Line data Source code
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 : ! **************************************************************************************************
13 : MODULE 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 :
117 : CONTAINS
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 10478 : 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 10478 : INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, kind_of, last_sgf
146 : INTEGER, DIMENSION(2) :: nelectron_spin
147 10478 : INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nelec_kind, &
148 10478 : 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 10478 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: buff, buff2
153 10478 : 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 10478 : TYPE(atom_matrix_type), DIMENSION(:), POINTER :: pmat
158 10478 : 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 10478 : 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 10478 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: h_core_sparse, matrix_ks, p_rmpv, &
167 10478 : s_sparse
168 10478 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, &
169 10478 : 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 10478 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
174 : TYPE(kpoint_type), POINTER :: kpoints
175 10478 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array, mos_last_converged
176 : TYPE(mp_para_env_type), POINTER :: para_env
177 10478 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
178 10478 : 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 20956 : logger => cp_get_default_logger()
185 10478 : NULLIFY (atomic_kind, qs_kind, mo_coeff, orb_basis_set, atomic_kind_set, &
186 10478 : qs_kind_set, particle_set, ortho, work2, work1, mo_array, s_sparse, &
187 10478 : scf_control, dft_control, p_rmpv, para_env, h_core_sparse, matrix_ks, rho, &
188 10478 : mos_last_converged)
189 10478 : NULLIFY (dft_section, input, subsys_section)
190 10478 : NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
191 10478 : NULLIFY (moa, mob)
192 10478 : NULLIFY (atom_list, elec_conf, kpoints)
193 : edftb = 0.0_dp
194 10478 : tot_corr_zeff = 0.0_dp
195 :
196 10478 : 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 10478 : x_data=x_data)
216 :
217 10478 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
218 :
219 10478 : IF (dft_control%switch_surf_dip) THEN
220 2 : 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 22996 : DO ispin = 1, dft_control%nspins
225 229774 : DO ic = 1, SIZE(rho_ao_kp, 2)
226 219296 : CALL dbcsr_set(rho_ao_kp(ispin, ic)%matrix, 0.0_dp)
227 : END DO
228 : END DO
229 10478 : s_sparse => matrix_s_kp(:, 1)
230 10478 : h_core_sparse => matrix_h_kp(:, 1)
231 10478 : matrix_ks => matrix_ks_kp(:, 1)
232 10478 : p_rmpv => rho_ao_kp(:, 1)
233 :
234 10478 : work1 => scf_env%scf_work1
235 10478 : work2 => scf_env%scf_work2
236 10478 : ortho => scf_env%ortho
237 :
238 10478 : dft_section => section_vals_get_subs_vals(input, "DFT")
239 :
240 10478 : nspin = dft_control%nspins
241 10478 : ofgpw = dft_control%qs_control%ofgpw
242 10478 : 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 10478 : IF (density_guess == external_density_guess) density_guess = atomic_guess
247 10478 : do_std_diag = .FALSE.
248 :
249 10478 : do_hfx_ri_mo = .FALSE.
250 10478 : IF (ASSOCIATED(x_data)) THEN
251 1482 : IF (x_data(1, 1)%do_hfx_ri) THEN
252 128 : IF (x_data(1, 1)%ri_data%flavor == ri_mo) do_hfx_ri_mo = .TRUE.
253 : END IF
254 : END IF
255 :
256 10478 : 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 10478 : (scf_env%method == block_davidson_diag_method_nr .AND. .NOT. do_kpoints)
262 :
263 10478 : safe_density_guess = atomic_guess
264 10478 : IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb) THEN
265 1312 : IF (density_guess == atomic_guess) density_guess = mopac_guess
266 : safe_density_guess = mopac_guess
267 : END IF
268 10478 : IF (dft_control%qs_control%xtb) THEN
269 2628 : IF (do_kpoints) THEN
270 1586 : IF (density_guess == atomic_guess) density_guess = mopac_guess
271 : safe_density_guess = mopac_guess
272 : ELSE
273 1042 : IF (density_guess == atomic_guess) density_guess = core_guess
274 : safe_density_guess = core_guess
275 : END IF
276 : END IF
277 :
278 10478 : 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 0 : "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 10478 : id_nr = 0
296 10478 : 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
300 650 : IF (do_kpoints) THEN
301 38 : IF (para_env%is_source()) THEN
302 19 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger, kp=.TRUE.)
303 : END IF
304 : ELSE
305 612 : IF (para_env%is_source()) THEN
306 322 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
307 : END IF
308 : END IF
309 650 : CALL para_env%bcast(exist)
310 650 : CALL para_env%bcast(file_name)
311 650 : 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."// &
316 136 : " Calculation continues using ATOMIC GUESS. ")
317 136 : density_guess = safe_density_guess
318 : END IF
319 9828 : ELSE IF (density_guess == history_guess) THEN
320 4 : IF (do_kpoints) THEN
321 0 : CPABORT("calculate_first_density_matrix: history_guess not implemented for k-points")
322 : END IF
323 4 : IF (para_env%is_source()) THEN
324 2 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
325 : END IF
326 4 : CALL para_env%bcast(exist)
327 4 : CALL para_env%bcast(file_name)
328 4 : nvec = qs_env%wf_history%memory_depth
329 4 : not_read = nvec + 1
330 : ! At this level we read the saved backup RESTART files..
331 10 : DO i = 1, nvec
332 6 : j = i - 1
333 6 : filename = TRIM(file_name)
334 6 : IF (j /= 0) THEN
335 2 : filename = TRIM(file_name)//".bak-"//ADJUSTL(cp_to_string(j))
336 : END IF
337 6 : IF (para_env%is_source()) THEN
338 3 : INQUIRE (FILE=filename, exist=exist)
339 : END IF
340 6 : CALL para_env%bcast(exist)
341 10 : IF ((.NOT. exist) .AND. (i < not_read)) THEN
342 : not_read = i
343 : END IF
344 : END DO
345 4 : IF (not_read == 1) THEN
346 0 : density_guess = restart_guess
347 0 : filename = TRIM(file_name)
348 0 : IF (para_env%is_source()) INQUIRE (FILE=filename, exist=exist)
349 0 : CALL para_env%bcast(exist)
350 0 : 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 0 : " Calculation continues using ATOMIC GUESS. ")
358 0 : density_guess = safe_density_guess
359 : END IF
360 : END IF
361 4 : last_read = not_read - 1
362 : END IF
363 :
364 10478 : did_guess = .FALSE.
365 :
366 10478 : IF (dft_control%correct_el_density_dip) THEN
367 4 : tot_corr_zeff = qs_env%total_zeff_corr
368 4 : 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 4 : "and using the ensuing wavefunction restart file. ")
375 : END IF
376 : END IF
377 :
378 10478 : ounit = -1
379 10478 : print_log = .FALSE.
380 10478 : print_history_log = .FALSE.
