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 Determine active space Hamiltonian
10 : !> \par History
11 : !> 04.2016 created [JGH]
12 : !> \author JGH
13 : ! **************************************************************************************************
14 : MODULE qs_active_space_methods
15 : USE admm_types, ONLY: admm_type, &
16 : get_admm_env, &
17 : admm_env_release
18 : USE atomic_kind_types, ONLY: atomic_kind_type
19 : USE basis_set_types, ONLY: allocate_sto_basis_set, &
20 : create_gto_from_sto_basis, &
21 : deallocate_sto_basis_set, &
22 : gto_basis_set_type, &
23 : init_orb_basis_set, &
24 : set_sto_basis_set, &
25 : srules, &
26 : sto_basis_set_type
27 : USE cell_types, ONLY: cell_type, use_perd_none, use_perd_xyz
28 : USE cell_methods, ONLY: init_cell, set_cell_param, write_cell_low
29 : USE cp_blacs_env, ONLY: cp_blacs_env_type, cp_blacs_env_create, cp_blacs_env_release, BLACS_GRID_SQUARE
30 : USE cp_control_types, ONLY: dft_control_type, qs_control_type
31 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t, &
32 : cp_dbcsr_sm_fm_multiply, &
33 : dbcsr_allocate_matrix_set, &
34 : cp_dbcsr_m_by_n_from_template, copy_dbcsr_to_fm
35 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
36 : USE cp_files, ONLY: close_file, &
37 : file_exists, &
38 : open_file
39 : USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
40 : USE cp_fm_struct, ONLY: cp_fm_struct_create, &
41 : cp_fm_struct_release, &
42 : cp_fm_struct_type
43 : USE cp_fm_types, ONLY: &
44 : cp_fm_create, cp_fm_get_element, cp_fm_get_info, cp_fm_init_random, cp_fm_release, &
45 : cp_fm_set_all, cp_fm_set_element, cp_fm_to_fm, cp_fm_type, cp_fm_write_formatted
46 : USE cp_log_handling, ONLY: cp_get_default_logger, &
47 : cp_logger_get_default_io_unit, &
48 : cp_logger_type
49 : USE cp_output_handling, ONLY: &
50 : cp_p_file, cp_print_key_finished_output, cp_print_key_should_output, cp_print_key_unit_nr, &
51 : debug_print_level, high_print_level, low_print_level, medium_print_level, &
52 : silent_print_level
53 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
54 : USE cp_dbcsr_api, ONLY: &
55 : dbcsr_copy, dbcsr_csr_create, dbcsr_csr_type, dbcsr_p_type, dbcsr_type, dbcsr_release, &
56 : dbcsr_type_no_symmetry, dbcsr_create, dbcsr_set, dbcsr_multiply, dbcsr_iterator_next_block, &
57 : dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_blocks_left, &
58 : dbcsr_iterator_type, dbcsr_type_symmetric, dbcsr_get_occupation, dbcsr_get_info
59 : USE erf_complex, ONLY: erfz_fast
60 : USE group_dist_types, ONLY: get_group_dist, release_group_dist, group_dist_d1_type
61 : USE input_constants, ONLY: &
62 : casci_canonical, eri_method_full_gpw, eri_method_gpw_ht, eri_operator_coulomb, &
63 : eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_yukawa, &
64 : eri_operator_trunc, eri_operator_lr_trunc, &
65 : manual_selection, mao_projection, no_solver, qiskit_solver, wannier_projection, &
66 : eri_poisson_analytic, eri_poisson_periodic, eri_poisson_mt, high_spin_roks
67 : USE input_section_types, ONLY: section_vals_get, section_vals_get_subs_vals, &
68 : section_vals_set_subs_vals, section_vals_type, &
69 : section_vals_val_get, &
70 : section_vals_val_set
71 : USE ISO_C_BINDING, ONLY: c_null_char
72 : USE kinds, ONLY: default_path_length, &
73 : default_string_length, &
74 : dp, &
75 : int_8
76 : USE hfx_types, ONLY: hfx_create, hfx_release
77 : USE machine, ONLY: m_walltime, m_flush
78 : USE mathlib, ONLY: diamat_all
79 : USE mathconstants, ONLY: fourpi, twopi, pi, rootpi
80 : USE memory_utilities, ONLY: reallocate
81 : USE message_passing, ONLY: mp_comm_type, &
82 : mp_para_env_type, &
83 : mp_para_env_release
84 : USE mp2_gpw, ONLY: create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
85 : USE mt_util, ONLY: MT0D
86 : USE parallel_gemm_api, ONLY: parallel_gemm
87 : USE particle_list_types, ONLY: particle_list_type
88 : USE particle_types, ONLY: particle_type
89 : USE periodic_table, ONLY: ptable
90 : USE physcon, ONLY: angstrom, bohr
91 : USE preconditioner_types, ONLY: preconditioner_type
92 : USE pw_env_methods, ONLY: pw_env_create, &
93 : pw_env_rebuild
94 : USE pw_env_types, ONLY: pw_env_get, &
95 : pw_env_release, &
96 : pw_env_type
97 : USE pw_methods, ONLY: pw_integrate_function, &
98 : pw_multiply, &
99 : pw_multiply_with, &
100 : pw_transfer, &
101 : pw_zero, pw_integral_ab, pw_scale, &
102 : pw_gauss_damp, pw_compl_gauss_damp
103 : USE pw_poisson_methods, ONLY: pw_poisson_rebuild, &
104 : pw_poisson_solve
105 : USE pw_poisson_types, ONLY: ANALYTIC0D, &
106 : PERIODIC3D, &
107 : greens_fn_type, &
108 : pw_poisson_analytic, &
109 : pw_poisson_periodic, &
110 : pw_poisson_type
111 : USE pw_pool_types, ONLY: &
112 : pw_pool_type
113 : USE pw_types, ONLY: &
114 : pw_c1d_gs_type, &
115 : pw_r3d_rs_type
116 : USE qcschema, ONLY: qcschema_env_create, &
117 : qcschema_env_release, &
118 : qcschema_to_hdf5, &
119 : qcschema_type
120 : USE qs_active_space_types, ONLY: active_space_type, &
121 : create_active_space_type, &
122 : csr_idx_from_combined, &
123 : csr_idx_to_combined, &
124 : eri_type, &
125 : eri_type_eri_element_func
126 : USE qs_active_space_utils, ONLY: eri_to_array, &
127 : subspace_matrix_to_array
128 : USE qs_collocate_density, ONLY: calculate_wavefunction
129 : USE qs_density_matrices, ONLY: calculate_density_matrix
130 : USE qs_energy_types, ONLY: qs_energy_type
131 : USE qs_environment_types, ONLY: get_qs_env, &
132 : qs_environment_type, &
133 : set_qs_env
134 : USE qs_integrate_potential, ONLY: integrate_v_rspace
135 : USE qs_kind_types, ONLY: qs_kind_type
136 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
137 : evaluate_core_matrix_traces
138 : USE qs_ks_types, ONLY: qs_ks_did_change, &
139 : qs_ks_env_type, set_ks_env
140 : USE qs_mo_io, ONLY: write_mo_set_to_output_unit
141 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
142 : USE qs_mo_types, ONLY: allocate_mo_set, &
143 : get_mo_set, &
144 : init_mo_set, &
145 : mo_set_type
146 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type, release_neighbor_list_sets
147 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
148 : USE qs_rho_methods, ONLY: qs_rho_update_rho
149 : USE qs_rho_types, ONLY: qs_rho_get, &
150 : qs_rho_type
151 : USE qs_subsys_types, ONLY: qs_subsys_get, &
152 : qs_subsys_type
153 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
154 : USE scf_control_types, ONLY: scf_control_type
155 : #ifndef __NO_SOCKETS
156 : USE sockets_interface, ONLY: accept_socket, &
157 : close_socket, &
158 : listen_socket, &
159 : open_bind_socket, &
160 : readbuffer, &
161 : remove_socket_file, &
162 : writebuffer
163 : #endif
164 : USE task_list_methods, ONLY: generate_qs_task_list
165 : USE task_list_types, ONLY: allocate_task_list, &
166 : deallocate_task_list, &
167 : task_list_type
168 : USE util, ONLY: get_limit
169 : #include "./base/base_uses.f90"
170 :
171 : IMPLICIT NONE
172 : PRIVATE
173 :
174 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_active_space_methods'
175 :
176 : PUBLIC :: active_space_main
177 :
178 : TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_print
179 : INTEGER :: unit_nr = -1, bra_start = -1, ket_start = -1
180 : CONTAINS
181 : PROCEDURE :: func => eri_fcidump_print_func
182 : END TYPE eri_fcidump_print
183 :
184 : TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_checksum
185 : INTEGER :: bra_start = 0, ket_start = 0
186 : REAL(KIND=dp) :: checksum = 0.0_dp
187 : CONTAINS
188 : PROCEDURE, PASS :: set => eri_fcidump_set
189 : PROCEDURE :: func => eri_fcidump_checksum_func
190 : END TYPE eri_fcidump_checksum
191 :
192 : CONTAINS
193 :
194 : ! **************************************************************************************************
195 : !> \brief Sets the starting indices of the bra and ket.
