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, history_guess, mopac_guess, no_guess, random_guess, &
54 : 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 9459 : 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 9459 : INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, kind_of, last_sgf
146 : INTEGER, DIMENSION(2) :: nelectron_spin
147 9459 : INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nelec_kind, &
148 9459 : 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 9459 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: buff, buff2
153 9459 : 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 9459 : TYPE(atom_matrix_type), DIMENSION(:), POINTER :: pmat
158 9459 : 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 9459 : 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 9459 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: h_core_sparse, matrix_ks, p_rmpv, &
167 9459 : s_sparse
168 9459 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, &
169 9459 : 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 9459 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
174 : TYPE(kpoint_type), POINTER :: kpoints
175 9459 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array, mos_last_converged
176 : TYPE(mp_para_env_type), POINTER :: para_env
177 9459 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
178 9459 : 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 18918 : logger => cp_get_default_logger()
185 9459 : NULLIFY (atomic_kind, qs_kind, mo_coeff, orb_basis_set, atomic_kind_set, &
186 9459 : qs_kind_set, particle_set, ortho, work2, work1, mo_array, s_sparse, &
187 9459 : scf_control, dft_control, p_rmpv, para_env, h_core_sparse, matrix_ks, rho, &
188 9459 : mos_last_converged)
189 9459 : NULLIFY (dft_section, input, subsys_section)
190 9459 : NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
191 9459 : NULLIFY (moa, mob)
192 9459 : NULLIFY (atom_list, elec_conf, kpoints)
193 : edftb = 0.0_dp
194 9459 : tot_corr_zeff = 0.0_dp
195 :
196 9459 : 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 9459 : x_data=x_data)
216 :
217 9459 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
218 :
219 9459 : 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 20603 : DO ispin = 1, dft_control%nspins
225 148871 : DO ic = 1, SIZE(rho_ao_kp, 2)
226 139412 : CALL dbcsr_set(rho_ao_kp(ispin, ic)%matrix, 0.0_dp)
227 : END DO
228 : END DO
229 9459 : s_sparse => matrix_s_kp(:, 1)
230 9459 : h_core_sparse => matrix_h_kp(:, 1)
231 9459 : matrix_ks => matrix_ks_kp(:, 1)
232 9459 : p_rmpv => rho_ao_kp(:, 1)
233 :
234 9459 : work1 => scf_env%scf_work1
235 9459 : work2 => scf_env%scf_work2
236 9459 : ortho => scf_env%ortho
237 :
238 9459 : dft_section => section_vals_get_subs_vals(input, "DFT")
239 :
240 9459 : nspin = dft_control%nspins
241 9459 : ofgpw = dft_control%qs_control%ofgpw
242 9459 : density_guess = scf_control%density_guess
243 9459 : do_std_diag = .FALSE.
244 :
245 9459 : do_hfx_ri_mo = .FALSE.
246 9459 : IF (ASSOCIATED(x_data)) THEN
247 1350 : IF (x_data(1, 1)%do_hfx_ri) THEN
248 128 : IF (x_data(1, 1)%ri_data%flavor == ri_mo) do_hfx_ri_mo = .TRUE.
249 : END IF
250 : END IF
251 :
252 9459 : IF (ASSOCIATED(scf_env%krylov_space)) do_std_diag = (scf_env%krylov_space%eps_std_diag > 0.0_dp)
253 :
254 : need_mos = scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr .OR. &
255 : (scf_env%method == block_krylov_diag_method_nr .AND. .NOT. do_std_diag) &
256 : .OR. dft_control%do_admm .OR. scf_env%method == block_davidson_diag_method_nr &
257 9459 : .OR. do_hfx_ri_mo
258 :
259 9459 : safe_density_guess = atomic_guess
260 9459 : IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb) THEN
261 1302 : IF (density_guess == atomic_guess) density_guess = mopac_guess
262 : safe_density_guess = mopac_guess
263 : END IF
264 9459 : IF (dft_control%qs_control%xtb) THEN
265 2334 : IF (do_kpoints) THEN
266 1348 : IF (density_guess == atomic_guess) density_guess = mopac_guess
267 : safe_density_guess = mopac_guess
268 : ELSE
269 986 : IF (density_guess == atomic_guess) density_guess = core_guess
270 : safe_density_guess = core_guess
271 : END IF
272 : END IF
273 :
274 9459 : IF (scf_control%use_ot .AND. &
275 : (.NOT. ((density_guess == random_guess) .OR. &
276 : (density_guess == atomic_guess) .OR. &
277 : (density_guess == core_guess) .OR. &
278 : (density_guess == mopac_guess) .OR. &
279 : (density_guess == eht_guess) .OR. &
280 : (density_guess == sparse_guess) .OR. &
281 : (((density_guess == restart_guess) .OR. &
282 : (density_guess == history_guess)) .AND. &
283 : (scf_control%level_shift == 0.0_dp))))) THEN
284 : CALL cp_abort(__LOCATION__, &
285 0 : "OT needs GUESS ATOMIC / CORE / RANDOM / SPARSE / RESTART / HISTORY RESTART: other options NYI")
286 : END IF
287 :
288 : ! if a restart was requested, check that the file exists,
289 : ! if not we fall back to an atomic guess. No kidding, the file name should remain
290 : ! in sync with read_mo_set_from_restart
291 9459 : id_nr = 0
292 9459 : IF (density_guess == restart_guess) THEN
293 : ! only check existence on I/O node, otherwise if file exists there but
294 : ! not on compute nodes, everything goes crazy even though only I/O
295 : ! node actually reads the file
296 616 : IF (do_kpoints) THEN
297 22 : IF (para_env%is_source()) THEN
298 11 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger, kp=.TRUE.)
299 : END IF
300 : ELSE
301 594 : IF (para_env%is_source()) THEN
302 311 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
303 : END IF
304 : END IF
305 616 : CALL para_env%bcast(exist)
306 616 : CALL para_env%bcast(file_name)
307 616 : IF (.NOT. exist) THEN
308 : CALL cp_warn(__LOCATION__, &
309 : "User requested to restart the wavefunction from the file named: "// &
310 : TRIM(file_name)//". This file does not exist. Please check the existence of"// &
311 : " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
312 124 : " Calculation continues using ATOMIC GUESS. ")
313 124 : density_guess = safe_density_guess
314 : END IF
315 8843 : ELSE IF (density_guess == history_guess) THEN
316 2 : IF (do_kpoints) THEN
317 0 : CPABORT("calculate_first_density_matrix: history_guess not implemented for k-points")
318 : END IF
319 2 : IF (para_env%is_source()) THEN
320 1 : CALL wfn_restart_file_name(file_name, exist, dft_section, logger)
321 : END IF
322 2 : CALL para_env%bcast(exist)
323 2 : CALL para_env%bcast(file_name)
324 2 : nvec = qs_env%wf_history%memory_depth
325 2 : not_read = nvec + 1
326 : ! At this level we read the saved backup RESTART files..