381 10478 : IF (para_env%is_source()) THEN
382 : CALL section_vals_val_get(dft_section, &
383 : "SCF%PRINT%RESTART%LOG_PRINT_KEY", &
384 5280 : l_val=print_log)
385 : CALL section_vals_val_get(dft_section, &
386 : "SCF%PRINT%RESTART_HISTORY%LOG_PRINT_KEY", &
387 5280 : l_val=print_history_log)
388 5280 : IF (print_log .OR. print_history_log) THEN
389 16 : ounit = cp_logger_get_default_io_unit(logger)
390 : END IF
391 : END IF
392 :
393 10478 : IF (density_guess == restart_guess) THEN
394 514 : IF (ounit > 0) THEN
395 : WRITE (UNIT=ounit, FMT="(/,T2,A)") &
396 9 : "WFN_RESTART| Reading restart file"
397 : END IF
398 514 : IF (do_kpoints) THEN
399 26 : natoms = SIZE(particle_set)
400 : CALL read_kpoints_restart(rho_ao_kp, kpoints, work1, &
401 26 : natoms, para_env, id_nr, dft_section, natom_mismatch)
402 26 : 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, &
408 488 : out_unit=ounit)
409 :
410 488 : IF (natom_mismatch) THEN
411 : density_guess = safe_density_guess
412 : ELSE
413 1308 : DO ispin = 1, nspin
414 : ! make all nmo vectors present orthonormal
415 : CALL get_mo_set(mo_set=mo_array(ispin), &
416 826 : mo_coeff=mo_coeff, nmo=nmo, homo=homo)
417 :
418 826 : IF (has_unit_metric) THEN
419 4 : CALL make_basis_simple(mo_coeff, nmo)
420 822 : ELSE IF (dft_control%smear) THEN
421 : CALL make_basis_lowdin(vmatrix=mo_coeff, ncol=nmo, &
422 104 : matrix_s=s_sparse(1)%matrix)
423 : ELSE
424 : ! ortho so that one can restart for different positions (basis sets?)
425 718 : CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
426 : END IF
427 : ! only alpha spin is kept for restricted
428 2134 : IF (dft_control%restricted) EXIT
429 : END DO
430 488 : IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
431 :
432 488 : IF (.NOT. scf_control%diagonalization%mom) THEN
433 470 : IF (dft_control%correct_surf_dip) THEN
434 0 : IF (ABS(tot_corr_zeff) > 0.0_dp) THEN
435 : CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear, &
436 0 : tot_zeff_corr=tot_corr_zeff)
437 : ELSE
438 0 : CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
439 : END IF
440 : ELSE
441 470 : CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
442 : END IF
443 : END IF
444 :
445 1320 : DO ispin = 1, nspin
446 :
447 832 : IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
448 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
449 548 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
450 : END IF !fm->dbcsr
451 :
452 : CALL calculate_density_matrix(mo_array(ispin), &
453 1320 : p_rmpv(ispin)%matrix)
454 : END DO
455 : END IF ! natom_mismatch
456 :
457 : END IF
458 :
459 : ! Maximum Overlap Method
460 514 : IF (scf_control%diagonalization%mom) THEN
461 18 : CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
462 : END IF
463 :
464 : did_guess = .TRUE.
465 : END IF
466 :
467 10478 : IF (density_guess == history_guess) THEN
468 4 : IF (not_read > 1) THEN
469 4 : IF (ounit > 0) THEN
470 : WRITE (UNIT=ounit, FMT="(/,T2,A)") &
471 2 : "WFN_RESTART| Reading restart file history"
472 : END IF
473 10 : DO i = 1, last_read
474 6 : j = last_read - i
475 : CALL read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, &
476 : id_nr=j, multiplicity=dft_control%multiplicity, &
477 6 : dft_section=dft_section, out_unit=ounit)
478 :
479 12 : DO ispin = 1, nspin
480 : ! make all nmo vectors present orthonormal
481 6 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, nmo=nmo, homo=homo)
482 :
483 6 : IF (has_unit_metric) THEN
484 0 : CALL make_basis_simple(mo_coeff, nmo)
485 : ELSE
486 : ! ortho so that one can restart for different positions (basis sets?)
487 6 : CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
488 : END IF
489 : ! only alpha spin is kept for restricted
490 18 : IF (dft_control%restricted) EXIT
491 : END DO
492 6 : IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
493 :
494 12 : DO ispin = 1, nspin
495 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
496 12 : smear=qs_env%scf_control%smear)
497 : END DO
498 :
499 12 : DO ispin = 1, nspin
500 6 : IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
501 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
502 4 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
503 : END IF !fm->dbcsr
504 12 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
505 : END DO
506 :
507 : ! Write to extrapolation pipeline
508 10 : CALL wfi_update(wf_history=qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
509 : END DO
510 : END IF
511 :
512 : did_guess = .TRUE.
513 : END IF
514 :
515 10478 : IF (density_guess == random_guess) THEN
516 :
517 48 : DO ispin = 1, nspin
518 : CALL get_mo_set(mo_set=mo_array(ispin), &
519 28 : mo_coeff=mo_coeff, nmo=nmo)
520 28 : CALL cp_fm_init_random(mo_coeff, nmo)
521 28 : IF (has_unit_metric) THEN
522 2 : CALL make_basis_simple(mo_coeff, nmo)
523 : ELSE
524 26 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
525 : END IF
526 : ! only alpha spin is kept for restricted
527 76 : IF (dft_control%restricted) EXIT
528 : END DO
529 20 : IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
530 :
531 48 : DO ispin = 1, nspin
532 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
533 48 : smear=qs_env%scf_control%smear)
534 : END DO
535 :
536 48 : DO ispin = 1, nspin
537 :
538 28 : IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
539 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
540 22 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
541 : END IF !fm->dbcsr
542 :
543 48 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
544 : END DO
545 :
546 : did_guess = .TRUE.
547 : END IF
548 :
549 10478 : IF (density_guess == core_guess) THEN
550 :
551 204 : IF (do_kpoints) THEN
552 0 : CPABORT("calculate_first_density_matrix: core_guess not implemented for k-points")
553 : END IF
554 :
555 204 : CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
556 204 : IF (cneo_potential_present) THEN
557 0 : CPABORT("calculate_first_density_matrix: core_guess not implemented for CNEO")
558 : END IF
559 :
560 204 : owns_ortho = .FALSE.
561 204 : IF (.NOT. ASSOCIATED(work1)) THEN
562 58 : need_wm = .TRUE.
563 58 : CPASSERT(.NOT. ASSOCIATED(work2))
564 58 : CPASSERT(.NOT. ASSOCIATED(ortho))
565 : ELSE
566 146 : need_wm = .FALSE.
567 146 : CPASSERT(ASSOCIATED(work2))
568 146 : IF (.NOT. ASSOCIATED(ortho)) THEN
569 6 : ALLOCATE (ortho)
570 : owns_ortho = .TRUE.