196 : !> \param this object reference
197 : !> \param bra_start starting index of the bra
198 : !> \param ket_start starting index of the ket
199 : ! **************************************************************************************************
200 96 : SUBROUTINE eri_fcidump_set(this, bra_start, ket_start)
201 : CLASS(eri_fcidump_checksum) :: this
202 : INTEGER, INTENT(IN) :: bra_start, ket_start
203 96 : this%bra_start = bra_start
204 96 : this%ket_start = ket_start
205 96 : END SUBROUTINE eri_fcidump_set
206 :
207 : ! **************************************************************************************************
208 : !> \brief Main method for determining the active space Hamiltonian
209 : !> \param qs_env ...
210 : ! **************************************************************************************************
211 22667 : SUBROUTINE active_space_main(qs_env)
212 : TYPE(qs_environment_type), POINTER :: qs_env
213 :
214 : CHARACTER(len=*), PARAMETER :: routineN = 'active_space_main'
215 :
216 : CHARACTER(len=10) :: cshell, lnam(5)
217 : CHARACTER(len=default_path_length) :: qcschema_filename
218 : CHARACTER(LEN=default_string_length) :: basis_type
219 : INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
220 : ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
221 : nelec_active, nelec_inactive, nelec_total, nmo, nmo_active, nmo_available, nmo_inactive, &
222 : nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
223 : INTEGER, DIMENSION(5) :: nshell
224 22667 : INTEGER, DIMENSION(:), POINTER :: invals
225 : LOGICAL :: do_ddapc, do_kpoints, ex_omega, &
226 : ex_operator, ex_perd, ex_rcut, &
227 : explicit, stop_after_print, store_wfn
228 : REAL(KIND=dp) :: alpha, eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, &
229 : eri_op_omega, eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
230 22667 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
231 22667 : REAL(KIND=dp), DIMENSION(:), POINTER :: evals_virtual
232 : TYPE(active_space_type), POINTER :: active_space_env
233 22667 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
234 : TYPE(cell_type), POINTER :: cell
235 : TYPE(cp_blacs_env_type), POINTER :: context
236 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
237 : TYPE(cp_fm_type) :: fm_dummy, mo_virtual
238 : TYPE(cp_fm_type), POINTER :: fm_target_active, fm_target_inactive, &
239 : fmat, mo_coeff, mo_ref, mo_target
240 : TYPE(cp_logger_type), POINTER :: logger
241 : TYPE(dbcsr_csr_type), POINTER :: eri_mat
242 45334 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, rho_ao, s_matrix
243 : TYPE(dbcsr_type), POINTER :: denmat
244 : TYPE(dft_control_type), POINTER :: dft_control
245 22667 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
246 : TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
247 : TYPE(mp_para_env_type), POINTER :: para_env
248 22667 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
249 : TYPE(preconditioner_type), POINTER :: local_preconditioner
250 90668 : TYPE(qcschema_type) :: qcschema_env
251 : TYPE(qs_energy_type), POINTER :: energy
252 22667 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
253 : TYPE(qs_ks_env_type), POINTER :: ks_env
254 : TYPE(qs_rho_type), POINTER :: rho
255 : TYPE(scf_control_type), POINTER :: scf_control
256 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling, as_input, &
257 : hfx_section, input, loc_print, &
258 : loc_section, print_orb, xc_section
259 :
260 : !--------------------------------------------------------------------------------------------!
261 :
262 22667 : CALL get_qs_env(qs_env, input=input)
263 22667 : as_input => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE")
264 22667 : CALL section_vals_get(as_input, explicit=explicit)
265 22667 : IF (.NOT. explicit) RETURN
266 72 : CALL timeset(routineN, handle)
267 :
268 72 : logger => cp_get_default_logger()
269 72 : iw = cp_logger_get_default_io_unit(logger)
270 :
271 72 : IF (iw > 0) THEN
272 : WRITE (iw, '(/,T2,A)') &
273 36 : '!-----------------------------------------------------------------------------!'
274 36 : WRITE (iw, '(T26,A)') "Active Space Embedding Module"
275 : WRITE (iw, '(T2,A)') &
276 36 : '!-----------------------------------------------------------------------------!'
277 : END IF
278 :
279 : ! k-points?
280 72 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control)
281 72 : IF (do_kpoints) THEN
282 0 : CALL cp_abort(__LOCATION__, "k-points not supported in active space module")
283 : END IF
284 :
285 : ! adiabatic rescaling?
286 72 : adiabatic_rescaling => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
287 72 : CALL section_vals_get(adiabatic_rescaling, explicit=explicit)
288 72 : IF (explicit) THEN
289 0 : CALL cp_abort(__LOCATION__, "Adiabatic rescaling not supported in active space module")
290 : END IF
291 :
292 : ! Setup the possible usage of DDAPC charges
293 : do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
294 : qs_env%cp_ddapc_ewald%do_decoupling .OR. &
295 : qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
296 72 : qs_env%cp_ddapc_ewald%do_solvation
297 : IF (do_ddapc) THEN
298 0 : CALL cp_abort(__LOCATION__, "DDAPC charges are not supported in the active space module")
299 : END IF
300 72 : IF (dft_control%do_sccs) THEN
301 0 : CALL cp_abort(__LOCATION__, "SCCS is not supported in the active space module")
302 : END IF
303 72 : IF (dft_control%correct_surf_dip) THEN
304 0 : IF (dft_control%surf_dip_correct_switch) THEN
305 0 : CALL cp_abort(__LOCATION__, "Surface dipole correction not supported in the AS module")
306 : END IF
307 : END IF
308 72 : IF (dft_control%smeagol_control%smeagol_enabled) THEN
309 0 : CALL cp_abort(__LOCATION__, "SMEAGOL is not supported in the active space module")
310 : END IF
311 72 : IF (dft_control%qs_control%do_kg) THEN
312 0 : CALL cp_abort(__LOCATION__, "KG correction not supported in the active space module")
313 : END IF
314 :
315 72 : NULLIFY (active_space_env)
316 72 : CALL create_active_space_type(active_space_env)
317 72 : active_space_env%energy_total = 0.0_dp
318 72 : active_space_env%energy_ref = 0.0_dp
319 72 : active_space_env%energy_inactive = 0.0_dp
320 72 : active_space_env%energy_active = 0.0_dp
321 :
322 : ! input options
323 :
324 : ! figure out what needs to be printed/stored
325 72 : IF (BTEST(cp_print_key_should_output(logger%iter_info, as_input, "FCIDUMP"), cp_p_file)) THEN
326 72 : active_space_env%fcidump = .TRUE.
327 : END IF
328 :
329 72 : CALL section_vals_val_get(as_input, "QCSCHEMA", c_val=qcschema_filename, explicit=explicit)
330 72 : IF (explicit) THEN
331 4 : active_space_env%qcschema = .TRUE.
332 4 : active_space_env%qcschema_filename = qcschema_filename
333 : END IF
334 :
335 72 : CALL section_vals_val_get(as_input, "ACTIVE_ELECTRONS", i_val=nelec_active)
336 72 : CALL get_qs_env(qs_env, nelectron_total=nelec_total)
337 :
338 72 : IF (nelec_active <= 0) CPABORT("Specify a positive number of active electrons.")
339 72 : IF (nelec_active > nelec_total) CPABORT("More active electrons than total electrons.")
340 :
341 72 : nelec_inactive = nelec_total - nelec_active
342 72 : IF (MOD(nelec_inactive, 2) /= 0) THEN
343 0 : CPABORT("The remaining number of inactive electrons has to be even.")
