), DIMENSION(0:3) :: edftb
1204 TYPE(all_potential_type), POINTER :: all_potential
1205 TYPE(dbcsr_type), POINTER :: matrix_p
1206 TYPE(gth_potential_type), POINTER :: gth_potential
1207 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1208 TYPE(sgp_potential_type), POINTER :: sgp_potential
1209 TYPE(xtb_atom_type), POINTER :: xtb_kind
1210
1211 CALL timeset(routinen, handle)
1212
1213 DO ispin = 1, nspin
1214 matrix_p => pmat(ispin)%matrix
1215 CALL dbcsr_set(matrix_p, 0.0_dp)
1216 END DO
1217
1218 natom = SIZE(particle_set)
1219 nao = dbcsr_nfullrows_total(pmat(1)%matrix)
1220 IF (nspin == 1) THEN
1221 maxocc = 2.0_dp
1222 ELSE
1223 maxocc = 1.0_dp
1224 END IF
1225
1226 ALLOCATE (first_sgf(natom))
1227
1228 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf)
1229 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxl)
1230
1231 ALLOCATE (econf(0:maxl))
1232
1233 ALLOCATE (pdiag(nao))
1234 pdiag(:) = 0.0_dp
1235
1236 ALLOCATE (sdiag(nao))
1237
1238 sdiag(:) = 0.0_dp
1239 IF (has_unit_metric) THEN
1240 sdiag(:) = 1.0_dp
1241 ELSE
1242 CALL dbcsr_get_diag(matrix_s, sdiag)
1243 CALL para_env%sum(sdiag)
1244 END IF
1245
1246 ncount = 0
1247 trps1 = 0.0_dp
1248 trps2 = 0.0_dp
1249 pdiag(:) = 0.0_dp
1250
1251 IF (sum(nelectron_spin) /= 0) THEN
1252 DO ikind = 1, SIZE(atomic_kind_set)
1253
1254 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
1255 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1256 all_potential=all_potential, &
1257 gth_potential=gth_potential, &
1258 sgp_potential=sgp_potential)
1259 has_pot = ASSOCIATED(all_potential) .OR. ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)
1260
1261 IF (dft_control%qs_control%dftb) THEN
1262 CALL get_dftb_atom_param(qs_kind_set(ikind)%dftb_parameter, &
1263 lmax=maxll, occupation=edftb)
1264 maxll = min(maxll, maxl)
1265 econf(0:maxl) = edftb(0:maxl)
1266 ELSEIF (dft_control%qs_control%xtb) THEN
1267 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
1268 CALL get_xtb_atom_param(xtb_kind, z=z, natorb=nsgf, nao=naox, lao=laox, occupation=occupation)
1269 ELSEIF (has_pot) THEN
1270 CALL get_atomic_kind(atomic_kind_set(ikind), z=z)
1271 CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1272 maxll = min(SIZE(elec_conf) - 1, maxl)
1273 econf(:) = 0.0_dp
1274 econf(0:maxll) = 0.5_dp*maxocc*real(elec_conf(0:maxll), dp)
1275 ELSE
1276 cycle
1277 END IF
1278
1279 ! MOPAC TYPE GUESS
1280 IF (dft_control%qs_control%dftb) THEN
1281 DO iatom = 1, natom
1282 atom_a = atom_list(iatom)
1283 isgfa = first_sgf(atom_a)
1284 DO la = 0, maxll
1285 SELECT CASE (la)
1286 CASE (0)
1287 pdiag(isgfa) = econf(0)
1288 CASE (1)
1289 pdiag(isgfa + 1) = econf(1)/3._dp
1290 pdiag(isgfa + 2) = econf(1)/3._dp
1291 pdiag(isgfa + 3) = econf(1)/3._dp
1292 CASE (2)
1293 pdiag(isgfa + 4) = econf(2)/5._dp
1294 pdiag(isgfa + 5) = econf(2)/5._dp
1295 pdiag(isgfa + 6) = econf(2)/5._dp
1296 pdiag(isgfa + 7) = econf(2)/5._dp
1297 pdiag(isgfa + 8) = econf(2)/5._dp
1298 CASE (3)
1299 pdiag(isgfa + 9) = econf(3)/7._dp
1300 pdiag(isgfa + 10) = econf(3)/7._dp
1301 pdiag(isgfa + 11) = econf(3)/7._dp
1302 pdiag(isgfa + 12) = econf(3)/7._dp
1303 pdiag(isgfa + 13) = econf(3)/7._dp
1304 pdiag(isgfa + 14) = econf(3)/7._dp
1305 pdiag(isgfa + 15) = econf(3)/7._dp
1306 CASE DEFAULT
1307 cpabort("")
1308 END SELECT
1309 END DO
1310 END DO
1311 ELSEIF (dft_control%qs_control%xtb) THEN
1312 DO iatom = 1, natom
1313 atom_a = atom_list(iatom)
1314 isgfa = first_sgf(atom_a)
1315 IF (z == 1 .AND. nsgf == 2) THEN
1316 ! Hydrogen 2s basis
1317 pdiag(isgfa) = 1.0_dp
1318 pdiag(isgfa + 1) = 0.0_dp
1319 ELSE
1320 DO isgf = 1, nsgf
1321 na = naox(isgf)
1322 la = laox(isgf)
1323 occ = real(occupation(la + 1), dp)/real(2*la + 1, dp)
1324 pdiag(isgfa + isgf - 1) = occ
1325 END DO
1326 END IF
1327 END DO
1328 ELSEIF (dft_control%qs_control%semi_empirical) THEN
1329 yy = real(dft_control%charge, kind=dp)/real(nao, kind=dp)
1330 DO iatom = 1, natom
1331 atom_a = atom_list(iatom)
1332 isgfa = first_sgf(atom_a)
1333 SELECT CASE (nsgf)
1334 CASE (1) ! s-basis
1335 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1336 CASE (4) ! sp-basis
1337 IF (z == 1) THEN
1338 ! special case: hydrogen with sp basis
1339 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1340 pdiag(isgfa + 1) = 0._dp
1341 pdiag(isgfa + 2) = 0._dp
1342 pdiag(isgfa + 3) = 0._dp