327 6 : DO i = 1, nvec
328 4 : j = i - 1
329 4 : filename = TRIM(file_name)
330 4 : IF (j /= 0) THEN
331 2 : filename = TRIM(file_name)//".bak-"//ADJUSTL(cp_to_string(j))
332 : END IF
333 4 : IF (para_env%is_source()) &
334 2 : INQUIRE (FILE=filename, exist=exist)
335 4 : CALL para_env%bcast(exist)
336 6 : IF ((.NOT. exist) .AND. (i < not_read)) THEN
337 : not_read = i
338 : END IF
339 : END DO
340 2 : IF (not_read == 1) THEN
341 0 : density_guess = restart_guess
342 0 : filename = TRIM(file_name)
343 0 : IF (para_env%is_source()) INQUIRE (FILE=filename, exist=exist)
344 0 : CALL para_env%bcast(exist)
345 0 : IF (.NOT. exist) THEN
346 : CALL cp_warn(__LOCATION__, &
347 : "User requested to restart the wavefunction from a series of restart files named: "// &
348 : TRIM(file_name)//" with extensions (.bak-n). These files do not exist."// &
349 : " Even trying to switch to a plain restart wave-function failes because the"// &
350 : " file named: "//TRIM(file_name)//" does not exist. Please check the existence of"// &
351 : " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
352 0 : " Calculation continues using ATOMIC GUESS. ")
353 0 : density_guess = safe_density_guess
354 : END IF
355 : END IF
356 2 : last_read = not_read - 1
357 : END IF
358 :
359 9459 : did_guess = .FALSE.
360 :
361 9459 : IF (dft_control%correct_el_density_dip) THEN
362 4 : tot_corr_zeff = qs_env%total_zeff_corr
363 4 : IF ((ABS(tot_corr_zeff) > 0.0_dp) .AND. (density_guess /= restart_guess)) THEN
364 : CALL cp_warn(__LOCATION__, &
365 : "Use SCF_GUESS RESTART in conjunction with "// &
366 : "CORE_CORRECTION /= 0.0 and SURFACE_DIPOLE_CORRECTION TRUE. "// &
367 : "It is always advisable to perform SURFACE_DIPOLE_CORRECTION "// &
368 : "after a simulation without the surface dipole correction "// &
369 4 : "and using the ensuing wavefunction restart file. ")
370 : END IF
371 : END IF
372 :
373 9459 : ounit = -1
374 9459 : print_log = .FALSE.
375 9459 : print_history_log = .FALSE.
376 9459 : IF (para_env%is_source()) THEN
377 : CALL section_vals_val_get(dft_section, &
378 : "SCF%PRINT%RESTART%LOG_PRINT_KEY", &
379 4768 : l_val=print_log)
380 : CALL section_vals_val_get(dft_section, &
381 : "SCF%PRINT%RESTART_HISTORY%LOG_PRINT_KEY", &
382 4768 : l_val=print_history_log)
383 4768 : IF (print_log .OR. print_history_log) THEN
384 13 : ounit = cp_logger_get_default_io_unit(logger)
385 : END IF
386 : END IF
387 :
388 9459 : IF (density_guess == restart_guess) THEN
389 492 : IF (ounit > 0) THEN
390 : WRITE (UNIT=ounit, FMT="(/,T2,A)") &
391 4 : "WFN_RESTART| Reading restart file"
392 : END IF
393 492 : IF (do_kpoints) THEN
394 12 : natoms = SIZE(particle_set)
395 : CALL read_kpoints_restart(rho_ao_kp, kpoints, work1, &
396 12 : natoms, para_env, id_nr, dft_section, natom_mismatch)
397 12 : IF (natom_mismatch) density_guess = safe_density_guess
398 : ELSE
399 : CALL read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, &
400 : id_nr=id_nr, multiplicity=dft_control%multiplicity, &
401 : dft_section=dft_section, &
402 : natom_mismatch=natom_mismatch, &
403 480 : out_unit=ounit)
404 :
405 480 : IF (natom_mismatch) THEN
406 : density_guess = safe_density_guess
407 : ELSE
408 1272 : DO ispin = 1, nspin
409 812 : IF (scf_control%level_shift /= 0.0_dp) THEN
410 0 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
411 0 : CALL cp_fm_to_fm(mo_coeff, ortho)
412 : END IF
413 :
414 : ! make all nmo vectors present orthonormal
415 : CALL get_mo_set(mo_set=mo_array(ispin), &
416 812 : mo_coeff=mo_coeff, nmo=nmo, homo=homo)
417 :
418 812 : IF (has_unit_metric) THEN
419 4 : CALL make_basis_simple(mo_coeff, nmo)
420 808 : ELSEIF (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?)
425 704 : CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
426 : END IF
427 : ! only alpha spin is kept for restricted
428 2084 : IF (dft_control%restricted) EXIT
429 : END DO
430 480 : IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
431 :
432 480 : IF (.NOT. scf_control%diagonalization%mom) THEN
433 464 : 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
441 464 : CALL set_mo_occupation(mo_array, smear=qs_env%scf_control%smear)
442 : END IF
443 : END IF
444 :
445 1312 : 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, &
449 570 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
450 : END IF !fm->dbcsr
451 :
452 : CALL calculate_density_matrix(mo_array(ispin), &
453 1312 : p_rmpv(ispin)%matrix)
454 : END DO
455 : END IF ! natom_mismatch
456 :
457 : END IF
458 :
459 : ! Maximum Overlap Method
460 492 : IF (scf_control%diagonalization%mom) THEN
461 16 : CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
462 : END IF
463 :
464 : did_guess = .TRUE.
465 : END IF
466 :
467 9459 : IF (density_guess == history_guess) THEN
468 2 : IF (not_read > 1) THEN
469 2 : IF (ounit > 0) THEN
470 : WRITE (UNIT=ounit, FMT="(/,T2,A)") &
471 1 : "WFN_RESTART| Reading restart file history"
472 : END IF
473 6 : DO i = 1, last_read
474 4 : 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 4 : dft_section=dft_section, out_unit=ounit)
478 :
479 8 : DO ispin = 1, nspin
480 4 : IF (scf_control%level_shift /= 0.0_dp) THEN
481 0 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
482 0 : CALL cp_fm_to_fm(mo_coeff, ortho)
483 : END IF
484 :
485 : ! make all nmo vectors present orthonormal
486 4 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, nmo=nmo, homo=homo)
487 :
488 4 : IF (has_unit_metric) THEN
489 0 : CALL make_basis_simple(mo_coeff, nmo)
490 : ELSE
491 : ! ortho so that one can restart for different positions (basis sets?)
492 4 : CALL make_basis_sm(mo_coeff, homo, s_sparse(1)%matrix)
493 : END IF
494 : ! only alpha spin is kept for restricted
495 12 : IF (dft_control%restricted) EXIT
496 : END DO
497 4 : IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
498 :
499 8 : DO ispin = 1, nspin
500 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
501 8 : smear=qs_env%scf_control%smear)
502 : END DO
503 :
504 8 : DO ispin = 1, nspin
505 4 : IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
506 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
507 4 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
508 : END IF !fm->dbcsr
509 8 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
510 : END DO
511 :
512 : ! Write to extrapolation pipeline
513 6 : CALL wfi_update(wf_history=qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
514 : END DO
515 : END IF
516 :
517 : did_guess = .TRUE.
518 : END IF
519 :
520 9459 : IF (density_guess == random_guess) THEN
521 :
522 52 : DO ispin = 1, nspin
523 : CALL get_mo_set(mo_set=mo_array(ispin), &
524 30 : mo_coeff=mo_coeff, nmo=nmo)
525 30 : CALL cp_fm_init_random(mo_coeff, nmo)
526 30 : IF (has_unit_metric) THEN
527 2 : CALL make_basis_simple(mo_coeff, nmo)
528 : ELSE
529 28 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
530 : END IF
531 : ! only alpha spin is kept for restricted
532 82 : IF (dft_control%restricted) EXIT
533 : END DO
534 22 : IF (dft_control%restricted) CALL mo_set_restrict(mo_array)
535 :
536 52 : DO ispin = 1, nspin
537 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
538 52 : smear=qs_env%scf_control%smear)
539 : END DO
540 :
541 52 : DO ispin = 1, nspin
542 :
543 30 : IF (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr) THEN !fm->dbcsr
544 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
545 22 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
546 : END IF !fm->dbcsr
547 :
548 52 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
549 : END DO
550 :
551 : did_guess = .TRUE.