571 : END IF
572 : END IF
573 :
574 : IF (need_wm) THEN
575 58 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
576 58 : CALL cp_fm_get_info(moa, matrix_struct=ao_mo_struct)
577 58 : CALL cp_fm_struct_get(ao_mo_struct, nrow_global=nao, nrow_block=nblocks)
578 : CALL cp_fm_struct_create(fmstruct=ao_ao_struct, &
579 : nrow_block=nblocks, &
580 : ncol_block=nblocks, &
581 : nrow_global=nao, &
582 : ncol_global=nao, &
583 58 : template_fmstruct=ao_mo_struct)
584 116 : ALLOCATE (work1(1))
585 58 : ALLOCATE (work2, ortho)
586 58 : CALL cp_fm_create(work1(1), ao_ao_struct)
587 58 : CALL cp_fm_create(work2, ao_ao_struct)
588 58 : CALL cp_fm_create(ortho, ao_ao_struct)
589 58 : CALL copy_dbcsr_to_fm(matrix_s_kp(1, 1)%matrix, ortho)
590 58 : CALL cp_fm_cholesky_decompose(ortho)
591 174 : CALL cp_fm_struct_release(ao_ao_struct)
592 : END IF
593 :
594 204 : ispin = 1
595 : ! Load core Hamiltonian into work matrix
596 204 : CALL copy_dbcsr_to_fm(h_core_sparse(1)%matrix, work1(ispin))
597 :
598 : ! Diagonalize the core Hamiltonian matrix and retrieve a first set of
599 : ! molecular orbitals (MOs)
600 204 : IF (has_unit_metric) THEN
601 : CALL eigensolver_simple(matrix_ks=work1(ispin), &
602 : mo_set=mo_array(ispin), &
603 : work=work2, &
604 : do_level_shift=.FALSE., &
605 : level_shift=0.0_dp, &
606 6 : use_jacobi=.FALSE., jacobi_threshold=0._dp)
607 : ELSE
608 : CALL eigensolver(matrix_ks_fm=work1(ispin), &
609 : mo_set=mo_array(ispin), &
610 : ortho=ortho, &
611 : work=work2, &
612 : cholesky_method=scf_env%cholesky_method, &
613 : do_level_shift=.FALSE., &
614 : level_shift=0.0_dp, &
615 198 : use_jacobi=.FALSE.)
616 : END IF
617 :
618 : ! Open shell case: copy alpha MOs to beta MOs
619 204 : IF (nspin == 2) THEN
620 32 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
621 32 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mob, nmo=nmo)
622 32 : CALL cp_fm_to_fm(moa, mob, nmo)
623 : END IF
624 :
625 : ! Build an initial density matrix (for each spin in the case of
626 : ! an open shell calculation) from the first MOs set
627 440 : DO ispin = 1, nspin
628 236 : CALL set_mo_occupation(mo_set=mo_array(ispin), smear=scf_control%smear)
629 440 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
630 : END DO
631 :
632 : ! release intermediate matrices
633 204 : IF (need_wm) THEN
634 58 : CALL cp_fm_release(ortho)
635 58 : CALL cp_fm_release(work2)
636 58 : CALL cp_fm_release(work1(1))
637 58 : DEALLOCATE (ortho, work2)
638 58 : DEALLOCATE (work1)
639 58 : NULLIFY (work1, work2, ortho)
640 146 : ELSE IF (owns_ortho) THEN
641 6 : DEALLOCATE (ortho)
642 : END IF
643 :
644 : did_guess = .TRUE.
645 : END IF
646 :
647 10478 : IF (density_guess == atomic_guess) THEN
648 :
649 5952 : subsys_section => section_vals_get_subs_vals(input, "SUBSYS")
650 5952 : ounit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%KINDS", extension=".Log")
651 5952 : IF (ounit > 0) THEN
652 : WRITE (UNIT=ounit, FMT="(/,(T2,A))") &
653 1210 : "Atomic guess: The first density matrix is obtained in terms of atomic orbitals", &
654 2420 : " and electronic configurations assigned to each atomic kind"
655 : END IF
656 :
657 : CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, atomic_kind_set, qs_kind_set, &
658 5952 : nspin, nelectron_spin, ounit, para_env)
659 :
660 13184 : DO ispin = 1, nspin
661 :
662 : ! The orbital transformation method (OT) requires not only an
663 : ! initial density matrix, but also an initial wavefunction (MO set)
664 13184 : IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
665 : ! get orbitals later
666 : ELSE
667 7232 : IF (need_mos) THEN
668 :
669 2706 : IF (dft_control%restricted .AND. (ispin == 2)) THEN
670 54 : CALL mo_set_restrict(mo_array)
671 : ELSE
672 : CALL get_mo_set(mo_set=mo_array(ispin), &
673 : mo_coeff=mo_coeff, &
674 2652 : nmo=nmo, nao=nao, homo=homo)
675 :
676 2652 : CALL cp_fm_set_all(mo_coeff, 0.0_dp)
677 2652 : CALL cp_fm_init_random(mo_coeff, nmo)
678 :
679 2652 : CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
680 : ! multiply times PS
681 2652 : IF (has_unit_metric) THEN
682 0 : CALL cp_fm_to_fm(mo_coeff, sv)
683 : ELSE
684 : ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
685 2652 : CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
686 : END IF
687 2652 : CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
688 :
689 2652 : CALL cp_fm_release(sv)
690 : ! and ortho the result
691 2652 : IF (has_unit_metric) THEN
692 0 : CALL make_basis_simple(mo_coeff, nmo)
693 : ELSE
694 2652 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
695 : END IF
696 : END IF
697 :
698 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
699 2706 : smear=qs_env%scf_control%smear)
700 :
701 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
702 2706 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
703 :
704 : CALL calculate_density_matrix(mo_array(ispin), &
705 2706 : p_rmpv(ispin)%matrix)
706 : END IF
707 : ! adjust el_density in case surface_dipole_correction is switched
708 : ! on and CORE_CORRECTION is non-zero
709 7232 : IF (scf_env%method == general_diag_method_nr) THEN
710 4794 : IF (dft_control%correct_surf_dip) THEN
711 8 : IF (ABS(tot_corr_zeff) > 0.0_dp) THEN
712 : CALL get_mo_set(mo_set=mo_array(ispin), &
713 : mo_coeff=mo_coeff, &
714 6 : nmo=nmo, nao=nao, homo=homo)
715 :
716 6 : CALL cp_fm_set_all(mo_coeff, 0.0_dp)
717 6 : CALL cp_fm_init_random(mo_coeff, nmo)
718 :
719 6 : CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
720 : ! multiply times PS
721 6 : IF (has_unit_metric) THEN
722 0 : CALL cp_fm_to_fm(mo_coeff, sv)
723 : ELSE
724 : ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
725 6 : CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
726 : END IF
727 6 : CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
728 :
729 6 : CALL cp_fm_release(sv)
730 : ! and ortho the result
731 6 : IF (has_unit_metric) THEN
732 0 : CALL make_basis_simple(mo_coeff, nmo)
733 : ELSE
734 6 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
735 : END IF
736 :
737 : CALL set_mo_occupation(mo_set=mo_array(ispin), smear=qs_env%scf_control%smear, &
738 6 : tot_zeff_corr=tot_corr_zeff)
739 :
740 : CALL calculate_density_matrix(mo_array(ispin), &
741 6 : p_rmpv(ispin)%matrix)
742 : END IF
743 : END IF
744 : END IF
745 :
746 : END IF
747 :
748 : END DO
749 :
750 5952 : IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
751 : ! We fit a function to the square root of the density
752 0 : CALL qs_rho_update_rho(rho, qs_env)
753 5952 : CPASSERT(1 == 0)
754 : ! CALL cp_fm_create(sv,mo_coeff%matrix_struct,"SV")
755 : ! DO ispin=1,nspin
756 : ! CALL integrate_ppl_rspace(qs%rho%rho_r(ispin),qs_env)
757 : ! CALL cp_cfm_solve(overlap,mos)
758 : ! CALL get_mo_set(mo_set=mo_array(ispin),&
759 : ! mo_coeff=mo_coeff, nmo=nmo, nao=nao)
760 : ! CALL cp_fm_init_random(mo_coeff,nmo)
761 : ! END DO
762 : ! CALL cp_fm_release(sv)
763 : END IF
764 :
765 5952 : IF (scf_control%diagonalization%mom) THEN
766 4 : CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
767 : END IF
768 :
769 : CALL cp_print_key_finished_output(ounit, logger, subsys_section, &
770 5952 : "PRINT%KINDS")
771 :
772 5952 : did_guess = .TRUE.