1343 ELSE
1344 pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1345 pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1346 pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1347 pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1348 END IF
1349 CASE (9) ! spd-basis
1350 IF (z < 21 .OR. z > 30 .AND. z < 39 .OR. z > 48 .AND. z < 57) THEN
1351 ! Main Group Element: The "d" shell is formally empty.
1352 pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1353 pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1354 pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1355 pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1356 pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1357 pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1358 pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1359 pdiag(isgfa + 7) = (-yy)*0.5_dp*maxocc
1360 pdiag(isgfa + 8) = (-yy)*0.5_dp*maxocc
1361 ELSE IF (z < 99) THEN
1362 my_sum = zeff - 9.0_dp*yy
1363 ! First, put 2 electrons in the 's' shell
1364 pdiag(isgfa) = (max(0.0_dp, min(my_sum, 2.0_dp)))*0.5_dp*maxocc
1365 my_sum = my_sum - 2.0_dp
1366 IF (my_sum > 0.0_dp) THEN
1367 ! Now put as many electrons as possible into the 'd' shell
1368 pdiag(isgfa + 4) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1369 pdiag(isgfa + 5) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1370 pdiag(isgfa + 6) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1371 pdiag(isgfa + 7) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1372 pdiag(isgfa + 8) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1373 my_sum = max(0.0_dp, my_sum - 10.0_dp)
1374 ! Put the remaining electrons in the 'p' shell
1375 pdiag(isgfa + 1) = (my_sum/3.0_dp)*0.5_dp*maxocc
1376 pdiag(isgfa + 2) = (my_sum/3.0_dp)*0.5_dp*maxocc
1377 pdiag(isgfa + 3) = (my_sum/3.0_dp)*0.5_dp*maxocc
1378 END IF
1379 END IF
1380 CASE DEFAULT
1381 cpabort("")
1382 END SELECT
1383 END DO
1384 ELSE
1385 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1386 nset=nset, &
1387 nshell=nshell, &
1388 l=l, &
1389 first_sgf=first_sgfa, &
1390 last_sgf=last_sgfa)
1391
1392 DO iset = 1, nset
1393 DO ishell = 1, nshell(iset)
1394 la = l(ishell, iset)
1395 nelec = maxocc*real(2*la + 1, dp)
1396 IF (econf(la) > 0.0_dp) THEN
1397 IF (econf(la) >= nelec) THEN
1398 paa = maxocc
1399 econf(la) = econf(la) - nelec
1400 ELSE
1401 paa = maxocc*econf(la)/nelec
1402 econf(la) = 0.0_dp
1403 ncount = ncount + nint(nelec/maxocc)
1404 END IF
1405 DO isgfa = first_sgfa(ishell, iset), last_sgfa(ishell, iset)
1406 DO iatom = 1, natom
1407 atom_a = atom_list(iatom)
1408 isgf = first_sgf(atom_a) + isgfa - 1
1409 pdiag(isgf) = paa
1410 IF (paa == maxocc) THEN
1411 trps1 = trps1 + paa*sdiag(isgf)
1412 ELSE
1413 trps2 = trps2 + paa*sdiag(isgf)
1414 END IF
1415 END DO
1416 END DO
1417 END IF
1418 END DO ! ishell
1419 END DO ! iset
1420 END IF
1421 END DO ! ikind
1422
1423 IF (trps2 == 0.0_dp) THEN
1424 DO isgf = 1, nao
1425 IF (sdiag(isgf) > 0.0_dp) pdiag(isgf) = pdiag(isgf)/sdiag(isgf)
1426 END DO
1427 DO ispin = 1, nspin
1428 IF (nelectron_spin(ispin) /= 0) THEN
1429 matrix_p => pmat(ispin)%matrix
1430 CALL dbcsr_set_diag(matrix_p, pdiag)
1431 END IF
1432 END DO
1433 ELSE
1434 DO ispin = 1, nspin
1435 IF (nelectron_spin(ispin) /= 0) THEN
1436 rscale = (real(nelectron_spin(ispin), dp) - trps1)/trps2
1437 DO isgf = 1, nao
1438 IF (pdiag(isgf) < maxocc) pdiag(isgf) = rscale*pdiag(isgf)
1439 END DO
1440 matrix_p => pmat(ispin)%matrix
1441 CALL dbcsr_set_diag(matrix_p, pdiag)
1442 DO isgf = 1, nao
1443 IF (pdiag(isgf) < maxocc) pdiag(isgf) = pdiag(isgf)/rscale
1444 END DO
1445 END IF
1446 END DO
1447 END IF
1448 END IF
1449
1450 DEALLOCATE (econf)
1451
1452 DEALLOCATE (first_sgf)
1453
1454 DEALLOCATE (pdiag)
1455
1456 DEALLOCATE (sdiag)
1457
1458 CALL timestop(handle)
1459
1460 END SUBROUTINE calculate_mopac_dm
1461
1462END MODULE qs_initial_guess
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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:43
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)
...
Definition atom_kind_orbitals.F:89
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)
...
Definition basis_set_types.F:615
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_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:744