552 : END IF
553 :
554 9459 : IF (density_guess == core_guess) THEN
555 :
556 184 : IF (do_kpoints) THEN
557 0 : CPABORT("calculate_first_density_matrix: core_guess not implemented for k-points")
558 : END IF
559 :
560 184 : CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
561 184 : IF (cneo_potential_present) THEN
562 0 : CPABORT("calculate_first_density_matrix: core_guess not implemented for CNEO")
563 : END IF
564 :
565 184 : owns_ortho = .FALSE.
566 184 : IF (.NOT. ASSOCIATED(work1)) THEN
567 46 : need_wm = .TRUE.
568 46 : CPASSERT(.NOT. ASSOCIATED(work2))
569 46 : CPASSERT(.NOT. ASSOCIATED(ortho))
570 : ELSE
571 138 : need_wm = .FALSE.
572 138 : CPASSERT(ASSOCIATED(work2))
573 138 : IF (.NOT. ASSOCIATED(ortho)) THEN
574 6 : ALLOCATE (ortho)
575 : owns_ortho = .TRUE.
576 : END IF
577 : END IF
578 :
579 : IF (need_wm) THEN
580 46 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
581 46 : CALL cp_fm_get_info(moa, matrix_struct=ao_mo_struct)
582 46 : CALL cp_fm_struct_get(ao_mo_struct, nrow_global=nao, nrow_block=nblocks)
583 : CALL cp_fm_struct_create(fmstruct=ao_ao_struct, &
584 : nrow_block=nblocks, &
585 : ncol_block=nblocks, &
586 : nrow_global=nao, &
587 : ncol_global=nao, &
588 46 : template_fmstruct=ao_mo_struct)
589 92 : ALLOCATE (work1(1))
590 46 : ALLOCATE (work2, ortho)
591 46 : CALL cp_fm_create(work1(1), ao_ao_struct)
592 46 : CALL cp_fm_create(work2, ao_ao_struct)
593 46 : CALL cp_fm_create(ortho, ao_ao_struct)
594 46 : CALL copy_dbcsr_to_fm(matrix_s_kp(1, 1)%matrix, ortho)
595 46 : CALL cp_fm_cholesky_decompose(ortho)
596 138 : CALL cp_fm_struct_release(ao_ao_struct)
597 : END IF
598 :
599 184 : ispin = 1
600 : ! Load core Hamiltonian into work matrix
601 184 : CALL copy_dbcsr_to_fm(h_core_sparse(1)%matrix, work1(ispin))
602 :
603 : ! Diagonalize the core Hamiltonian matrix and retrieve a first set of
604 : ! molecular orbitals (MOs)
605 184 : IF (has_unit_metric) THEN
606 : CALL eigensolver_simple(matrix_ks=work1(ispin), &
607 : mo_set=mo_array(ispin), &
608 : work=work2, &
609 : do_level_shift=.FALSE., &
610 : level_shift=0.0_dp, &
611 6 : use_jacobi=.FALSE., jacobi_threshold=0._dp)
612 : ELSE
613 : CALL eigensolver(matrix_ks_fm=work1(ispin), &
614 : mo_set=mo_array(ispin), &
615 : ortho=ortho, &
616 : work=work2, &
617 : cholesky_method=scf_env%cholesky_method, &
618 : do_level_shift=.FALSE., &
619 : level_shift=0.0_dp, &
620 178 : use_jacobi=.FALSE.)
621 : END IF
622 :
623 : ! Open shell case: copy alpha MOs to beta MOs
624 184 : IF (nspin == 2) THEN
625 24 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
626 24 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mob, nmo=nmo)
627 24 : CALL cp_fm_to_fm(moa, mob, nmo)
628 : END IF
629 :
630 : ! Build an initial density matrix (for each spin in the case of
631 : ! an open shell calculation) from the first MOs set
632 392 : DO ispin = 1, nspin
633 208 : CALL set_mo_occupation(mo_set=mo_array(ispin), smear=scf_control%smear)
634 392 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
635 : END DO
636 :
637 : ! release intermediate matrices
638 184 : IF (need_wm) THEN
639 46 : CALL cp_fm_release(ortho)
640 46 : CALL cp_fm_release(work2)
641 46 : CALL cp_fm_release(work1(1))
642 46 : DEALLOCATE (ortho, work2)
643 46 : DEALLOCATE (work1)
644 46 : NULLIFY (work1, work2, ortho)
645 138 : ELSE IF (owns_ortho) THEN
646 6 : DEALLOCATE (ortho)
647 : END IF
648 :
649 : did_guess = .TRUE.
650 : END IF
651 :
652 9459 : IF (density_guess == atomic_guess) THEN
653 :
654 5259 : subsys_section => section_vals_get_subs_vals(input, "SUBSYS")
655 5259 : ounit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%KINDS", extension=".Log")
656 5259 : IF (ounit > 0) THEN
657 : WRITE (UNIT=ounit, FMT="(/,(T2,A))") &
658 1141 : "Atomic guess: The first density matrix is obtained in terms of atomic orbitals", &
659 2282 : " and electronic configurations assigned to each atomic kind"
660 : END IF
661 :
662 : CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, atomic_kind_set, qs_kind_set, &
663 5259 : nspin, nelectron_spin, ounit, para_env)
664 :
665 11583 : DO ispin = 1, nspin
666 :
667 : ! The orbital transformation method (OT) requires not only an
668 : ! initial density matrix, but also an initial wavefunction (MO set)
669 11583 : IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
670 : ! get orbitals later
671 : ELSE
672 6324 : IF (need_mos) THEN
673 :
674 2418 : IF (dft_control%restricted .AND. (ispin == 2)) THEN
675 22 : CALL mo_set_restrict(mo_array)
676 : ELSE
677 : CALL get_mo_set(mo_set=mo_array(ispin), &
678 : mo_coeff=mo_coeff, &
679 2396 : nmo=nmo, nao=nao, homo=homo)
680 :
681 2396 : CALL cp_fm_set_all(mo_coeff, 0.0_dp)
682 2396 : CALL cp_fm_init_random(mo_coeff, nmo)
683 :
684 2396 : CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
685 : ! multiply times PS
686 2396 : IF (has_unit_metric) THEN
687 0 : CALL cp_fm_to_fm(mo_coeff, sv)
688 : ELSE
689 : ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
690 2396 : CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
691 : END IF
692 2396 : CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
693 :
694 2396 : CALL cp_fm_release(sv)
695 : ! and ortho the result
696 2396 : IF (has_unit_metric) THEN
697 0 : CALL make_basis_simple(mo_coeff, nmo)
698 : ELSE
699 2396 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
700 : END IF
701 : END IF
702 :
703 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
704 2418 : smear=qs_env%scf_control%smear)
705 :
706 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
707 2418 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
708 :
709 : CALL calculate_density_matrix(mo_array(ispin), &
710 2418 : p_rmpv(ispin)%matrix)
711 : END IF
712 : ! adjust el_density in case surface_dipole_correction is switched
713 : ! on and CORE_CORRECTION is non-zero
714 6324 : IF (scf_env%method == general_diag_method_nr) THEN
715 4200 : IF (dft_control%correct_surf_dip) THEN
716 8 : IF (ABS(tot_corr_zeff) > 0.0_dp) THEN
717 : CALL get_mo_set(mo_set=mo_array(ispin), &
718 : mo_coeff=mo_coeff, &