344 : END IF
345 :
346 72 : CALL section_vals_val_get(as_input, "ALPHA", r_val=alpha)
347 72 : IF (alpha < 0.0 .OR. alpha > 1.0) CPABORT("Specify a damping factor between 0 and 1.")
348 72 : active_space_env%alpha = alpha
349 :
350 72 : IF (iw > 0) THEN
351 36 : WRITE (iw, '(T3,A,T70,I10)') "Total number of electrons", nelec_total
352 36 : WRITE (iw, '(T3,A,T70,I10)') "Number of inactive electrons", nelec_inactive
353 36 : WRITE (iw, '(T3,A,T70,I10)') "Number of active electrons", nelec_active
354 : END IF
355 :
356 72 : CALL get_qs_env(qs_env, dft_control=dft_control)
357 72 : nspins = dft_control%nspins
358 :
359 72 : active_space_env%nelec_active = nelec_active
360 72 : active_space_env%nelec_inactive = nelec_inactive
361 72 : active_space_env%nelec_total = nelec_total
362 72 : active_space_env%nspins = nspins
363 72 : active_space_env%multiplicity = dft_control%multiplicity
364 :
365 : ! define the active/inactive space orbitals
366 72 : CALL section_vals_val_get(as_input, "ACTIVE_ORBITALS", explicit=explicit, i_val=nmo_active)
367 72 : IF (.NOT. explicit) THEN
368 0 : CALL cp_abort(__LOCATION__, "Number of Active Orbitals has to be specified.")
369 : END IF
370 72 : active_space_env%nmo_active = nmo_active
371 : ! this is safe because nelec_inactive is always even
372 72 : nmo_inactive = nelec_inactive/2
373 72 : active_space_env%nmo_inactive = nmo_inactive
374 :
375 72 : CALL section_vals_val_get(as_input, "ORBITAL_SELECTION", i_val=mselect)
376 72 : IF (iw > 0) THEN
377 0 : SELECT CASE (mselect)
378 : CASE DEFAULT
379 0 : CPABORT("Unknown orbital selection method")
380 : CASE (casci_canonical)
381 : WRITE (iw, '(/,T3,A)') &
382 30 : "Active space orbitals selected using energy ordered canonical orbitals"
383 : CASE (wannier_projection)
384 : WRITE (iw, '(/,T3,A)') &
385 0 : "Active space orbitals selected using projected Wannier orbitals"
386 : CASE (mao_projection)
387 : WRITE (iw, '(/,T3,A)') &
388 0 : "Active space orbitals selected using modified atomic orbitals (MAO)"
389 : CASE (manual_selection)
390 : WRITE (iw, '(/,T3,A)') &
391 36 : "Active space orbitals selected manually"
392 : END SELECT
393 :
394 36 : WRITE (iw, '(T3,A,T70,I10)') "Number of inactive orbitals", nmo_inactive
395 36 : WRITE (iw, '(T3,A,T70,I10)') "Number of active orbitals", nmo_active
396 : END IF
397 :
398 : ! get projection spaces
399 72 : CALL section_vals_val_get(as_input, "SUBSPACE_ATOM", i_val=iatom, explicit=explicit)
400 72 : IF (explicit) THEN
401 0 : CALL get_qs_env(qs_env, natom=natom)
402 0 : IF (iatom <= 0 .OR. iatom > natom) THEN
403 0 : IF (iw > 0) THEN
404 0 : WRITE (iw, '(/,T3,A,I3)') "ERROR: SUBSPACE_ATOM number is not valid", iatom
405 : END IF
406 0 : CPABORT("Select a valid SUBSPACE_ATOM")
407 : END IF
408 : END IF
409 72 : CALL section_vals_val_get(as_input, "SUBSPACE_SHELL", c_val=cshell, explicit=explicit)
410 72 : nshell = 0
411 432 : lnam = ""
412 72 : IF (explicit) THEN
413 0 : cshell = ADJUSTL(cshell)
414 0 : n1 = 1
415 0 : DO i = 1, 5
416 0 : ishell = i
417 0 : IF (cshell(n1:n1) == " ") THEN
418 72 : ishell = ishell - 1
419 : EXIT
420 : END IF
421 0 : READ (cshell(n1:), "(I1,A1)") nshell(i), lnam(i)
422 0 : n1 = n1 + 2
423 : END DO
424 : END IF
425 :
426 : ! generate orbitals
427 0 : SELECT CASE (mselect)
428 : CASE DEFAULT
429 0 : CPABORT("Unknown orbital selection method")
430 : CASE (casci_canonical)
431 60 : CALL get_qs_env(qs_env, mos=mos)
432 :
433 : ! total number of occupied orbitals, i.e. inactive plus active MOs
434 60 : nmo_occ = nmo_inactive + nmo_active
435 :
436 : ! set inactive orbital indices, these are trivially 1...nmo_inactive
437 192 : ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
438 128 : DO ispin = 1, nspins
439 172 : DO i = 1, nmo_inactive
440 112 : active_space_env%inactive_orbitals(i, ispin) = i
441 : END DO
442 : END DO
443 :
444 : ! set active orbital indices, these are shifted by nmo_inactive
445 240 : ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
446 128 : DO ispin = 1, nspins
447 322 : DO i = 1, nmo_active
448 262 : active_space_env%active_orbitals(i, ispin) = nmo_inactive + i
449 : END DO
450 : END DO
451 :
452 : ! allocate and initialize inactive and active mo coefficients.
453 : ! These are stored in a data structure for the full occupied space:
454 : ! for inactive mos, the active subset is set to zero, vice versa for the active mos
455 : ! TODO: allocate data structures only for the eaxct number MOs
456 60 : maxocc = 2.0_dp
457 60 : IF (nspins > 1) maxocc = 1.0_dp
458 248 : ALLOCATE (active_space_env%mos_active(nspins))
459 188 : ALLOCATE (active_space_env%mos_inactive(nspins))
460 128 : DO ispin = 1, nspins
461 68 : CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
462 68 : CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
463 : ! the right number of active electrons per spin channel is initialized further down
464 68 : CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, nmo_occ, 0, 0.0_dp, maxocc, 0.0_dp)
465 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
466 68 : nrow_global=nrow_global, ncol_global=nmo_occ)
467 68 : CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
468 68 : CALL cp_fm_struct_release(fm_struct_tmp)
469 68 : IF (nspins == 2) THEN
470 16 : nel = nelec_inactive/2
471 : ELSE
472 52 : nel = nelec_inactive
473 : END IF
474 : CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, nmo_occ, nel, &
475 68 : REAL(nel, KIND=dp), maxocc, 0.0_dp)
476 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
477 68 : nrow_global=nrow_global, ncol_global=nmo_occ)
478 68 : CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
479 196 : CALL cp_fm_struct_release(fm_struct_tmp)
480 : END DO
481 :
482 : ! create canonical orbitals
483 60 : CALL get_qs_env(qs_env, scf_control=scf_control)
484 60 : IF (dft_control%roks .AND. scf_control%roks_scheme /= high_spin_roks) THEN
485 0 : CPABORT("Unclear how we define MOs in the general restricted case ... stopping")
486 : ELSE
487 60 : IF (dft_control%do_admm) THEN
488 0 : IF (dft_control%do_admm_mo) THEN
489 0 : CPABORT("ADMM currently possible only with purification none_dm")
490 : END IF
491 : END IF
492 :
493 240 : ALLOCATE (eigenvalues(nmo_occ, nspins))
494 366 : eigenvalues = 0.0_dp
495 60 : CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
496 :
497 : ! calculate virtual MOs and copy inactive and active orbitals
498 60 : IF (iw > 0) THEN
499 30 : WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
500 : END IF
501 128 : DO ispin = 1, nspins
502 : ! nmo_available is the number of MOs available from the SCF calculation:
503 : ! this is at least the number of occupied orbitals in the SCF, plus
504 : ! any number of added MOs (virtuals) requested in the SCF section
505 68 : CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nmo=nmo_available)
506 :
507 : ! calculate how many extra MOs we still have to compute
508 68 : nmo_virtual = nmo_occ - nmo_available
509 68 : nmo_virtual = MAX(nmo_virtual, 0)
510 :
511 : NULLIFY (evals_virtual)
512 136 : ALLOCATE (evals_virtual(nmo_virtual))
513 :
514 : CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
515 68 : nrow_global=nrow_global)
516 :
517 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
518 68 : nrow_global=nrow_global, ncol_global=nmo_virtual)
519 68 : CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
520 68 : CALL cp_fm_struct_release(fm_struct_tmp)
521 68 : CALL cp_fm_init_random(mo_virtual, nmo_virtual)
522 :
523 68 : NULLIFY (local_preconditioner)
524 :
525 : ! compute missing virtual MOs
526 : CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
527 : matrix_c_fm=mo_virtual, matrix_orthogonal_space_fm=mo_ref, &
528 : eps_gradient=scf_control%eps_lumos, &
529 : preconditioner=local_preconditioner, &
530 : iter_max=scf_control%max_iter_lumos, &
531 68 : size_ortho_space=nmo_available)
532 :
533 : ! get the eigenvalues
534 68 : CALL calculate_subspace_eigenvalues(mo_virtual, ks_matrix(ispin)%matrix, evals_virtual)
535 :
536 : ! we need to send the copy of MOs to preserve the sign
537 68 : CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
538 68 : CALL cp_fm_to_fm(mo_ref, fm_dummy)
539 : CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
540 68 : evals_arg=eigenvalues(:, ispin), do_rotation=.TRUE.)