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:208
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:1070
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:118
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:50
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:125
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:409
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:1016
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:768
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:535
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:901
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_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
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
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:803
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:1013
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:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:201
input_constants::mopac_guess
integer, parameter, public mopac_guess
Definition input_constants.F:201
input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:201
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:201
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:201
input_constants::random_guess
integer, parameter, public random_guess
Definition input_constants.F:201
input_constants::sparse_guess
integer, parameter, public sparse_guess
Definition input_constants.F:201
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:201
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:44
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:724
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:1040
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:297
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:23
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)
Get the components of a particle set.
Definition particle_methods.F:98
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:54
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:123
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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:1177
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:1106
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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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, 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, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
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:428
qs_mo_io::read_mo_set_from_restart
subroutine, public read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
Definition qs_mo_io.F:495
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:352
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:298
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:87
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:315
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_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:109
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:240
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:375
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:405
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:168
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:51
qs_scf_types::block_davidson_diag_method_nr
integer, parameter, public block_davidson_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::block_krylov_diag_method_nr
integer, parameter, public block_krylov_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::general_diag_method_nr
integer, parameter, public general_diag_method_nr
Definition qs_scf_types.F:51
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:968
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, hen, zeta, occupation, electronegativity, chmax)
...
Definition xtb_types.F:175
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:71
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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:116
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:172
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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:95
scf_control_types::scf_control_type
Definition scf_control_types.F:122
xtb_types::xtb_atom_type
Definition xtb_types.F:42