773 : END IF
774 :
775 10478 : IF (density_guess == sparse_guess) THEN
776 :
777 0 : IF (ofgpw) THEN
778 0 : CPABORT("calculate_first_density_matrix: sparse_guess not implemented for OFGPW")
779 : END IF
780 0 : IF (.NOT. scf_control%use_ot) THEN
781 0 : CPABORT("calculate_first_density_matrix: sparse_guess implemented for OT only")
782 : END IF
783 0 : IF (do_kpoints) THEN
784 0 : CPABORT("calculate_first_density_matrix: sparse_guess not implemented for k-points")
785 : END IF
786 :
787 0 : eps = 1.0E-5_dp
788 :
789 0 : ounit = cp_logger_get_default_io_unit(logger)
790 0 : natoms = SIZE(particle_set)
791 0 : ALLOCATE (kind_of(natoms))
792 0 : ALLOCATE (first_sgf(natoms), last_sgf(natoms))
793 :
794 0 : checksum = dbcsr_checksum(s_sparse(1)%matrix)
795 0 : i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
796 0 : IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
797 0 : CALL dbcsr_filter(s_sparse(1)%matrix, eps)
798 0 : checksum = dbcsr_checksum(s_sparse(1)%matrix)
799 0 : i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
800 0 : IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
801 :
802 : CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, &
803 0 : last_sgf=last_sgf)
804 0 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
805 :
806 0 : ALLOCATE (pmat(SIZE(atomic_kind_set)))
807 :
808 0 : rscale = 1._dp
809 0 : IF (nspin == 2) rscale = 0.5_dp
810 0 : DO ikind = 1, SIZE(atomic_kind_set)
811 0 : atomic_kind => atomic_kind_set(ikind)
812 0 : qs_kind => qs_kind_set(ikind)
813 0 : NULLIFY (pmat(ikind)%mat)
814 0 : CALL calculate_atomic_orbitals(atomic_kind, qs_kind, pmat=pmat(ikind)%mat)
815 0 : NULLIFY (atomic_kind)
816 : END DO
817 :
818 0 : DO ispin = 1, nspin
819 : CALL get_mo_set(mo_set=mo_array(ispin), &
820 : maxocc=maxocc, &
821 0 : nelectron=nelectron)
822 : !
823 0 : CALL dbcsr_iterator_start(iter, p_rmpv(ispin)%matrix)
824 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
825 0 : CALL dbcsr_iterator_next_block(iter, irow, icol, pdata)
826 0 : ikind = kind_of(irow)
827 0 : IF (icol == irow) THEN
828 0 : IF (ispin == 1) THEN
829 : pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale + &
830 0 : pmat(ikind)%mat(:, :, 2)*rscale
831 : ELSE
832 : pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale - &
833 0 : pmat(ikind)%mat(:, :, 2)*rscale
834 : END IF
835 : END IF
836 : END DO
837 0 : CALL dbcsr_iterator_stop(iter)
838 :
839 : !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
840 0 : checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
841 0 : occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
842 0 : IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
843 : ! so far p needs to have the same sparsity as S
844 : !CALL dbcsr_filter(p_rmpv(ispin)%matrix, eps)
845 : !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
846 0 : checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
847 0 : occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
848 0 : IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
849 :
850 0 : CALL dbcsr_dot(p_rmpv(ispin)%matrix, s_sparse(1)%matrix, trps1)
851 0 : rscale = REAL(nelectron, dp)/trps1
852 0 : CALL dbcsr_scale(p_rmpv(ispin)%matrix, rscale)
853 :
854 : !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
855 0 : checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
856 0 : occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
857 0 : IF (ounit > 0) WRITE (ounit, *) 'P occ', occ, ' checksum', checksum
858 : !
859 : ! The orbital transformation method (OT) requires not only an
860 : ! initial density matrix, but also an initial wavefunction (MO set)
861 0 : IF (dft_control%restricted .AND. (ispin == 2)) THEN
862 0 : CALL mo_set_restrict(mo_array)
863 : ELSE
864 : CALL get_mo_set(mo_set=mo_array(ispin), &
865 : mo_coeff=mo_coeff, &
866 0 : nmo=nmo, nao=nao, homo=homo)
867 0 : CALL cp_fm_set_all(mo_coeff, 0.0_dp)
868 :
869 0 : n = MAXVAL(last_sgf - first_sgf) + 1
870 0 : size_atomic_kind_set = SIZE(atomic_kind_set)
871 :
872 0 : ALLOCATE (buff(n, n), sort_kind(size_atomic_kind_set), &
873 0 : nelec_kind(size_atomic_kind_set))
874 : !
875 : ! sort kind vs nbr electron
876 0 : DO ikind = 1, size_atomic_kind_set
877 0 : atomic_kind => atomic_kind_set(ikind)
878 0 : qs_kind => qs_kind_set(ikind)
879 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
880 : natom=natom, &
881 : atom_list=atom_list, &
882 0 : z=z)
883 : CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
884 0 : basis_set=orb_basis_set, zeff=zeff)
885 0 : nelec_kind(ikind) = SUM(elec_conf)
886 : END DO
887 0 : CALL sort(nelec_kind, size_atomic_kind_set, sort_kind)
888 : !
889 : ! a -very- naive sparse guess
890 0 : nmo_tmp = nmo
891 0 : natoms_tmp = natoms
892 0 : istart_col = 1
893 0 : iseed(1) = 4; iseed(2) = 3; iseed(3) = 2; iseed(4) = 1 ! set the seed for dlarnv
894 0 : DO i = 1, size_atomic_kind_set
895 0 : ikind = sort_kind(i)
896 0 : atomic_kind => atomic_kind_set(ikind)
897 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
898 0 : natom=natom, atom_list=atom_list)
899 0 : DO iatom = 1, natom
900 : !
901 0 : atom_a = atom_list(iatom)
902 0 : istart_row = first_sgf(atom_a)
903 0 : n_rows = last_sgf(atom_a) - first_sgf(atom_a) + 1
904 : !
905 : ! compute the "potential" nbr of states for this atom
906 0 : n_cols = MAX(INT(REAL(nmo_tmp, dp)/REAL(natoms_tmp, dp)), 1)
907 0 : IF (n_cols > n_rows) n_cols = n_rows
908 : !