541 :
542 : ! copy inactive orbitals
543 68 : mo_set => active_space_env%mos_inactive(ispin)
544 68 : CALL get_mo_set(mo_set, mo_coeff=mo_target)
545 112 : DO i = 1, SIZE(active_space_env%inactive_orbitals, 1)
546 44 : m = active_space_env%inactive_orbitals(i, ispin)
547 44 : CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
548 44 : mo_set%eigenvalues(m) = eigenvalues(m, ispin)
549 112 : IF (nspins > 1) THEN
550 28 : mo_set%occupation_numbers(m) = 1.0
551 : ELSE
552 16 : mo_set%occupation_numbers(m) = 2.0
553 : END IF
554 : END DO
555 :
556 : ! copy active orbitals
557 68 : mo_set => active_space_env%mos_active(ispin)
558 68 : CALL get_mo_set(mo_set, mo_coeff=mo_target)
559 : ! for mult > 1, put the polarized electrons in the alpha channel
560 68 : IF (nspins == 2) THEN
561 16 : IF (ispin == 1) THEN
562 8 : nel = (nelec_active + active_space_env%multiplicity - 1)/2
563 : ELSE
564 8 : nel = (nelec_active - active_space_env%multiplicity + 1)/2
565 : END IF
566 : ELSE
567 52 : nel = nelec_active
568 : END IF
569 68 : mo_set%nelectron = nel
570 68 : mo_set%n_el_f = REAL(nel, KIND=dp)
571 262 : DO i = 1, nmo_active
572 194 : m = active_space_env%active_orbitals(i, ispin)
573 194 : IF (m > nmo_available) THEN
574 0 : CALL cp_fm_to_fm(mo_virtual, mo_target, 1, m - nmo_available, m)
575 0 : eigenvalues(m, ispin) = evals_virtual(m - nmo_available)
576 0 : mo_set%occupation_numbers(m) = 0.0
577 : ELSE
578 194 : CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
579 194 : mo_set%occupation_numbers(m) = mos(ispin)%occupation_numbers(m)
580 : END IF
581 262 : mo_set%eigenvalues(m) = eigenvalues(m, ispin)
582 : END DO
583 : ! Release
584 68 : DEALLOCATE (evals_virtual)
585 68 : CALL cp_fm_release(fm_dummy)
586 400 : CALL cp_fm_release(mo_virtual)
587 : END DO
588 :
589 60 : IF (iw > 0) THEN
590 64 : DO ispin = 1, nspins
591 34 : WRITE (iw, '(/,T3,A,I3,T66,A)') "Canonical Orbital Selection for spin", ispin, &
592 68 : "[atomic units]"
593 43 : DO i = 1, nmo_inactive, 4
594 9 : jm = MIN(3, nmo_inactive - i)
595 65 : WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [I]", j=0, jm)
596 : END DO
597 70 : DO i = nmo_inactive + 1, nmo_inactive + nmo_active, 4
598 36 : jm = MIN(3, nmo_inactive + nmo_active - i)
599 167 : WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [A]", j=0, jm)
600 : END DO
601 34 : WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
602 100 : DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
603 36 : jm = MIN(3, SIZE(active_space_env%active_orbitals, 1) - i)
604 167 : WRITE (iw, '(T3,4(I4))') (active_space_env%active_orbitals(i + j, ispin), j=0, jm)
605 : END DO
606 : END DO
607 : END IF
608 60 : DEALLOCATE (eigenvalues)
609 : END IF
610 :
611 : CASE (manual_selection)
612 : ! create canonical orbitals
613 12 : IF (dft_control%roks) THEN
614 0 : CPABORT("Unclear how we define MOs in the restricted case ... stopping")
615 : ELSE
616 12 : IF (dft_control%do_admm) THEN
617 : ! For admm_mo, the auxiliary density is computed from the MOs, which never change
618 : ! in the rs-dft embedding, therefore the energy is wrong as the LR HFX never changes.
619 : ! For admm_dm, the auxiliary density is computed from the density matrix, which is
620 : ! updated at each iteration and therefore works.
621 0 : IF (dft_control%do_admm_mo) THEN
622 0 : CPABORT("ADMM currently possible only with purification none_dm")
623 : END IF
624 : END IF
625 :
626 12 : CALL section_vals_val_get(as_input, "ACTIVE_ORBITAL_INDICES", explicit=explicit, i_vals=invals)
627 12 : IF (.NOT. explicit) THEN
628 : CALL cp_abort(__LOCATION__, "Manual orbital selection requires to explicitly "// &
629 0 : "set the active orbital indices via ACTIVE_ORBITAL_INDICES")
630 : END IF
631 :
632 12 : IF (nspins == 1) THEN
633 6 : CPASSERT(SIZE(invals) == nmo_active)
634 : ELSE
635 6 : CPASSERT(SIZE(invals) == 2*nmo_active)
636 : END IF
637 36 : ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
638 48 : ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
639 :
640 30 : DO ispin = 1, nspins
641 66 : DO i = 1, nmo_active
642 54 : active_space_env%active_orbitals(i, ispin) = invals(i + (ispin - 1)*nmo_active)
643 : END DO
644 : END DO
645 :
646 12 : CALL get_qs_env(qs_env, mos=mos)
647 :
648 : ! include MOs up to the largest index in the list
649 48 : max_orb_ind = MAXVAL(invals)
650 12 : maxocc = 2.0_dp
651 12 : IF (nspins > 1) maxocc = 1.0_dp
652 54 : ALLOCATE (active_space_env%mos_active(nspins))
653 42 : ALLOCATE (active_space_env%mos_inactive(nspins))
654 30 : DO ispin = 1, nspins
655 : ! init active orbitals
656 18 : CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
657 18 : CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
658 18 : CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, max_orb_ind, 0, 0.0_dp, maxocc, 0.0_dp)
659 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
660 18 : nrow_global=nrow_global, ncol_global=max_orb_ind)
661 18 : CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
662 18 : CALL cp_fm_struct_release(fm_struct_tmp)
663 :
664 : ! init inactive orbitals
665 18 : IF (nspins == 2) THEN
666 12 : nel = nelec_inactive/2
667 : ELSE
668 6 : nel = nelec_inactive
669 : END IF
670 18 : CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, max_orb_ind, nel, REAL(nel, KIND=dp), maxocc, 0.0_dp)
671 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
672 18 : nrow_global=nrow_global, ncol_global=max_orb_ind)
673 18 : CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
674 : ! small hack: set the correct inactive occupations down below
675 68 : active_space_env%mos_inactive(ispin)%occupation_numbers = 0.0_dp
676 48 : CALL cp_fm_struct_release(fm_struct_tmp)
677 : END DO
678 :
679 48 : ALLOCATE (eigenvalues(max_orb_ind, nspins))
680 80 : eigenvalues = 0.0_dp
681 12 : CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
682 :
683 : ! calculate virtual MOs and copy inactive and active orbitals
684 12 : IF (iw > 0) THEN
685 6 : WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
686 : END IF
687 30 : DO ispin = 1, nspins
688 18 : CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nmo=nmo_available)
689 18 : nmo_virtual = max_orb_ind - nmo_available
690 18 : nmo_virtual = MAX(nmo_virtual, 0)
691 :
692 : NULLIFY (evals_virtual)
693 36 : ALLOCATE (evals_virtual(nmo_virtual))
694 :
695 : CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
696 18 : nrow_global=nrow_global)
697 :
698 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
699 18 : nrow_global=nrow_global, ncol_global=nmo_virtual)
700 18 : CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
701 18 : CALL cp_fm_struct_release(fm_struct_tmp)
702 18 : CALL cp_fm_init_random(mo_virtual, nmo_virtual)
703 :
704 18 : NULLIFY (local_preconditioner)
705 :
706 : CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
707 : matrix_c_fm=mo_virtual, matrix_orthogonal_space_fm=mo_ref, &
708 : eps_gradient=scf_control%eps_lumos, &
709 : preconditioner=local_preconditioner, &
710 : iter_max=scf_control%max_iter_lumos, &
711 18 : size_ortho_space=nmo_available)
712 :
713 : CALL calculate_subspace_eigenvalues(mo_virtual, ks_matrix(ispin)%matrix, &
714 18 : evals_virtual)
715 :
716 : ! We need to send the copy of MOs to preserve the sign
717 18 : CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
718 18 : CALL cp_fm_to_fm(mo_ref, fm_dummy)
719 :
720 : CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
721 18 : evals_arg=eigenvalues(:, ispin), do_rotation=.TRUE.)