719 6 : nmo=nmo, nao=nao, homo=homo)
720 :
721 6 : CALL cp_fm_set_all(mo_coeff, 0.0_dp)
722 6 : CALL cp_fm_init_random(mo_coeff, nmo)
723 :
724 6 : CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
725 : ! multiply times PS
726 6 : IF (has_unit_metric) THEN
727 0 : CALL cp_fm_to_fm(mo_coeff, sv)
728 : ELSE
729 : ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
730 6 : CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
731 : END IF
732 6 : CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
733 :
734 6 : CALL cp_fm_release(sv)
735 : ! and ortho the result
736 6 : IF (has_unit_metric) THEN
737 0 : CALL make_basis_simple(mo_coeff, nmo)
738 : ELSE
739 6 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
740 : END IF
741 :
742 : CALL set_mo_occupation(mo_set=mo_array(ispin), smear=qs_env%scf_control%smear, &
743 6 : tot_zeff_corr=tot_corr_zeff)
744 :
745 : CALL calculate_density_matrix(mo_array(ispin), &
746 6 : p_rmpv(ispin)%matrix)
747 : END IF
748 : END IF
749 : END IF
750 :
751 : END IF
752 :
753 : END DO
754 :
755 5259 : IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method == ot_diag_method_nr)) THEN
756 : ! We fit a function to the square root of the density
757 0 : CALL qs_rho_update_rho(rho, qs_env)
758 5259 : CPASSERT(1 == 0)
759 : ! CALL cp_fm_create(sv,mo_coeff%matrix_struct,"SV")
760 : ! DO ispin=1,nspin
761 : ! CALL integrate_ppl_rspace(qs%rho%rho_r(ispin),qs_env)
762 : ! CALL cp_cfm_solve(overlap,mos)
763 : ! CALL get_mo_set(mo_set=mo_array(ispin),&
764 : ! mo_coeff=mo_coeff, nmo=nmo, nao=nao)
765 : ! CALL cp_fm_init_random(mo_coeff,nmo)
766 : ! END DO
767 : ! CALL cp_fm_release(sv)
768 : END IF
769 :
770 5259 : IF (scf_control%diagonalization%mom) THEN
771 4 : CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
772 : END IF
773 :
774 : CALL cp_print_key_finished_output(ounit, logger, subsys_section, &
775 5259 : "PRINT%KINDS")
776 :
777 5259 : did_guess = .TRUE.
778 : END IF
779 :
780 9459 : IF (density_guess == sparse_guess) THEN
781 :
782 0 : IF (ofgpw) THEN
783 0 : CPABORT("calculate_first_density_matrix: sparse_guess not implemented for OFGPW")
784 : END IF
785 0 : IF (.NOT. scf_control%use_ot) THEN
786 0 : CPABORT("calculate_first_density_matrix: sparse_guess implemented for OT only")
787 : END IF
788 0 : IF (do_kpoints) THEN
789 0 : CPABORT("calculate_first_density_matrix: sparse_guess not implemented for k-points")
790 : END IF
791 :
792 0 : eps = 1.0E-5_dp
793 :
794 0 : ounit = cp_logger_get_default_io_unit(logger)
795 0 : natoms = SIZE(particle_set)
796 0 : ALLOCATE (kind_of(natoms))
797 0 : ALLOCATE (first_sgf(natoms), last_sgf(natoms))
798 :
799 0 : checksum = dbcsr_checksum(s_sparse(1)%matrix)
800 0 : i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
801 0 : IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
802 0 : CALL dbcsr_filter(s_sparse(1)%matrix, eps)
803 0 : checksum = dbcsr_checksum(s_sparse(1)%matrix)
804 0 : i = dbcsr_get_num_blocks(s_sparse(1)%matrix); CALL para_env%sum(i)
805 0 : IF (ounit > 0) WRITE (ounit, *) 'S nblks', i, ' checksum', checksum
806 :
807 : CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, &
808 0 : last_sgf=last_sgf)
809 0 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
810 :
811 0 : ALLOCATE (pmat(SIZE(atomic_kind_set)))
812 :
813 0 : rscale = 1._dp
814 0 : IF (nspin == 2) rscale = 0.5_dp
815 0 : DO ikind = 1, SIZE(atomic_kind_set)
816 0 : atomic_kind => atomic_kind_set(ikind)
817 0 : qs_kind => qs_kind_set(ikind)
818 0 : NULLIFY (pmat(ikind)%mat)
819 0 : CALL calculate_atomic_orbitals(atomic_kind, qs_kind, pmat=pmat(ikind)%mat)
820 0 : NULLIFY (atomic_kind)
821 : END DO
822 :
823 0 : DO ispin = 1, nspin
824 : CALL get_mo_set(mo_set=mo_array(ispin), &
825 : maxocc=maxocc, &
826 0 : nelectron=nelectron)
827 : !
828 0 : CALL dbcsr_iterator_start(iter, p_rmpv(ispin)%matrix)
829 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
830 0 : CALL dbcsr_iterator_next_block(iter, irow, icol, pdata)
831 0 : ikind = kind_of(irow)
832 0 : IF (icol == irow) THEN
833 0 : IF (ispin == 1) THEN
834 : pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale + &
835 0 : pmat(ikind)%mat(:, :, 2)*rscale
836 : ELSE
837 : pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale - &
838 0 : pmat(ikind)%mat(:, :, 2)*rscale
839 : END IF
840 : END IF
841 : END DO
842 0 : CALL dbcsr_iterator_stop(iter)
843 :
844 : !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
845 0 : checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
846 0 : occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
847 0 : IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
848 : ! so far p needs to have the same sparsity as S
849 : !CALL dbcsr_filter(p_rmpv(ispin)%matrix, eps)
850 : !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
851 0 : checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
852 0 : occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
853 0 : IF (ounit > 0) WRITE (ounit, *) 'P_init occ', occ, ' checksum', checksum
854 :
855 0 : CALL dbcsr_dot(p_rmpv(ispin)%matrix, s_sparse(1)%matrix, trps1)
856 0 : rscale = REAL(nelectron, dp)/trps1
857 0 : CALL dbcsr_scale(p_rmpv(ispin)%matrix, rscale)
858 :
859 : !CALL dbcsr_verify_matrix(p_rmpv(ispin)%matrix)
860 0 : checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
861 0 : occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
862 0 : IF (ounit > 0) WRITE (ounit, *) 'P occ', occ, ' checksum', checksum
863 : !
864 : ! The orbital transformation method (OT) requires not only an
865 : ! initial density matrix, but also an initial wavefunction (MO set)
866 0 : IF (dft_control%restricted .AND. (ispin == 2)) THEN
867 0 : CALL mo_set_restrict(mo_array)
868 : ELSE
869 : CALL get_mo_set(mo_set=mo_array(ispin), &
870 : mo_coeff=mo_coeff, &
871 0 : nmo=nmo, nao=nao, homo=homo)
872 0 : CALL cp_fm_set_all(mo_coeff, 0.0_dp)
873 :
874 0 : n = MAXVAL(last_sgf - first_sgf) + 1
875 0 : size_atomic_kind_set = SIZE(atomic_kind_set)
876 :
877 0 : ALLOCATE (buff(n, n), sort_kind(size_atomic_kind_set), &
878 0 : nelec_kind(size_atomic_kind_set))
879 : !