909 0 : nmo_tmp = nmo_tmp - n_cols
910 0 : natoms_tmp = natoms_tmp - 1
911 0 : CPASSERT(nmo_tmp >= 0)
912 0 : CPASSERT(natoms_tmp >= 0)
913 0 : DO j = 1, n_cols
914 0 : CALL dlarnv(1, iseed, n_rows, buff(1, j))
915 : END DO
916 : CALL cp_fm_set_submatrix(mo_coeff, buff, istart_row, istart_col, &
917 0 : n_rows, n_cols)
918 0 : istart_col = istart_col + n_cols
919 : END DO
920 : END DO
921 :
922 0 : CPASSERT(istart_col > nmo)
923 :
924 0 : DEALLOCATE (buff, nelec_kind, sort_kind)
925 :
926 : IF (.FALSE.) THEN
927 : ALLOCATE (buff(nao, 1), buff2(nao, 1))
928 : DO i = 1, nmo
929 : CALL cp_fm_get_submatrix(mo_coeff, buff, 1, i, nao, 1)
930 : IF (SUM(buff**2) < 1E-10_dp) THEN
931 : IF (ounit > 0) THEN
932 : WRITE (ounit, *) 'wrong', i, SUM(buff**2)
933 : END IF
934 : END IF
935 : length = NORM2(buff(:, 1))
936 : buff(:, :) = buff(:, :)/length
937 : DO j = i + 1, nmo
938 : CALL cp_fm_get_submatrix(mo_coeff, buff2, 1, j, nao, 1)
939 : length = NORM2(buff2(:, 1))
940 : buff2(:, :) = buff2(:, :)/length
941 : IF (ABS(DOT_PRODUCT(buff(:, 1), buff2(:, 1)) - 1.0_dp) < 1E-10_dp) THEN
942 : IF (ounit > 0) THEN
943 : WRITE (ounit, *) 'wrong2', i, j, DOT_PRODUCT(buff(:, 1), buff2(:, 1))
944 : DO ikind = 1, nao
945 : IF (ABS(mo_coeff%local_data(ikind, i)) > 1e-10_dp) THEN
946 : WRITE (ounit, *) 'c1', ikind, mo_coeff%local_data(ikind, i)
947 : END IF
948 : IF (ABS(mo_coeff%local_data(ikind, j)) > 1e-10_dp) THEN
949 : WRITE (ounit, *) 'c2', ikind, mo_coeff%local_data(ikind, j)
950 : END IF
951 : END DO
952 : END IF
953 : CPABORT("Something went wrong with sparse_guess!")
954 : END IF
955 : END DO
956 : END DO
957 : DEALLOCATE (buff, buff2)
958 :
959 : END IF
960 : !
961 0 : CALL cp_fm_to_dbcsr_row_template(mo_dbcsr, mo_coeff, s_sparse(1)%matrix)
962 : !CALL dbcsr_verify_matrix(mo_dbcsr)
963 0 : checksum = dbcsr_checksum(mo_dbcsr)
964 :
965 0 : occ = dbcsr_get_occupation(mo_dbcsr)
966 0 : IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
967 0 : CALL dbcsr_filter(mo_dbcsr, eps)
968 : !CALL dbcsr_verify_matrix(mo_dbcsr)
969 0 : occ = dbcsr_get_occupation(mo_dbcsr)
970 0 : checksum = dbcsr_checksum(mo_dbcsr)
971 0 : IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
972 : !
973 : ! multiply times PS
974 0 : IF (has_unit_metric) THEN
975 0 : CPABORT("has_unit_metric will be removed soon")
976 : END IF
977 : !
978 : ! S*C
979 0 : CALL dbcsr_copy(mo_tmp_dbcsr, mo_dbcsr, name="mo_tmp")
980 : CALL dbcsr_multiply("N", "N", 1.0_dp, s_sparse(1)%matrix, mo_dbcsr, &
981 : 0.0_dp, mo_tmp_dbcsr, &
982 0 : retain_sparsity=.TRUE.)
983 : !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
984 0 : checksum = dbcsr_checksum(mo_tmp_dbcsr)
985 0 : occ = dbcsr_get_occupation(mo_tmp_dbcsr)
986 0 : IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
987 0 : CALL dbcsr_filter(mo_tmp_dbcsr, eps)
988 : !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
989 0 : checksum = dbcsr_checksum(mo_tmp_dbcsr)
990 0 : occ = dbcsr_get_occupation(mo_tmp_dbcsr)
991 0 : IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
992 : !
993 : ! P*SC
994 : ! the destroy is needed for the moment to avoid memory leaks !
995 : ! This one is not needed because _destroy takes care of zeroing.
996 : CALL dbcsr_multiply("N", "N", 1.0_dp, p_rmpv(ispin)%matrix, &
997 0 : mo_tmp_dbcsr, 0.0_dp, mo_dbcsr)
998 : IF (.FALSE.) CALL dbcsr_verify_matrix(mo_dbcsr)
999 0 : checksum = dbcsr_checksum(mo_dbcsr)
1000 0 : occ = dbcsr_get_occupation(mo_dbcsr)
1001 0 : IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
1002 0 : CALL dbcsr_filter(mo_dbcsr, eps)
1003 : !CALL dbcsr_verify_matrix(mo_dbcsr)
1004 0 : checksum = dbcsr_checksum(mo_dbcsr)
1005 0 : occ = dbcsr_get_occupation(mo_dbcsr)
1006 0 : IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
1007 : !
1008 0 : CALL copy_dbcsr_to_fm(mo_dbcsr, mo_coeff)
1009 :
1010 0 : CALL dbcsr_release(mo_dbcsr)
1011 0 : CALL dbcsr_release(mo_tmp_dbcsr)
1012 :
1013 : ! and ortho the result
1014 0 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1015 : END IF
1016 :
1017 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
1018 0 : smear=qs_env%scf_control%smear)
1019 :
1020 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1021 0 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
1022 :
1023 : CALL calculate_density_matrix(mo_array(ispin), &
1024 0 : p_rmpv(ispin)%matrix)
1025 0 : DO ikind = 1, SIZE(atomic_kind_set)
1026 0 : IF (ASSOCIATED(pmat(ikind)%mat)) THEN
1027 0 : DEALLOCATE (pmat(ikind)%mat)
1028 : END IF
1029 : END DO
1030 : END DO
1031 :
1032 0 : DEALLOCATE (pmat)
1033 :
1034 0 : DEALLOCATE (kind_of)
1035 :
1036 0 : DEALLOCATE (first_sgf, last_sgf)
1037 :
1038 0 : did_guess = .TRUE.