722 :
723 18 : mo_set_active => active_space_env%mos_active(ispin)
724 18 : CALL get_mo_set(mo_set_active, mo_coeff=fm_target_active)
725 18 : mo_set_inactive => active_space_env%mos_inactive(ispin)
726 18 : CALL get_mo_set(mo_set_inactive, mo_coeff=fm_target_inactive)
727 :
728 : ! copy orbitals
729 18 : nmo_inactive_remaining = nmo_inactive
730 68 : DO i = 1, max_orb_ind
731 : ! case for i being an active orbital
732 114 : IF (ANY(active_space_env%active_orbitals(:, ispin) == i)) THEN
733 36 : IF (i > nmo_available) THEN
734 0 : CALL cp_fm_to_fm(mo_virtual, fm_target_active, 1, i - nmo_available, i)
735 0 : eigenvalues(i, ispin) = evals_virtual(i - nmo_available)
736 0 : mo_set_active%occupation_numbers(i) = 0.0
737 : ELSE
738 36 : CALL cp_fm_to_fm(fm_dummy, fm_target_active, 1, i, i)
739 36 : mo_set_active%occupation_numbers(i) = mos(ispin)%occupation_numbers(i)
740 : END IF
741 36 : mo_set_active%eigenvalues(i) = eigenvalues(i, ispin)
742 : ! if it was not an active orbital, check whether it is an inactive orbital
743 14 : ELSEIF (nmo_inactive_remaining > 0) THEN
744 0 : CALL cp_fm_to_fm(fm_dummy, fm_target_inactive, 1, i, i)
745 : ! store on the fly the mapping of inactive orbitals
746 0 : active_space_env%inactive_orbitals(nmo_inactive - nmo_inactive_remaining + 1, ispin) = i
747 0 : mo_set_inactive%eigenvalues(i) = eigenvalues(i, ispin)
748 0 : mo_set_inactive%occupation_numbers(i) = mos(ispin)%occupation_numbers(i)
749 : ! hack: set homo and lumo manually
750 0 : IF (nmo_inactive_remaining == 1) THEN
751 0 : mo_set_inactive%homo = i
752 0 : mo_set_inactive%lfomo = i + 1
753 : END IF
754 0 : nmo_inactive_remaining = nmo_inactive_remaining - 1
755 : ELSE
756 14 : CYCLE
757 : END IF
758 : END DO
759 :
760 : ! Release
761 18 : DEALLOCATE (evals_virtual)
762 18 : CALL cp_fm_release(fm_dummy)
763 102 : CALL cp_fm_release(mo_virtual)
764 : END DO
765 :
766 12 : IF (iw > 0) THEN
767 15 : DO ispin = 1, nspins
768 9 : WRITE (iw, '(/,T3,A,I3,T66,A)') "Orbital Energies and Selection for spin", ispin, "[atomic units]"
769 :
770 18 : DO i = 1, max_orb_ind, 4
771 9 : jm = MIN(3, max_orb_ind - i)
772 9 : WRITE (iw, '(T4)', advance="no")
773 34 : DO j = 0, jm
774 57 : IF (ANY(active_space_env%active_orbitals(:, ispin) == i + j)) THEN
775 18 : WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [A]"
776 7 : ELSEIF (ANY(active_space_env%inactive_orbitals(:, ispin) == i + j)) THEN
777 0 : WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [I]"
778 : ELSE
779 7 : WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [V]"
780 : END IF
781 : END DO
782 18 : WRITE (iw, *)
783 : END DO
784 9 : WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
785 24 : DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
786 9 : jm = MIN(3, SIZE(active_space_env%active_orbitals, 1) - i)
787 36 : WRITE (iw, '(T3,4(I4))') (active_space_env%active_orbitals(i + j, ispin), j=0, jm)
788 : END DO
789 : END DO
790 : END IF
791 24 : DEALLOCATE (eigenvalues)
792 : END IF
793 :
794 : CASE (wannier_projection)
795 0 : NULLIFY (loc_section, loc_print)
796 0 : loc_section => section_vals_get_subs_vals(as_input, "LOCALIZE")
797 0 : CPASSERT(ASSOCIATED(loc_section))
798 0 : loc_print => section_vals_get_subs_vals(as_input, "LOCALIZE%PRINT")
799 : !
800 0 : CPABORT("not yet available")
801 : !
802 : CASE (mao_projection)
803 : !
804 72 : CPABORT("not yet available")
805 : !
806 : END SELECT
807 :
808 : ! Print orbitals on Cube files
809 72 : print_orb => section_vals_get_subs_vals(as_input, "PRINT_ORBITAL_CUBES")
810 72 : CALL section_vals_get(print_orb, explicit=explicit)
811 72 : CALL section_vals_val_get(print_orb, "STOP_AFTER_CUBES", l_val=stop_after_print)
812 72 : IF (explicit) THEN
813 : !
814 4 : CALL print_orbital_cubes(print_orb, qs_env, active_space_env%mos_active)
815 : !
816 4 : IF (stop_after_print) THEN
817 :
818 0 : IF (iw > 0) THEN
819 : WRITE (iw, '(/,T2,A)') &
820 0 : '!----------------- Early End of Active Space Interface -----------------------!'
821 : END IF
822 :
823 0 : CALL timestop(handle)
824 :
825 0 : RETURN
826 : END IF
827 : END IF
828 :
829 : ! calculate inactive density matrix
830 72 : CALL get_qs_env(qs_env, rho=rho)
831 72 : CALL qs_rho_get(rho, rho_ao=rho_ao)
832 72 : CPASSERT(ASSOCIATED(rho_ao))
833 72 : CALL dbcsr_allocate_matrix_set(active_space_env%pmat_inactive, nspins)
834 158 : DO ispin = 1, nspins
835 86 : ALLOCATE (denmat)
836 86 : CALL dbcsr_copy(denmat, rho_ao(ispin)%matrix)
837 86 : mo_set => active_space_env%mos_inactive(ispin)
838 86 : CALL calculate_density_matrix(mo_set, denmat)
839 158 : active_space_env%pmat_inactive(ispin)%matrix => denmat
840 : END DO
841 :
842 : ! read in ERI parameters
843 72 : CALL section_vals_val_get(as_input, "ERI%METHOD", i_val=eri_method)
844 72 : active_space_env%eri%method = eri_method
845 72 : CALL section_vals_val_get(as_input, "ERI%OPERATOR", i_val=eri_operator, explicit=ex_operator)
846 72 : active_space_env%eri%operator = eri_operator
847 72 : CALL section_vals_val_get(as_input, "ERI%OMEGA", r_val=eri_op_omega, explicit=ex_omega)
848 72 : active_space_env%eri%omega = eri_op_omega
849 72 : CALL section_vals_val_get(as_input, "ERI%CUTOFF_RADIUS", r_val=eri_rcut, explicit=ex_rcut)
850 72 : active_space_env%eri%cutoff_radius = eri_rcut ! this is already converted to bohr!