880 : ! sort kind vs nbr electron
881 0 : DO ikind = 1, size_atomic_kind_set
882 0 : atomic_kind => atomic_kind_set(ikind)
883 0 : qs_kind => qs_kind_set(ikind)
884 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
885 : natom=natom, &
886 : atom_list=atom_list, &
887 0 : z=z)
888 : CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
889 0 : basis_set=orb_basis_set, zeff=zeff)
890 0 : nelec_kind(ikind) = SUM(elec_conf)
891 : END DO
892 0 : CALL sort(nelec_kind, size_atomic_kind_set, sort_kind)
893 : !
894 : ! a -very- naive sparse guess
895 0 : nmo_tmp = nmo
896 0 : natoms_tmp = natoms
897 0 : istart_col = 1
898 0 : iseed(1) = 4; iseed(2) = 3; iseed(3) = 2; iseed(4) = 1 ! set the seed for dlarnv
899 0 : DO i = 1, size_atomic_kind_set
900 0 : ikind = sort_kind(i)
901 0 : atomic_kind => atomic_kind_set(ikind)
902 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
903 0 : natom=natom, atom_list=atom_list)
904 0 : DO iatom = 1, natom
905 : !
906 0 : atom_a = atom_list(iatom)
907 0 : istart_row = first_sgf(atom_a)
908 0 : n_rows = last_sgf(atom_a) - first_sgf(atom_a) + 1
909 : !
910 : ! compute the "potential" nbr of states for this atom
911 0 : n_cols = MAX(INT(REAL(nmo_tmp, dp)/REAL(natoms_tmp, dp)), 1)
912 0 : IF (n_cols > n_rows) n_cols = n_rows
913 : !
914 0 : nmo_tmp = nmo_tmp - n_cols
915 0 : natoms_tmp = natoms_tmp - 1
916 0 : CPASSERT(nmo_tmp >= 0)
917 0 : CPASSERT(natoms_tmp >= 0)
918 0 : DO j = 1, n_cols
919 0 : CALL dlarnv(1, iseed, n_rows, buff(1, j))
920 : END DO
921 : CALL cp_fm_set_submatrix(mo_coeff, buff, istart_row, istart_col, &
922 0 : n_rows, n_cols)
923 0 : istart_col = istart_col + n_cols
924 : END DO
925 : END DO
926 :
927 0 : CPASSERT(istart_col > nmo)
928 :
929 0 : DEALLOCATE (buff, nelec_kind, sort_kind)
930 :
931 : IF (.FALSE.) THEN
932 : ALLOCATE (buff(nao, 1), buff2(nao, 1))
933 : DO i = 1, nmo
934 : CALL cp_fm_get_submatrix(mo_coeff, buff, 1, i, nao, 1)
935 : IF (SUM(buff**2) < 1E-10_dp) THEN
936 : IF (ounit > 0) THEN
937 : WRITE (ounit, *) 'wrong', i, SUM(buff**2)
938 : END IF
939 : END IF
940 : length = SQRT(DOT_PRODUCT(buff(:, 1), buff(:, 1)))
941 : buff(:, :) = buff(:, :)/length
942 : DO j = i + 1, nmo
943 : CALL cp_fm_get_submatrix(mo_coeff, buff2, 1, j, nao, 1)
944 : length = SQRT(DOT_PRODUCT(buff2(:, 1), buff2(:, 1)))
945 : buff2(:, :) = buff2(:, :)/length
946 : IF (ABS(DOT_PRODUCT(buff(:, 1), buff2(:, 1)) - 1.0_dp) < 1E-10_dp) THEN
947 : IF (ounit > 0) THEN
948 : WRITE (ounit, *) 'wrong2', i, j, DOT_PRODUCT(buff(:, 1), buff2(:, 1))
949 : DO ikind = 1, nao
950 : IF (ABS(mo_coeff%local_data(ikind, i)) > 1e-10_dp) THEN
951 : WRITE (ounit, *) 'c1', ikind, mo_coeff%local_data(ikind, i)
952 : END IF
953 : IF (ABS(mo_coeff%local_data(ikind, j)) > 1e-10_dp) THEN
954 : WRITE (ounit, *) 'c2', ikind, mo_coeff%local_data(ikind, j)
955 : END IF
956 : END DO
957 : END IF
958 : CPABORT("Something went wrong with sparse_guess!")
959 : END IF
960 : END DO
961 : END DO
962 : DEALLOCATE (buff, buff2)
963 :
964 : END IF
965 : !
966 0 : CALL cp_fm_to_dbcsr_row_template(mo_dbcsr, mo_coeff, s_sparse(1)%matrix)
967 : !CALL dbcsr_verify_matrix(mo_dbcsr)
968 0 : checksum = dbcsr_checksum(mo_dbcsr)
969 :
970 0 : occ = dbcsr_get_occupation(mo_dbcsr)
971 0 : IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
972 0 : CALL dbcsr_filter(mo_dbcsr, eps)
973 : !CALL dbcsr_verify_matrix(mo_dbcsr)
974 0 : occ = dbcsr_get_occupation(mo_dbcsr)
975 0 : checksum = dbcsr_checksum(mo_dbcsr)
976 0 : IF (ounit > 0) WRITE (ounit, *) 'C occ', occ, ' checksum', checksum
977 : !
978 : ! multiply times PS
979 0 : IF (has_unit_metric) THEN
980 0 : CPABORT("has_unit_metric will be removed soon")
981 : END IF
982 : !
983 : ! S*C
984 0 : CALL dbcsr_copy(mo_tmp_dbcsr, mo_dbcsr, name="mo_tmp")
985 : CALL dbcsr_multiply("N", "N", 1.0_dp, s_sparse(1)%matrix, mo_dbcsr, &
986 : 0.0_dp, mo_tmp_dbcsr, &
987 0 : retain_sparsity=.TRUE.)
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 0 : CALL dbcsr_filter(mo_tmp_dbcsr, eps)
993 : !CALL dbcsr_verify_matrix(mo_tmp_dbcsr)
994 0 : checksum = dbcsr_checksum(mo_tmp_dbcsr)
995 0 : occ = dbcsr_get_occupation(mo_tmp_dbcsr)
996 0 : IF (ounit > 0) WRITE (ounit, *) 'S*C occ', occ, ' checksum', checksum
997 : !
998 : ! P*SC
999 : ! the destroy is needed for the moment to avoid memory leaks !
1000 : ! This one is not needed because _destroy takes care of zeroing.
1001 : CALL dbcsr_multiply("N", "N", 1.0_dp, p_rmpv(ispin)%matrix, &
1002 0 : mo_tmp_dbcsr, 0.0_dp, mo_dbcsr)
1003 : IF (.FALSE.) 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 0 : CALL dbcsr_filter(mo_dbcsr, eps)
1008 : !CALL dbcsr_verify_matrix(mo_dbcsr)
1009 0 : checksum = dbcsr_checksum(mo_dbcsr)
1010 0 : occ = dbcsr_get_occupation(mo_dbcsr)
1011 0 : IF (ounit > 0) WRITE (ounit, *) 'P*SC occ', occ, ' checksum', checksum
1012 : !
1013 0 : CALL copy_dbcsr_to_fm(mo_dbcsr, mo_coeff)
1014 :
1015 0 : CALL dbcsr_release(mo_dbcsr)
1016 0 : CALL dbcsr_release(mo_tmp_dbcsr)
1017 :
1018 : ! and ortho the result
1019 0 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1020 : END IF
1021 :
1022 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
1023 0 : smear=qs_env%scf_control%smear)
1024 :
1025 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1026 0 : mo_array(ispin)%mo_coeff_b) !fm->dbcsr
1027 :
1028 : CALL calculate_density_matrix(mo_array(ispin), &
1029 0 : p_rmpv(ispin)%matrix)
1030 0 : DO ikind = 1, SIZE(atomic_kind_set)
1031 0 : IF (ASSOCIATED(pmat(ikind)%mat)) THEN
1032 0 : DEALLOCATE (pmat(ikind)%mat)
1033 : END IF
1034 : END DO
1035 : END DO
1036 :
1037 0 : DEALLOCATE (pmat)
1038 :
1039 0 : DEALLOCATE (kind_of)
1040 :
1041 0 : DEALLOCATE (first_sgf, last_sgf)
1042 :
1043 0 : did_guess = .TRUE.