1039 : END IF
1040 10478 : IF (density_guess == mopac_guess) THEN
1041 :
1042 : CALL calculate_mopac_dm(p_rmpv, s_sparse(1)%matrix, has_unit_metric, dft_control, &
1043 : particle_set, atomic_kind_set, qs_kind_set, &
1044 2854 : nspin, nelectron_spin, para_env)
1045 :
1046 5940 : DO ispin = 1, nspin
1047 : ! The orbital transformation method (OT) requires not only an
1048 : ! initial density matrix, but also an initial wavefunction (MO set)
1049 5940 : IF (need_mos) THEN
1050 250 : IF (dft_control%restricted .AND. (ispin == 2)) THEN
1051 2 : CALL mo_set_restrict(mo_array)
1052 : ELSE
1053 : CALL get_mo_set(mo_set=mo_array(ispin), &
1054 : mo_coeff=mo_coeff, &
1055 248 : nmo=nmo, homo=homo)
1056 248 : CALL cp_fm_init_random(mo_coeff, nmo)
1057 248 : CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
1058 : ! multiply times PS
1059 248 : IF (has_unit_metric) THEN
1060 178 : CALL cp_fm_to_fm(mo_coeff, sv)
1061 : ELSE
1062 70 : CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
1063 : END IF
1064 : ! here we could easily multiply with the diag that we actually have replicated already
1065 248 : CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
1066 248 : CALL cp_fm_release(sv)
1067 : ! and ortho the result
1068 248 : IF (has_unit_metric) THEN
1069 178 : CALL make_basis_simple(mo_coeff, nmo)
1070 : ELSE
1071 70 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1072 : END IF
1073 : END IF
1074 :
1075 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
1076 250 : smear=qs_env%scf_control%smear)
1077 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1078 250 : mo_array(ispin)%mo_coeff_b)
1079 :
1080 : CALL calculate_density_matrix(mo_array(ispin), &
1081 250 : p_rmpv(ispin)%matrix)
1082 : END IF
1083 : END DO
1084 :
1085 : did_guess = .TRUE.
1086 : END IF
1087 : !
1088 : ! EHT guess (gfn0-xTB)
1089 10478 : IF (density_guess == eht_guess) THEN
1090 4 : CALL calculate_eht_guess(qs_env, mo_array)
1091 8 : DO ispin = 1, nspin
1092 8 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
1093 : END DO
1094 : did_guess = .TRUE.
1095 : END IF
1096 : ! switch_surf_dip [SGh]
1097 10478 : IF (dft_control%switch_surf_dip) THEN
1098 4 : DO ispin = 1, nspin
1099 : CALL reassign_allocated_mos(mos_last_converged(ispin), &
1100 4 : mo_array(ispin))
1101 : END DO
1102 : END IF
1103 :
1104 10478 : IF (density_guess == no_guess) THEN
1105 : did_guess = .TRUE.
1106 : END IF
1107 :
1108 9552 : IF (.NOT. did_guess) THEN
1109 0 : CPABORT("An invalid keyword for the initial density guess was specified")
1110 : END IF
1111 :
1112 10478 : CALL timestop(handle)
1113 :
1114 20956 : END SUBROUTINE calculate_first_density_matrix
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief returns a block diagonal fock matrix.
1118 : !> \param matrix_f ...
1119 : !> \param atomic_kind_set ...
1120 : !> \param qs_kind_set ...
1121 : !> \param ounit ...
1122 : ! **************************************************************************************************
1123 64 : SUBROUTINE calculate_atomic_fock_matrix(matrix_f, atomic_kind_set, qs_kind_set, ounit)
1124 : TYPE(dbcsr_type), INTENT(INOUT) :: matrix_f
1125 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1126 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1127 : INTEGER, INTENT(IN) :: ounit
1128 :
1129 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_atomic_fock_matrix'
1130 :
1131 : INTEGER :: handle, icol, ikind, irow
1132 64 : INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
1133 64 : REAL(dp), DIMENSION(:, :), POINTER :: block
1134 64 : TYPE(atom_matrix_type), ALLOCATABLE, DIMENSION(:) :: fmat
1135 : TYPE(atomic_kind_type), POINTER :: atomic_kind
1136 : TYPE(dbcsr_iterator_type) :: iter
1137 : TYPE(qs_kind_type), POINTER :: qs_kind
1138 :
1139 64 : CALL timeset(routineN, handle)
1140 :
1141 64 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
1142 262 : ALLOCATE (fmat(SIZE(atomic_kind_set)))
1143 :
1144 : ! precompute the atomic blocks for each atomic-kind
1145 134 : DO ikind = 1, SIZE(atomic_kind_set)
1146 70 : atomic_kind => atomic_kind_set(ikind)
1147 70 : qs_kind => qs_kind_set(ikind)
1148 70 : NULLIFY (fmat(ikind)%mat)
1149 70 : IF (ounit > 0) WRITE (UNIT=ounit, FMT="(/,T2,A)") &
1150 35 : "Calculating atomic Fock matrix for atomic kind: "//TRIM(atomic_kind%name)
1151 :
1152 : !Currently only ispin=1 is supported
1153 : CALL calculate_atomic_orbitals(atomic_kind, qs_kind, iunit=ounit, &
1154 134 : fmat=fmat(ikind)%mat)
1155 : END DO
1156 :
1157 : ! zero result matrix
1158 64 : CALL dbcsr_set(matrix_f, 0.0_dp)
1159 :
1160 : ! copy precomputed blocks onto diagonal of result matrix
1161 64 : CALL dbcsr_iterator_start(iter, matrix_f)
1162 132 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1163 68 : CALL dbcsr_iterator_next_block(iter, irow, icol, block)
1164 68 : ikind = kind_of(irow)
1165 2956 : IF (icol == irow) block(:, :) = fmat(ikind)%mat(:, :, 1)
1166 : END DO
1167 64 : CALL dbcsr_iterator_stop(iter)
1168 :
1169 : ! cleanup
1170 134 : DO ikind = 1, SIZE(atomic_kind_set)
1171 134 : DEALLOCATE (fmat(ikind)%mat)
1172 : END DO
1173 64 : DEALLOCATE (fmat)
1174 :
1175 64 : CALL timestop(handle)
1176 :
1177 192 : END SUBROUTINE calculate_atomic_fock_matrix
1178 :
1179 : ! **************************************************************************************************
1180 : !> \brief returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
1181 : !> \param pmat ...
1182 : !> \param matrix_s ...
1183 : !> \param has_unit_metric ...
1184 : !> \param dft_control ...
1185 : !> \param particle_set ...
1186 : !> \param atomic_kind_set ...
1187 : !> \param qs_kind_set ...
1188 : !> \param nspin ...
1189 : !> \param nelectron_spin ...
1190 : !> \param para_env ...