851 72 : CALL section_vals_val_get(as_input, "ERI%PERIODICITY", i_vals=invals, explicit=ex_perd)
852 72 : CALL section_vals_val_get(as_input, "ERI%EPS_INTEGRAL", r_val=eri_eps_int)
853 72 : active_space_env%eri%eps_integral = eri_eps_int
854 : ! if eri periodicity is explicitly set, we use it, otherwise we use the cell periodicity
855 72 : IF (ex_perd) THEN
856 64 : IF (SIZE(invals) == 1) THEN
857 0 : active_space_env%eri%periodicity(1:3) = invals(1)
858 : ELSE
859 448 : active_space_env%eri%periodicity(1:3) = invals(1:3)
860 : END IF
861 : ELSE
862 8 : CALL get_qs_env(qs_env, cell=cell)
863 56 : active_space_env%eri%periodicity(1:3) = cell%perd(1:3)
864 : END IF
865 72 : IF (iw > 0) THEN
866 36 : WRITE (iw, '(/,T3,A)') "Calculation of Electron Repulsion Integrals"
867 :
868 29 : SELECT CASE (eri_method)
869 : CASE (eri_method_full_gpw)
870 29 : WRITE (iw, '(T3,A,T50,A)') "Integration method", "GPW Fourier transform over MOs"
871 : CASE (eri_method_gpw_ht)
872 7 : WRITE (iw, '(T3,A,T44,A)') "Integration method", "Half transformed integrals from GPW"
873 : CASE DEFAULT
874 36 : CPABORT("Unknown ERI method")
875 : END SELECT
876 :
877 27 : SELECT CASE (eri_operator)
878 : CASE (eri_operator_coulomb)
879 27 : WRITE (iw, '(T3,A,T73,A)') "ERI operator", "Coulomb"
880 :
881 : CASE (eri_operator_yukawa)
882 0 : WRITE (iw, '(T3,A,T74,A)') "ERI operator", "Yukawa"
883 0 : IF (.NOT. ex_omega) CALL cp_abort(__LOCATION__, &
884 0 : "Yukawa operator requires OMEGA to be explicitly set")
885 0 : WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
886 :
887 : CASE (eri_operator_erf)
888 7 : WRITE (iw, '(T3,A,T63,A)') "ERI operator", "Longrange Coulomb"
889 7 : IF (.NOT. ex_omega) CALL cp_abort(__LOCATION__, &
890 0 : "Longrange operator requires OMEGA to be explicitly set")
891 7 : WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
892 :
893 : CASE (eri_operator_erfc)
894 0 : WRITE (iw, '(T3,A,T62,A)') "ERI operator", "Shortrange Coulomb"
895 0 : IF (.NOT. ex_omega) CALL cp_abort(__LOCATION__, &
896 0 : "Shortrange operator requires OMEGA to be explicitly set")
897 0 : WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
898 :
899 : CASE (eri_operator_trunc)
900 0 : WRITE (iw, '(T3,A,T63,A)') "ERI operator", "Truncated Coulomb"
901 0 : IF (.NOT. ex_rcut) CALL cp_abort(__LOCATION__, &
902 0 : "Cutoff radius not specified for trunc. Coulomb operator")
903 0 : WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator cutoff radius (au)", eri_rcut
904 :
905 : CASE (eri_operator_lr_trunc)
906 2 : WRITE (iw, '(T3,A,T53,A)') "ERI operator", "Longrange truncated Coulomb"
907 2 : IF (.NOT. ex_rcut) CALL cp_abort(__LOCATION__, &
908 0 : "Cutoff radius not specified for trunc. longrange operator")
909 2 : WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator cutoff radius (au)", eri_rcut
910 2 : IF (.NOT. ex_omega) CALL cp_abort(__LOCATION__, &
911 0 : "LR truncated operator requires OMEGA to be explicitly set")
912 2 : WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
913 2 : IF (eri_op_omega < 0.01_dp) THEN
914 0 : CPABORT("LR truncated operator requires OMEGA >= 0.01 to be stable")
915 : END IF
916 :
917 : CASE DEFAULT
918 36 : CPABORT("Unknown ERI operator")
919 :
920 : END SELECT
921 :
922 36 : WRITE (iw, '(T3,A,T68,E12.4)') "Accuracy of ERIs", eri_eps_int
923 36 : WRITE (iw, '(T3,A,T71,3I3)') "Periodicity", active_space_env%eri%periodicity(1:3)
924 :
925 : ! TODO: should be moved after ERI calculation, as it depends on screening
926 36 : IF (nspins < 2) THEN
927 29 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI", (nmo_active**4)/8
928 : ELSE
929 7 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|aa)", (nmo_active**4)/8
930 7 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (bb|bb)", (nmo_active**4)/8
931 7 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|bb)", (nmo_active**4)/4
932 : END IF
933 : END IF
934 :
935 : ! allocate container for integrals (CSR matrix)
936 72 : CALL get_qs_env(qs_env, para_env=para_env)
937 72 : m = (nspins*(nspins + 1))/2
938 : ! With ROHF/ROKS, we need ERIs from only a single set of orbitals
939 72 : IF (dft_control%roks) m = 1
940 312 : ALLOCATE (active_space_env%eri%eri(m))
941 168 : DO i = 1, m
942 96 : CALL get_mo_set(active_space_env%mos_active(1), nmo=nmo)
943 96 : ALLOCATE (active_space_env%eri%eri(i)%csr_mat)
944 96 : eri_mat => active_space_env%eri%eri(i)%csr_mat
945 96 : IF (i == 1) THEN
946 72 : n1 = nmo
947 72 : n2 = nmo
948 24 : ELSEIF (i == 2) THEN
949 12 : n1 = nmo
950 12 : n2 = nmo
951 : ELSE
952 12 : n1 = nmo
953 12 : n2 = nmo
954 : END IF
955 96 : nn1 = (n1*(n1 + 1))/2
956 96 : nn2 = (n2*(n2 + 1))/2
957 96 : CALL dbcsr_csr_create(eri_mat, nn1, nn2, 0_int_8, 0, 0, para_env%get_handle())
958 264 : active_space_env%eri%norb = nmo
959 : END DO
960 :
961 72 : SELECT CASE (eri_method)
962 : CASE (eri_method_full_gpw, eri_method_gpw_ht)
963 72 : CALL section_vals_val_get(as_input, "ERI_GPW%EPS_GRID", r_val=eri_eps_grid)
964 72 : active_space_env%eri%eri_gpw%eps_grid = eri_eps_grid
965 72 : CALL section_vals_val_get(as_input, "ERI_GPW%EPS_FILTER", r_val=eri_eps_filter)
966 72 : active_space_env%eri%eri_gpw%eps_filter = eri_eps_filter
967 72 : CALL section_vals_val_get(as_input, "ERI_GPW%CUTOFF", r_val=eri_gpw_cutoff)
968 72 : active_space_env%eri%eri_gpw%cutoff = eri_gpw_cutoff
969 72 : CALL section_vals_val_get(as_input, "ERI_GPW%REL_CUTOFF", r_val=eri_rel_cutoff)
970 72 : active_space_env%eri%eri_gpw%rel_cutoff = eri_rel_cutoff
971 72 : CALL section_vals_val_get(as_input, "ERI_GPW%PRINT_LEVEL", i_val=eri_print)
972 72 : active_space_env%eri%eri_gpw%print_level = eri_print
973 72 : CALL section_vals_val_get(as_input, "ERI_GPW%STORE_WFN", l_val=store_wfn)
974 72 : active_space_env%eri%eri_gpw%store_wfn = store_wfn
975 72 : CALL section_vals_val_get(as_input, "ERI_GPW%GROUP_SIZE", i_val=group_size)
976 72 : active_space_env%eri%eri_gpw%group_size = group_size
977 : ! Always redo Poisson solver for now
978 72 : active_space_env%eri%eri_gpw%redo_poisson = .TRUE.
979 : ! active_space_env%eri%eri_gpw%redo_poisson = (ex_operator .OR. ex_perd)
980 72 : IF (iw > 0) THEN
981 36 : WRITE (iw, '(/,T2,A,T71,F10.1)') "ERI_GPW| Energy cutoff [Ry]", eri_gpw_cutoff
982 36 : WRITE (iw, '(T2,A,T71,F10.1)') "ERI_GPW| Relative energy cutoff [Ry]", eri_rel_cutoff
983 : END IF
984 : !