1044 : END IF
1045 9459 : IF (density_guess == mopac_guess) THEN
1046 :
1047 : CALL calculate_mopac_dm(p_rmpv, s_sparse(1)%matrix, has_unit_metric, dft_control, &
1048 : particle_set, atomic_kind_set, qs_kind_set, &
1049 2572 : nspin, nelectron_spin, para_env)
1050 :
1051 5244 : DO ispin = 1, nspin
1052 : ! The orbital transformation method (OT) requires not only an
1053 : ! initial density matrix, but also an initial wavefunction (MO set)
1054 5244 : IF (need_mos) THEN
1055 228 : IF (dft_control%restricted .AND. (ispin == 2)) THEN
1056 2 : CALL mo_set_restrict(mo_array)
1057 : ELSE
1058 : CALL get_mo_set(mo_set=mo_array(ispin), &
1059 : mo_coeff=mo_coeff, &
1060 226 : nmo=nmo, homo=homo)
1061 226 : CALL cp_fm_init_random(mo_coeff, nmo)
1062 226 : CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
1063 : ! multiply times PS
1064 226 : IF (has_unit_metric) THEN
1065 180 : CALL cp_fm_to_fm(mo_coeff, sv)
1066 : ELSE
1067 46 : CALL cp_dbcsr_sm_fm_multiply(s_sparse(1)%matrix, mo_coeff, sv, nmo)
1068 : END IF
1069 : ! here we could easily multiply with the diag that we actually have replicated already
1070 226 : CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
1071 226 : CALL cp_fm_release(sv)
1072 : ! and ortho the result
1073 226 : IF (has_unit_metric) THEN
1074 180 : CALL make_basis_simple(mo_coeff, nmo)
1075 : ELSE
1076 46 : CALL make_basis_sm(mo_coeff, nmo, s_sparse(1)%matrix)
1077 : END IF
1078 : END IF
1079 :
1080 : CALL set_mo_occupation(mo_set=mo_array(ispin), &
1081 228 : smear=qs_env%scf_control%smear)
1082 : CALL copy_fm_to_dbcsr(mo_array(ispin)%mo_coeff, &
1083 228 : mo_array(ispin)%mo_coeff_b)
1084 :
1085 : CALL calculate_density_matrix(mo_array(ispin), &
1086 228 : p_rmpv(ispin)%matrix)
1087 : END IF
1088 : END DO
1089 :
1090 : did_guess = .TRUE.
1091 : END IF
1092 : !
1093 : ! EHT guess (gfn0-xTB)
1094 9459 : IF (density_guess == eht_guess) THEN
1095 4 : CALL calculate_eht_guess(qs_env, mo_array)
1096 8 : DO ispin = 1, nspin
1097 8 : CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
1098 : END DO
1099 : did_guess = .TRUE.
1100 : END IF
1101 : ! switch_surf_dip [SGh]
1102 9459 : IF (dft_control%switch_surf_dip) THEN
1103 4 : DO ispin = 1, nspin
1104 : CALL reassign_allocated_mos(mos_last_converged(ispin), &
1105 4 : mo_array(ispin))
1106 : END DO
1107 : END IF
1108 :
1109 9459 : IF (density_guess == no_guess) THEN
1110 : did_guess = .TRUE.
1111 : END IF
1112 :
1113 8535 : IF (.NOT. did_guess) THEN
1114 0 : CPABORT("An invalid keyword for the initial density guess was specified")
1115 : END IF
1116 :
1117 9459 : CALL timestop(handle)
1118 :
1119 18918 : END SUBROUTINE calculate_first_density_matrix
1120 :
1121 : ! **************************************************************************************************
1122 : !> \brief returns a block diagonal fock matrix.
1123 : !> \param matrix_f ...
1124 : !> \param atomic_kind_set ...
1125 : !> \param qs_kind_set ...
1126 : !> \param ounit ...
1127 : ! **************************************************************************************************
1128 98 : SUBROUTINE calculate_atomic_fock_matrix(matrix_f, atomic_kind_set, qs_kind_set, ounit)
1129 : TYPE(dbcsr_type), INTENT(INOUT) :: matrix_f
1130 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1131 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1132 : INTEGER, INTENT(IN) :: ounit
1133 :
1134 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_atomic_fock_matrix'
1135 :
1136 : INTEGER :: handle, icol, ikind, irow
1137 98 : INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
1138 98 : REAL(dp), DIMENSION(:, :), POINTER :: block
1139 98 : TYPE(atom_matrix_type), ALLOCATABLE, DIMENSION(:) :: fmat
1140 : TYPE(atomic_kind_type), POINTER :: atomic_kind
1141 : TYPE(dbcsr_iterator_type) :: iter
1142 : TYPE(qs_kind_type), POINTER :: qs_kind
1143 :
1144 98 : CALL timeset(routineN, handle)
1145 :
1146 98 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
1147 432 : ALLOCATE (fmat(SIZE(atomic_kind_set)))
1148 :
1149 : ! precompute the atomic blocks for each atomic-kind
1150 236 : DO ikind = 1, SIZE(atomic_kind_set)
1151 138 : atomic_kind => atomic_kind_set(ikind)
1152 138 : qs_kind => qs_kind_set(ikind)
1153 138 : NULLIFY (fmat(ikind)%mat)
1154 138 : IF (ounit > 0) WRITE (UNIT=ounit, FMT="(/,T2,A)") &
1155 69 : "Calculating atomic Fock matrix for atomic kind: "//TRIM(atomic_kind%name)
1156 :
1157 : !Currently only ispin=1 is supported
1158 : CALL calculate_atomic_orbitals(atomic_kind, qs_kind, iunit=ounit, &
1159 236 : fmat=fmat(ikind)%mat)
1160 : END DO
1161 :
1162 : ! zero result matrix
1163 98 : CALL dbcsr_set(matrix_f, 0.0_dp)
1164 :
1165 : ! copy precomputed blocks onto diagonal of result matrix
1166 98 : CALL dbcsr_iterator_start(iter, matrix_f)
1167 217 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1168 119 : CALL dbcsr_iterator_next_block(iter, irow, icol, block)
1169 119 : ikind = kind_of(irow)
1170 6937 : IF (icol == irow) block(:, :) = fmat(ikind)%mat(:, :, 1)
1171 : END DO
1172 98 : CALL dbcsr_iterator_stop(iter)
1173 :
1174 : ! cleanup
1175 236 : DO ikind = 1, SIZE(atomic_kind_set)
1176 236 : DEALLOCATE (fmat(ikind)%mat)
1177 : END DO
1178 98 : DEALLOCATE (fmat)
1179 :
1180 98 : CALL timestop(handle)
1181 :
1182 294 : END SUBROUTINE calculate_atomic_fock_matrix
1183 :
1184 : ! **************************************************************************************************
1185 : !> \brief returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
1186 : !> \param pmat ...
1187 : !> \param matrix_s ...
1188 : !> \param has_unit_metric ...
1189 : !> \param dft_control ...
1190 : !> \param particle_set ...