1191 : ! **************************************************************************************************
1192 2948 : SUBROUTINE calculate_mopac_dm(pmat, matrix_s, has_unit_metric, &
1193 : dft_control, particle_set, atomic_kind_set, qs_kind_set, &
1194 2948 : nspin, nelectron_spin, para_env)
1195 : TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: pmat
1196 : TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s
1197 : LOGICAL :: has_unit_metric
1198 : TYPE(dft_control_type), POINTER :: dft_control
1199 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1200 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1201 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1202 : INTEGER, INTENT(IN) :: nspin
1203 : INTEGER, DIMENSION(:), INTENT(IN) :: nelectron_spin
1204 : TYPE(mp_para_env_type) :: para_env
1205 :
1206 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_mopac_dm'
1207 :
1208 : INTEGER :: atom_a, handle, iatom, ikind, iset, &
1209 : isgf, isgfa, ishell, ispin, la, maxl, &
1210 : maxll, na, nao, natom, ncount, nset, &
1211 : nsgf, z
1212 : INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf
1213 : INTEGER, DIMENSION(25) :: laox, naox
1214 : INTEGER, DIMENSION(5) :: occupation
1215 2948 : INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nshell
1216 2948 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, l, last_sgfa
1217 : LOGICAL :: has_pot
1218 : REAL(KIND=dp) :: maxocc, my_sum, nelec, occ, paa, rscale, &
1219 : trps1, trps2, yy, zeff
1220 2948 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: econf, pdiag, sdiag
1221 : REAL(KIND=dp), DIMENSION(0:3) :: edftb
1222 : TYPE(all_potential_type), POINTER :: all_potential
1223 : TYPE(cneo_potential_type), POINTER :: cneo_potential
1224 : TYPE(dbcsr_type), POINTER :: matrix_p
1225 : TYPE(gth_potential_type), POINTER :: gth_potential
1226 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1227 : TYPE(sgp_potential_type), POINTER :: sgp_potential
1228 : TYPE(xtb_atom_type), POINTER :: xtb_kind
1229 :
1230 2948 : CALL timeset(routineN, handle)
1231 :
1232 6136 : DO ispin = 1, nspin
1233 3188 : matrix_p => pmat(ispin)%matrix
1234 6136 : CALL dbcsr_set(matrix_p, 0.0_dp)
1235 : END DO
1236 :
1237 2948 : natom = SIZE(particle_set)
1238 2948 : CALL dbcsr_get_info(pmat(1)%matrix, nfullrows_total=nao)
1239 2948 : IF (nspin == 1) THEN
1240 : maxocc = 2.0_dp
1241 : ELSE
1242 240 : maxocc = 1.0_dp
1243 : END IF
1244 :
1245 8844 : ALLOCATE (first_sgf(natom))
1246 :
1247 2948 : CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf)
1248 2948 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxl)
1249 :
1250 8844 : ALLOCATE (econf(0:maxl))
1251 :
1252 8844 : ALLOCATE (pdiag(nao))
1253 2948 : pdiag(:) = 0.0_dp
1254 :
1255 5896 : ALLOCATE (sdiag(nao))
1256 2948 : sdiag(:) = 0.0_dp
1257 2948 : IF (has_unit_metric) THEN
1258 12540 : sdiag(:) = 1.0_dp
1259 : ELSE
1260 2586 : CALL dbcsr_get_diag(matrix_s, sdiag)
1261 2586 : CALL para_env%sum(sdiag)
1262 : END IF
1263 :
1264 2948 : ncount = 0
1265 2948 : trps1 = 0.0_dp
1266 2948 : trps2 = 0.0_dp
1267 2948 : pdiag(:) = 0.0_dp
1268 :
1269 8844 : IF (SUM(nelectron_spin) /= 0) THEN
1270 8082 : DO ikind = 1, SIZE(atomic_kind_set)
1271 :
1272 5148 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
1273 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1274 : all_potential=all_potential, &
1275 : gth_potential=gth_potential, &
1276 : sgp_potential=sgp_potential, &
1277 5148 : cneo_potential=cneo_potential)
1278 : has_pot = ASSOCIATED(all_potential) .OR. ASSOCIATED(gth_potential) .OR. &
1279 5148 : ASSOCIATED(sgp_potential) .OR. ASSOCIATED(cneo_potential)
1280 :
1281 5148 : IF (dft_control%qs_control%dftb) THEN
1282 : CALL get_dftb_atom_param(qs_kind_set(ikind)%dftb_parameter, &
1283 1326 : lmax=maxll, occupation=edftb)
1284 1326 : maxll = MIN(maxll, maxl)
1285 4060 : econf(0:maxl) = edftb(0:maxl)
1286 3822 : ELSE IF (dft_control%qs_control%xtb) THEN
1287 2784 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
1288 2784 : CALL get_xtb_atom_param(xtb_kind, z=z, natorb=nsgf, nao=naox, lao=laox, occupation=occupation)
1289 1038 : ELSE IF (has_pot) THEN
1290 1038 : CALL get_atomic_kind(atomic_kind_set(ikind), z=z)
1291 1038 : CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1292 1038 : maxll = MIN(SIZE(elec_conf) - 1, maxl)
1293 1038 : econf(:) = 0.0_dp
1294 3264 : econf(0:maxll) = 0.5_dp*maxocc*REAL(elec_conf(0:maxll), dp)
1295 : ELSE
1296 : CYCLE
1297 : END IF
1298 :
1299 : ! MOPAC TYPE GUESS
1300 13230 : IF (dft_control%qs_control%dftb) THEN
1301 5696 : DO iatom = 1, natom
1302 4370 : atom_a = atom_list(iatom)
1303 4370 : isgfa = first_sgf(atom_a)
1304 12520 : DO la = 0, maxll
1305 4370 : SELECT CASE (la)
1306 : CASE (0)
1307 4370 : pdiag(isgfa) = econf(0)
1308 : CASE (1)
1309 2118 : pdiag(isgfa + 1) = econf(1)/3._dp
1310 2118 : pdiag(isgfa + 2) = econf(1)/3._dp
1311 2118 : pdiag(isgfa + 3) = econf(1)/3._dp
1312 : CASE (2)
1313 336 : pdiag(isgfa + 4) = econf(2)/5._dp
1314 336 : pdiag(isgfa + 5) = econf(2)/5._dp
1315 336 : pdiag(isgfa + 6) = econf(2)/5._dp
1316 336 : pdiag(isgfa + 7) = econf(2)/5._dp
1317 336 : pdiag(isgfa + 8) = econf(2)/5._dp
1318 : CASE (3)
1319 0 : pdiag(isgfa + 9) = econf(3)/7._dp
1320 0 : pdiag(isgfa + 10) = econf(3)/7._dp
1321 0 : pdiag(isgfa + 11) = econf(3)/7._dp
1322 0 : pdiag(isgfa + 12) = econf(3)/7._dp
1323 0 : pdiag(isgfa + 13) = econf(3)/7._dp
1324 0 : pdiag(isgfa + 14) = econf(3)/7._dp
1325 0 : pdiag(isgfa + 15) = econf(3)/7._dp
1326 : CASE DEFAULT
1327 6824 : CPABORT("Only 0, 1, 2, 3 are supported as the value of la")
1328 : END SELECT
1329 : END DO
1330 : END DO
1331 3822 : ELSE IF (dft_control%qs_control%xtb) THEN
1332 12378 : DO iatom = 1, natom
1333 9594 : atom_a = atom_list(iatom)
1334 9594 : isgfa = first_sgf(atom_a)
1335 12378 : IF (z == 1 .AND. nsgf == 2) THEN
1336 : ! Hydrogen 2s basis
1337 2466 : pdiag(isgfa) = 1.0_dp/REAL(nspin, dp)
1338 2466 : pdiag(isgfa + 1) = 0.0_dp
1339 : ELSE
1340 59804 : DO isgf = 1, nsgf
1341 52676 : na = naox(isgf)
1342 52676 : la = laox(isgf)
1343 52676 : occ = REAL(occupation(la + 1), dp)/REAL(2*la + 1, dp)
1344 52676 : occ = occ/REAL(nspin, dp)
1345 59804 : pdiag(isgfa + isgf - 1) = occ
1346 : END DO
1347 : END IF
1348 : END DO
1349 1038 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1350 958 : yy = REAL(dft_control%charge, KIND=dp)/REAL(nao, KIND=dp)
1351 5482 : DO iatom = 1, natom
1352 4524 : atom_a = atom_list(iatom)
1353 4524 : isgfa = first_sgf(atom_a)
1354 958 : SELECT CASE (nsgf)
1355 : CASE (1) ! s-basis
1356 2200 : pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1357 : CASE (4) ! sp-basis
1358 2198 : IF (z == 1) THEN
1359 : ! special case: hydrogen with sp basis
1360 136 : pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1361 136 : pdiag(isgfa + 1) = 0._dp
1362 136 : pdiag(isgfa + 2) = 0._dp
1363 136 : pdiag(isgfa + 3) = 0._dp
1364 : ELSE
1365 2062 : pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1366 2062 : pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1367 2062 : pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1368 2062 : pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1369 : END IF
1370 : CASE (9) ! spd-basis
1371 126 : IF (z < 21 .OR. z > 30 .AND. z < 39 .OR. z > 48 .AND. z < 57) THEN
1372 : ! Main Group Element: The "d" shell is formally empty.