985 : CALL calculate_eri_gpw(active_space_env%mos_active, active_space_env%active_orbitals, active_space_env%eri, qs_env, iw, &
986 72 : dft_control%roks)
987 : !
988 : CASE DEFAULT
989 72 : CPABORT("Unknown ERI method")
990 : END SELECT
991 72 : IF (iw > 0) THEN
992 84 : DO isp = 1, SIZE(active_space_env%eri%eri)
993 48 : eri_mat => active_space_env%eri%eri(isp)%csr_mat
994 : nze_percentage = 100.0_dp*(REAL(eri_mat%nze_total, KIND=dp) &
995 48 : /REAL(eri_mat%nrows_total, KIND=dp))/REAL(eri_mat%ncols_total, KIND=dp)
996 48 : WRITE (iw, '(/,T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
997 96 : "Number of CSR non-zero elements:", eri_mat%nze_total
998 48 : WRITE (iw, '(T2,A,I2,T30,A,T68,F12.4)') "ERI_GPW| Spinmatrix:", isp, &
999 96 : "Percentage CSR non-zero elements:", nze_percentage
1000 48 : WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1001 96 : "nrows_total", eri_mat%nrows_total
1002 48 : WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1003 96 : "ncols_total", eri_mat%ncols_total
1004 48 : WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1005 132 : "nrows_local", eri_mat%nrows_local
1006 : END DO
1007 36 : CALL m_flush(iw)
1008 : END IF
1009 72 : CALL para_env%sync()
1010 :
1011 : ! set the reference active space density matrix
1012 72 : nspins = active_space_env%nspins
1013 302 : ALLOCATE (active_space_env%p_active(nspins))
1014 158 : DO isp = 1, nspins
1015 86 : mo_set => active_space_env%mos_active(isp)
1016 86 : CALL get_mo_set(mo_set, mo_coeff=mo_coeff, nmo=nmo)
1017 158 : CALL create_subspace_matrix(mo_coeff, active_space_env%p_active(isp), nmo)
1018 : END DO
1019 0 : SELECT CASE (mselect)
1020 : CASE DEFAULT
1021 0 : CPABORT("Unknown orbital selection method")
1022 : CASE (casci_canonical, manual_selection)
1023 72 : focc = 2.0_dp
1024 72 : IF (nspins == 2) focc = 1.0_dp
1025 158 : DO isp = 1, nspins
1026 86 : fmat => active_space_env%p_active(isp)
1027 86 : CALL cp_fm_set_all(fmat, alpha=0.0_dp)
1028 86 : IF (nspins == 2) THEN
1029 28 : IF (isp == 1) THEN
1030 14 : nel = (active_space_env%nelec_active + active_space_env%multiplicity - 1)/2
1031 : ELSE
1032 14 : nel = (active_space_env%nelec_active - active_space_env%multiplicity + 1)/2
1033 : END IF
1034 : ELSE
1035 58 : nel = active_space_env%nelec_active
1036 : END IF
1037 388 : DO i = 1, nmo_active
1038 230 : m = active_space_env%active_orbitals(i, isp)
1039 230 : fel = MIN(focc, REAL(nel, KIND=dp))
1040 230 : CALL cp_fm_set_element(fmat, m, m, fel)
1041 230 : nel = nel - NINT(fel)
1042 316 : nel = MAX(nel, 0)
1043 : END DO
1044 : END DO
1045 : CASE (wannier_projection)
1046 0 : CPABORT("NOT IMPLEMENTED")
1047 : CASE (mao_projection)
1048 72 : CPABORT("NOT IMPLEMENTED")
1049 : END SELECT
1050 :
1051 : ! compute alpha-beta overlap matrix in case of spin-polarized calculation
1052 72 : CALL calculate_spin_pol_overlap(active_space_env%mos_active, qs_env, active_space_env)
1053 :
1054 : ! figure out if we have a new xc section for the AS
1055 72 : xc_section => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE%XC")
1056 72 : explicit = .FALSE.
1057 72 : IF (ASSOCIATED(xc_section)) CALL section_vals_get(xc_section, explicit=explicit)
1058 :
1059 : ! rebuild KS matrix if needed
1060 72 : IF (explicit) THEN
1061 : ! release the hfx data if it was part of the SCF functional
1062 2 : IF (ASSOCIATED(qs_env%x_data)) CALL hfx_release(qs_env%x_data)
1063 : ! also release the admm environment in case we are using admm
1064 2 : IF (ASSOCIATED(qs_env%admm_env)) CALL admm_env_release(qs_env%admm_env)
1065 :
1066 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1067 2 : particle_set=particle_set, cell=cell, ks_env=ks_env)
1068 2 : IF (dft_control%do_admm) THEN
1069 0 : basis_type = 'AUX_FIT'
1070 : ELSE
1071 2 : basis_type = 'ORB'
1072 : END IF
1073 2 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
1074 : CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
1075 : qs_kind_set, particle_set, dft_control, cell, orb_basis=basis_type, &
1076 2 : nelectron_total=nelec_total)
1077 :
1078 2 : qs_env%requires_matrix_vxc = .TRUE. ! needs to be set only once
1079 :
1080 : ! a bit of a hack: this forces a new re-init of HFX
1081 2 : CALL set_ks_env(ks_env, s_mstruct_changed=.TRUE.)
1082 : CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.FALSE., &
1083 : just_energy=.FALSE., &
1084 2 : ext_xc_section=xc_section)
1085 : ! we need to reset it to false
1086 2 : CALL set_ks_env(ks_env, s_mstruct_changed=.FALSE.)
1087 : ELSE
1088 70 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
1089 : END IF
1090 : ! set the xc_section
1091 72 : active_space_env%xc_section => xc_section
1092 :
1093 72 : CALL get_qs_env(qs_env, energy=energy)
1094 : ! transform KS/Fock, Vxc and Hcore to AS MO basis
1095 72 : CALL calculate_operators(active_space_env%mos_active, qs_env, active_space_env)
1096 : ! set the reference energy in the active space
1097 72 : active_space_env%energy_ref = energy%total
1098 : ! calculate inactive energy and embedding potential
1099 72 : CALL subspace_fock_matrix(active_space_env, dft_control%roks)
1100 :
1101 : ! associate the active space environment with the qs environment
1102 72 : CALL set_qs_env(qs_env, active_space=active_space_env)
1103 :
1104 : ! Perform the embedding calculation only if qiskit is specified
1105 72 : CALL section_vals_val_get(as_input, "AS_SOLVER", i_val=as_solver)
1106 72 : SELECT CASE (as_solver)
1107 : CASE (no_solver)
1108 72 : IF (iw > 0) THEN
1109 36 : WRITE (iw, '(/,T3,A)') "No active space solver specified, skipping embedding calculation"
1110 36 : CALL m_flush(iw)
1111 : END IF
1112 72 : CALL para_env%sync()
1113 : CASE (qiskit_solver)
1114 0 : CALL rsdft_embedding(qs_env, active_space_env, as_input)
1115 0 : CALL qs_scf_compute_properties(qs_env, wf_type="MC-DFT", do_mp2=.FALSE.)
1116 : CASE DEFAULT
1117 72 : CPABORT("Unknown active space solver")
1118 : END SELECT
1119 :
1120 : ! Output a FCIDUMP file if requested
1121 72 : IF (active_space_env%fcidump) CALL fcidump(active_space_env, as_input, dft_control%roks)
1122 :
1123 : ! Output a QCSchema file if requested
1124 72 : IF (active_space_env%qcschema) THEN
1125 4 : CALL qcschema_env_create(qcschema_env, qs_env)
1126 4 : CALL qcschema_to_hdf5(qcschema_env, active_space_env%qcschema_filename)
1127 4 : CALL qcschema_env_release(qcschema_env)
1128 : END IF
1129 :
1130 72 : IF (iw > 0) THEN
1131 : WRITE (iw, '(/,T2,A)') &
1132 36 : '!-------------------- End of Active Space Interface --------------------------!'