1191 : !> \param atomic_kind_set ...
1192 : !> \param qs_kind_set ...
1193 : !> \param nspin ...
1194 : !> \param nelectron_spin ...
1195 : !> \param para_env ...
1196 : ! **************************************************************************************************
1197 2666 : SUBROUTINE calculate_mopac_dm(pmat, matrix_s, has_unit_metric, &
1198 : dft_control, particle_set, atomic_kind_set, qs_kind_set, &
1199 2666 : nspin, nelectron_spin, para_env)
1200 : TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: pmat
1201 : TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s
1202 : LOGICAL :: has_unit_metric
1203 : TYPE(dft_control_type), POINTER :: dft_control
1204 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1205 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1206 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1207 : INTEGER, INTENT(IN) :: nspin
1208 : INTEGER, DIMENSION(:), INTENT(IN) :: nelectron_spin
1209 : TYPE(mp_para_env_type) :: para_env
1210 :
1211 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_mopac_dm'
1212 :
1213 : INTEGER :: atom_a, handle, iatom, ikind, iset, &
1214 : isgf, isgfa, ishell, ispin, la, maxl, &
1215 : maxll, na, nao, natom, ncount, nset, &
1216 : nsgf, z
1217 : INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf
1218 : INTEGER, DIMENSION(25) :: laox, naox
1219 : INTEGER, DIMENSION(5) :: occupation
1220 2666 : INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nshell
1221 2666 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, l, last_sgfa
1222 : LOGICAL :: has_pot
1223 : REAL(KIND=dp) :: maxocc, my_sum, nelec, occ, paa, rscale, &
1224 : trps1, trps2, yy, zeff
1225 2666 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: econf, pdiag, sdiag
1226 : REAL(KIND=dp), DIMENSION(0:3) :: edftb
1227 : TYPE(all_potential_type), POINTER :: all_potential
1228 : TYPE(cneo_potential_type), POINTER :: cneo_potential
1229 : TYPE(dbcsr_type), POINTER :: matrix_p
1230 : TYPE(gth_potential_type), POINTER :: gth_potential
1231 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1232 : TYPE(sgp_potential_type), POINTER :: sgp_potential
1233 : TYPE(xtb_atom_type), POINTER :: xtb_kind
1234 :
1235 2666 : CALL timeset(routineN, handle)
1236 :
1237 5440 : DO ispin = 1, nspin
1238 2774 : matrix_p => pmat(ispin)%matrix
1239 5440 : CALL dbcsr_set(matrix_p, 0.0_dp)
1240 : END DO
1241 :
1242 2666 : natom = SIZE(particle_set)
1243 2666 : CALL dbcsr_get_info(pmat(1)%matrix, nfullrows_total=nao)
1244 2666 : IF (nspin == 1) THEN
1245 : maxocc = 2.0_dp
1246 : ELSE
1247 108 : maxocc = 1.0_dp
1248 : END IF
1249 :
1250 7998 : ALLOCATE (first_sgf(natom))
1251 :
1252 2666 : CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf)
1253 2666 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxl)
1254 :
1255 7998 : ALLOCATE (econf(0:maxl))
1256 :
1257 7998 : ALLOCATE (pdiag(nao))
1258 2666 : pdiag(:) = 0.0_dp
1259 :
1260 5332 : ALLOCATE (sdiag(nao))
1261 :
1262 2666 : sdiag(:) = 0.0_dp
1263 2666 : IF (has_unit_metric) THEN
1264 12634 : sdiag(:) = 1.0_dp
1265 : ELSE
1266 2302 : CALL dbcsr_get_diag(matrix_s, sdiag)
1267 2302 : CALL para_env%sum(sdiag)
1268 : END IF
1269 :
1270 2666 : ncount = 0
1271 2666 : trps1 = 0.0_dp
1272 2666 : trps2 = 0.0_dp
1273 2666 : pdiag(:) = 0.0_dp
1274 :
1275 7998 : IF (SUM(nelectron_spin) /= 0) THEN
1276 7142 : DO ikind = 1, SIZE(atomic_kind_set)
1277 :
1278 4490 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
1279 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1280 : all_potential=all_potential, &
1281 : gth_potential=gth_potential, &
1282 : sgp_potential=sgp_potential, &
1283 4490 : cneo_potential=cneo_potential)
1284 : has_pot = ASSOCIATED(all_potential) .OR. ASSOCIATED(gth_potential) .OR. &
1285 4490 : ASSOCIATED(sgp_potential) .OR. ASSOCIATED(cneo_potential)
1286 :
1287 4490 : IF (dft_control%qs_control%dftb) THEN
1288 : CALL get_dftb_atom_param(qs_kind_set(ikind)%dftb_parameter, &
1289 1312 : lmax=maxll, occupation=edftb)
1290 1312 : maxll = MIN(maxll, maxl)
1291 4020 : econf(0:maxl) = edftb(0:maxl)
1292 3178 : ELSEIF (dft_control%qs_control%xtb) THEN
1293 2132 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
1294 2132 : CALL get_xtb_atom_param(xtb_kind, z=z, natorb=nsgf, nao=naox, lao=laox, occupation=occupation)
1295 1046 : ELSEIF (has_pot) THEN
1296 1046 : CALL get_atomic_kind(atomic_kind_set(ikind), z=z)
1297 1046 : CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1298 1046 : maxll = MIN(SIZE(elec_conf) - 1, maxl)
1299 1046 : econf(:) = 0.0_dp
1300 3288 : econf(0:maxll) = 0.5_dp*maxocc*REAL(elec_conf(0:maxll), dp)
1301 : ELSE
1302 : CYCLE
1303 : END IF
1304 :
1305 : ! MOPAC TYPE GUESS
1306 11632 : IF (dft_control%qs_control%dftb) THEN
1307 5660 : DO iatom = 1, natom
1308 4348 : atom_a = atom_list(iatom)
1309 4348 : isgfa = first_sgf(atom_a)
1310 12456 : DO la = 0, maxll
1311 4348 : SELECT CASE (la)
1312 : CASE (0)
1313 4348 : pdiag(isgfa) = econf(0)
1314 : CASE (1)
1315 2112 : pdiag(isgfa + 1) = econf(1)/3._dp
1316 2112 : pdiag(isgfa + 2) = econf(1)/3._dp
1317 2112 : pdiag(isgfa + 3) = econf(1)/3._dp
1318 : CASE (2)
1319 336 : pdiag(isgfa + 4) = econf(2)/5._dp
1320 336 : pdiag(isgfa + 5) = econf(2)/5._dp
1321 336 : pdiag(isgfa + 6) = econf(2)/5._dp
1322 336 : pdiag(isgfa + 7) = econf(2)/5._dp
1323 336 : pdiag(isgfa + 8) = econf(2)/5._dp
1324 : CASE (3)
1325 0 : pdiag(isgfa + 9) = econf(3)/7._dp
1326 0 : pdiag(isgfa + 10) = econf(3)/7._dp
1327 0 : pdiag(isgfa + 11) = econf(3)/7._dp
1328 0 : pdiag(isgfa + 12) = econf(3)/7._dp
1329 0 : pdiag(isgfa + 13) = econf(3)/7._dp
1330 0 : pdiag(isgfa + 14) = econf(3)/7._dp
1331 0 : pdiag(isgfa + 15) = econf(3)/7._dp
1332 : CASE DEFAULT
1333 6796 : CPABORT("Only 0, 1, 2, 3 are supported as the value of la")
1334 : END SELECT
1335 : END DO
1336 : END DO
1337 3178 : ELSEIF (dft_control%qs_control%xtb) THEN
1338 10422 : DO iatom = 1, natom
1339 8290 : atom_a = atom_list(iatom)
1340 8290 : isgfa = first_sgf(atom_a)
1341 10422 : IF (z == 1 .AND. nsgf == 2) THEN
1342 : ! Hydrogen 2s basis
1343 1874 : pdiag(isgfa) = 1.0_dp
1344 1874 : pdiag(isgfa + 1) = 0.0_dp
1345 : ELSE
1346 58006 : DO isgf = 1, nsgf
1347 51590 : na = naox(isgf)
1348 51590 : la = laox(isgf)
1349 51590 : occ = REAL(occupation(la + 1), dp)/REAL(2*la + 1, dp)
1350 58006 : pdiag(isgfa + isgf - 1) = occ
1351 : END DO
1352 : END IF
1353 : END DO
1354 1046 : ELSEIF (dft_control%qs_control%semi_empirical) THEN
1355 966 : yy = REAL(dft_control%charge, KIND=dp)/REAL(nao, KIND=dp)
1356 5522 : DO iatom = 1, natom
1357 4556 : atom_a = atom_list(iatom)
1358 4556 : isgfa = first_sgf(atom_a)
1359 966 : SELECT CASE (nsgf)
1360 : CASE (1) ! s-basis
1361 2212 : pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1362 : CASE (4) ! sp-basis
1363 2218 : IF (z == 1) THEN
1364 : ! special case: hydrogen with sp basis
1365 136 : pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1366 136 : pdiag(isgfa + 1) = 0._dp
1367 136 : pdiag(isgfa + 2) = 0._dp
1368 136 : pdiag(isgfa + 3) = 0._dp
1369 : ELSE
1370 2082 : pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1371 2082 : pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1372 2082 : pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1373 2082 : pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1374 : END IF
1375 : CASE (9) ! spd-basis
1376 126 : IF (z < 21 .OR. z > 30 .AND. z < 39 .OR. z > 48 .AND. z < 57) THEN
1377 : ! Main Group Element: The "d" shell is formally empty.