1373 92 : pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1374 92 : pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1375 92 : pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1376 92 : pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1377 92 : pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1378 92 : pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1379 92 : pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1380 92 : pdiag(isgfa + 7) = (-yy)*0.5_dp*maxocc
1381 92 : pdiag(isgfa + 8) = (-yy)*0.5_dp*maxocc
1382 34 : ELSE IF (z < 99) THEN
1383 34 : my_sum = zeff - 9.0_dp*yy
1384 : ! First, put 2 electrons in the 's' shell
1385 34 : pdiag(isgfa) = (MAX(0.0_dp, MIN(my_sum, 2.0_dp)))*0.5_dp*maxocc
1386 34 : my_sum = my_sum - 2.0_dp
1387 34 : IF (my_sum > 0.0_dp) THEN
1388 : ! Now put as many electrons as possible into the 'd' shell
1389 30 : pdiag(isgfa + 4) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1390 30 : pdiag(isgfa + 5) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1391 30 : pdiag(isgfa + 6) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1392 30 : pdiag(isgfa + 7) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1393 30 : pdiag(isgfa + 8) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1394 30 : my_sum = MAX(0.0_dp, my_sum - 10.0_dp)
1395 : ! Put the remaining electrons in the 'p' shell
1396 30 : pdiag(isgfa + 1) = (my_sum/3.0_dp)*0.5_dp*maxocc
1397 30 : pdiag(isgfa + 2) = (my_sum/3.0_dp)*0.5_dp*maxocc
1398 30 : pdiag(isgfa + 3) = (my_sum/3.0_dp)*0.5_dp*maxocc
1399 : END IF
1400 : END IF
1401 : CASE DEFAULT
1402 : CALL cp_abort(__LOCATION__, &
1403 : "Only 1 for s-basis, 4 for sp-basis and 9 for spd-basis "// &
1404 : "are supported as the value of nsgf in the MOPAC type "// &
1405 4524 : "guess for semi-empirical methods")
1406 : END SELECT
1407 : END DO
1408 : ELSE
1409 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1410 : nset=nset, &
1411 : nshell=nshell, &
1412 : l=l, &
1413 : first_sgf=first_sgfa, &
1414 80 : last_sgf=last_sgfa)
1415 :
1416 212 : DO iset = 1, nset
1417 516 : DO ishell = 1, nshell(iset)
1418 304 : la = l(ishell, iset)
1419 304 : nelec = maxocc*REAL(2*la + 1, dp)
1420 436 : IF (econf(la) > 0.0_dp) THEN
1421 148 : IF (econf(la) >= nelec) THEN
1422 68 : paa = maxocc
1423 68 : econf(la) = econf(la) - nelec
1424 : ELSE
1425 80 : paa = maxocc*econf(la)/nelec
1426 80 : econf(la) = 0.0_dp
1427 80 : ncount = ncount + NINT(nelec/maxocc)
1428 : END IF
1429 432 : DO isgfa = first_sgfa(ishell, iset), last_sgfa(ishell, iset)
1430 2604 : DO iatom = 1, natom
1431 2172 : atom_a = atom_list(iatom)
1432 2172 : isgf = first_sgf(atom_a) + isgfa - 1
1433 2172 : pdiag(isgf) = paa
1434 2456 : IF (paa == maxocc) THEN
1435 538 : trps1 = trps1 + paa*sdiag(isgf)
1436 : ELSE
1437 1634 : trps2 = trps2 + paa*sdiag(isgf)
1438 : END IF
1439 : END DO
1440 : END DO
1441 : END IF
1442 : END DO ! ishell
1443 : END DO ! iset
1444 : END IF
1445 : END DO ! ikind
1446 :
1447 2934 : IF (trps2 == 0.0_dp) THEN
1448 85014 : DO isgf = 1, nao
1449 85014 : IF (sdiag(isgf) > 0.0_dp) pdiag(isgf) = pdiag(isgf)/sdiag(isgf)
1450 : END DO
1451 5986 : DO ispin = 1, nspin
1452 5986 : IF (nelectron_spin(ispin) /= 0) THEN
1453 88052 : rscale = SUM(pdiag)/REAL(nelectron_spin(ispin), dp)
1454 3106 : matrix_p => pmat(ispin)%matrix
1455 88052 : pdiag = pdiag/rscale
1456 3106 : CALL dbcsr_set_diag(matrix_p, pdiag)
1457 88052 : pdiag = pdiag*rscale
1458 : END IF
1459 : END DO
1460 : ELSE
1461 120 : DO ispin = 1, nspin
1462 120 : IF (nelectron_spin(ispin) /= 0) THEN
1463 62 : rscale = (REAL(nelectron_spin(ispin), dp) - trps1)/trps2
1464 5674 : DO isgf = 1, nao
1465 5674 : IF (pdiag(isgf) < maxocc) pdiag(isgf) = rscale*pdiag(isgf)
1466 : END DO
1467 62 : matrix_p => pmat(ispin)%matrix
1468 62 : CALL dbcsr_set_diag(matrix_p, pdiag)
1469 5674 : DO isgf = 1, nao
1470 5674 : IF (pdiag(isgf) < maxocc) pdiag(isgf) = pdiag(isgf)/rscale
1471 : END DO
1472 : END IF
1473 : END DO
1474 : END IF
1475 : END IF
1476 :
1477 2948 : DEALLOCATE (econf)
1478 :
1479 2948 : DEALLOCATE (first_sgf)
1480 :
1481 2948 : DEALLOCATE (pdiag)
1482 :
1483 2948 : DEALLOCATE (sdiag)
1484 :
1485 2948 : CALL timestop(handle)
1486 :
1487 8844 : END SUBROUTINE calculate_mopac_dm
1488 :
1489 0 : END MODULE qs_initial_guess
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