1378 92 : pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1379 92 : pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1380 92 : pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1381 92 : pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1382 92 : pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1383 92 : pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1384 92 : pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1385 92 : pdiag(isgfa + 7) = (-yy)*0.5_dp*maxocc
1386 92 : pdiag(isgfa + 8) = (-yy)*0.5_dp*maxocc
1387 34 : ELSE IF (z < 99) THEN
1388 34 : my_sum = zeff - 9.0_dp*yy
1389 : ! First, put 2 electrons in the 's' shell
1390 34 : pdiag(isgfa) = (MAX(0.0_dp, MIN(my_sum, 2.0_dp)))*0.5_dp*maxocc
1391 34 : my_sum = my_sum - 2.0_dp
1392 34 : IF (my_sum > 0.0_dp) THEN
1393 : ! Now put as many electrons as possible into the 'd' shell
1394 30 : pdiag(isgfa + 4) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1395 30 : pdiag(isgfa + 5) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1396 30 : pdiag(isgfa + 6) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1397 30 : pdiag(isgfa + 7) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1398 30 : pdiag(isgfa + 8) = (MAX(0.0_dp, MIN(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1399 30 : my_sum = MAX(0.0_dp, my_sum - 10.0_dp)
1400 : ! Put the remaining electrons in the 'p' shell
1401 30 : pdiag(isgfa + 1) = (my_sum/3.0_dp)*0.5_dp*maxocc
1402 30 : pdiag(isgfa + 2) = (my_sum/3.0_dp)*0.5_dp*maxocc
1403 30 : pdiag(isgfa + 3) = (my_sum/3.0_dp)*0.5_dp*maxocc
1404 : END IF
1405 : END IF
1406 : CASE DEFAULT
1407 : CALL cp_abort(__LOCATION__, &
1408 : "Only 1 for s-basis, 4 for sp-basis and 9 for spd-basis "// &
1409 : "are supported as the value of nsgf in the MOPAC type "// &
1410 4556 : "guess for semi-empirical methods")
1411 : END SELECT
1412 : END DO
1413 : ELSE
1414 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1415 : nset=nset, &
1416 : nshell=nshell, &
1417 : l=l, &
1418 : first_sgf=first_sgfa, &
1419 80 : last_sgf=last_sgfa)
1420 :
1421 212 : DO iset = 1, nset
1422 516 : DO ishell = 1, nshell(iset)
1423 304 : la = l(ishell, iset)
1424 304 : nelec = maxocc*REAL(2*la + 1, dp)
1425 436 : IF (econf(la) > 0.0_dp) THEN
1426 148 : IF (econf(la) >= nelec) THEN
1427 68 : paa = maxocc
1428 68 : econf(la) = econf(la) - nelec
1429 : ELSE
1430 80 : paa = maxocc*econf(la)/nelec
1431 80 : econf(la) = 0.0_dp
1432 80 : ncount = ncount + NINT(nelec/maxocc)
1433 : END IF
1434 432 : DO isgfa = first_sgfa(ishell, iset), last_sgfa(ishell, iset)
1435 2604 : DO iatom = 1, natom
1436 2172 : atom_a = atom_list(iatom)
1437 2172 : isgf = first_sgf(atom_a) + isgfa - 1
1438 2172 : pdiag(isgf) = paa
1439 2456 : IF (paa == maxocc) THEN
1440 538 : trps1 = trps1 + paa*sdiag(isgf)
1441 : ELSE
1442 1634 : trps2 = trps2 + paa*sdiag(isgf)
1443 : END IF
1444 : END DO
1445 : END DO
1446 : END IF
1447 : END DO ! ishell
1448 : END DO ! iset
1449 : END IF
1450 : END DO ! ikind
1451 :
1452 2652 : IF (trps2 == 0.0_dp) THEN
1453 82514 : DO isgf = 1, nao
1454 82514 : IF (sdiag(isgf) > 0.0_dp) pdiag(isgf) = pdiag(isgf)/sdiag(isgf)
1455 : END DO
1456 5290 : DO ispin = 1, nspin
1457 5290 : IF (nelectron_spin(ispin) /= 0) THEN
1458 2692 : matrix_p => pmat(ispin)%matrix
1459 2692 : CALL dbcsr_set_diag(matrix_p, pdiag)
1460 : END IF
1461 : END DO
1462 : ELSE
1463 120 : DO ispin = 1, nspin
1464 120 : IF (nelectron_spin(ispin) /= 0) THEN
1465 62 : rscale = (REAL(nelectron_spin(ispin), dp) - trps1)/trps2
1466 5674 : DO isgf = 1, nao
1467 5674 : IF (pdiag(isgf) < maxocc) pdiag(isgf) = rscale*pdiag(isgf)
1468 : END DO
1469 62 : matrix_p => pmat(ispin)%matrix
1470 62 : CALL dbcsr_set_diag(matrix_p, pdiag)
1471 5674 : DO isgf = 1, nao
1472 5674 : IF (pdiag(isgf) < maxocc) pdiag(isgf) = pdiag(isgf)/rscale
1473 : END DO
1474 : END IF
1475 : END DO
1476 : END IF
1477 : END IF
1478 :
1479 2666 : DEALLOCATE (econf)
1480 :
1481 2666 : DEALLOCATE (first_sgf)
1482 :
1483 2666 : DEALLOCATE (pdiag)
1484 :
1485 2666 : DEALLOCATE (sdiag)
1486 :
1487 2666 : CALL timestop(handle)
1488 :
1489 7998 : END SUBROUTINE calculate_mopac_dm
1490 :
1491 0 : END MODULE qs_initial_guess
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