1133 36 : CALL m_flush(iw)
1134 : END IF
1135 72 : CALL para_env%sync()
1136 :
1137 72 : CALL timestop(handle)
1138 :
1139 91532 : END SUBROUTINE active_space_main
1140 :
1141 : ! **************************************************************************************************
1142 : !> \brief computes the alpha-beta overlap within the active subspace
1143 : !> \param mos the molecular orbital set within the active subspace
1144 : !> \param qs_env ...
1145 : !> \param active_space_env ...
1146 : !> \par History
1147 : !> 04.2016 created [JGH]
1148 : ! **************************************************************************************************
1149 72 : SUBROUTINE calculate_spin_pol_overlap(mos, qs_env, active_space_env)
1150 :
1151 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1152 : TYPE(qs_environment_type), POINTER :: qs_env
1153 : TYPE(active_space_type), POINTER :: active_space_env
1154 :
1155 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_spin_pol_overlap'
1156 :
1157 : INTEGER :: handle, nmo, nspins
1158 : TYPE(cp_fm_type), POINTER :: mo_coeff_a, mo_coeff_b
1159 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
1160 :
1161 72 : CALL timeset(routineN, handle)
1162 :
1163 72 : nspins = active_space_env%nspins
1164 :
1165 : ! overlap in AO
1166 72 : IF (nspins > 1) THEN
1167 14 : CALL get_qs_env(qs_env, matrix_s=s_matrix)
1168 28 : ALLOCATE (active_space_env%sab_sub(1))
1169 :
1170 14 : CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff_a, nmo=nmo)
1171 14 : CALL get_mo_set(mo_set=mos(2), mo_coeff=mo_coeff_b, nmo=nmo)
1172 14 : CALL subspace_operator(mo_coeff_a, nmo, s_matrix(1)%matrix, active_space_env%sab_sub(1), mo_coeff_b)
1173 : END IF
1174 :
1175 72 : CALL timestop(handle)
1176 :
1177 72 : END SUBROUTINE calculate_spin_pol_overlap
1178 :
1179 : ! **************************************************************************************************
1180 : !> \brief computes the one-electron operators in the subspace of the provided orbital set
1181 : !> \param mos the molecular orbital set within the active subspace
1182 : !> \param qs_env ...
1183 : !> \param active_space_env ...
1184 : !> \par History
1185 : !> 04.2016 created [JGH]
1186 : ! **************************************************************************************************
1187 72 : SUBROUTINE calculate_operators(mos, qs_env, active_space_env)
1188 :
1189 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1190 : TYPE(qs_environment_type), POINTER :: qs_env
1191 : TYPE(active_space_type), POINTER :: active_space_env
1192 :
1193 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_operators'
1194 :
1195 : INTEGER :: handle, ispin, nmo, nspins
1196 : TYPE(cp_fm_type), POINTER :: mo_coeff
1197 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: h_matrix, ks_matrix
1198 :
1199 72 : CALL timeset(routineN, handle)
1200 :
1201 72 : nspins = active_space_env%nspins
1202 :
1203 : ! Kohn-Sham / Fock operator
1204 72 : CALL cp_fm_release(active_space_env%ks_sub)
1205 72 : CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix)
1206 302 : ALLOCATE (active_space_env%ks_sub(nspins))
1207 158 : DO ispin = 1, nspins
1208 86 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1209 158 : CALL subspace_operator(mo_coeff, nmo, ks_matrix(ispin, 1)%matrix, active_space_env%ks_sub(ispin))
1210 : END DO
1211 :
1212 : ! Core Hamiltonian
1213 72 : CALL cp_fm_release(active_space_env%h_sub)
1214 :
1215 72 : NULLIFY (h_matrix)
1216 72 : CALL get_qs_env(qs_env=qs_env, matrix_h_kp=h_matrix)
1217 302 : ALLOCATE (active_space_env%h_sub(nspins))
1218 158 : DO ispin = 1, nspins
1219 86 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1220 158 : CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(ispin))
1221 : END DO
1222 :
1223 72 : CALL timestop(handle)
1224 :
1225 72 : END SUBROUTINE calculate_operators
1226 :
1227 : ! **************************************************************************************************
1228 : !> \brief computes a one-electron operator in the subspace of the provided orbital set
1229 : !> \param mo_coeff the orbital coefficient matrix
1230 : !> \param nmo the number of subspace orbitals
1231 : !> \param op_matrix operator matrix in AO basis
1232 : !> \param op_sub operator in orbital basis
1233 : !> \param mo_coeff_b the beta orbital coefficients
1234 : !> \par History
1235 : !> 04.2016 created [JGH]
1236 : ! **************************************************************************************************
1237 372 : SUBROUTINE subspace_operator(mo_coeff, nmo, op_matrix, op_sub, mo_coeff_b)
1238 :
1239 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1240 : INTEGER, INTENT(IN) :: nmo
1241 : TYPE(dbcsr_type), POINTER :: op_matrix
1242 : TYPE(cp_fm_type), INTENT(INOUT) :: op_sub
1243 : TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: mo_coeff_b
1244 :
1245 : CHARACTER(len=*), PARAMETER :: routineN = 'subspace_operator'
1246 :
1247 : INTEGER :: handle, ncol, nrow
1248 : TYPE(cp_fm_type) :: vectors
1249 :
1250 186 : CALL timeset(routineN, handle)
1251 :
1252 186 : CALL cp_fm_get_info(matrix=mo_coeff, ncol_global=ncol, nrow_global=nrow)
1253 186 : CPASSERT(nmo <= ncol)
1254 :
1255 186 : IF (nmo > 0) THEN
1256 186 : CALL cp_fm_create(vectors, mo_coeff%matrix_struct, "vectors")
1257 186 : CALL create_subspace_matrix(mo_coeff, op_sub, nmo)
1258 :
1259 186 : IF (PRESENT(mo_coeff_b)) THEN
1260 : ! if beta orbitals are present, compute the cross alpha_beta term
1261 14 : CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff_b, vectors, nmo)
1262 : ELSE
1263 : ! otherwise the same spin, whatever that is
1264 172 : CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff, vectors, nmo)
1265 : END IF
1266 :
1267 186 : CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, mo_coeff, vectors, 0.0_dp, op_sub)
1268 186 : CALL cp_fm_release(vectors)
1269 : END IF
1270 :
1271 186 : CALL timestop(handle)
1272 :
1273 186 : END SUBROUTINE subspace_operator
1274 :
1275 : ! **************************************************************************************************
1276 : !> \brief creates a matrix of subspace size
1277 : !> \param orbitals the orbital coefficient matrix
1278 : !> \param op_sub operator in orbital basis
1279 : !> \param n the number of orbitals
1280 : !> \par History
1281 : !> 04.2016 created [JGH]
1282 : ! **************************************************************************************************
1283 272 : SUBROUTINE create_subspace_matrix(orbitals, op_sub, n)
1284 :
1285 : TYPE(cp_fm_type), INTENT(IN) :: orbitals
1286 : TYPE(cp_fm_type), INTENT(OUT) :: op_sub
1287 : INTEGER, INTENT(IN) :: n
1288 :
1289 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1290 :
1291 272 : IF (n > 0) THEN
1292 :
1293 272 : NULLIFY (fm_struct)
1294 : CALL cp_fm_struct_create(fm_struct, nrow_global=n, ncol_global=n, &
1295 : para_env=orbitals%matrix_struct%para_env, &
1296 272 : context=orbitals%matrix_struct%context)
1297 272 : CALL cp_fm_create(op_sub, fm_struct, name="Subspace operator")
1298 272 : CALL cp_fm_struct_release(fm_struct)
1299 :
1300 : END IF
1301 :
1302 272 : END SUBROUTINE create_subspace_matrix
1303 :
1304 : ! **************************************************************************************************
1305 : !> \brief computes the electron repulsion integrals using the GPW technology
1306 : !> \param mos the molecular orbital set within the active subspace
1307 : !> \param orbitals ...
1308 : !> \param eri_env ...
1309 : !> \param qs_env ...
1310 : !> \param iw ...
1311 : !> \param restricted ...
1312 : !> \par History
1313 : !> 04.2016 created [JGH]
1314 : ! **************************************************************************************************
1315 72 : SUBROUTINE calculate_eri_gpw(mos, orbitals, eri_env, qs_env, iw, restricted)
1316 :
1317 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1318 : INTEGER, DIMENSION(:, :), POINTER :: orbitals
1319 : TYPE(eri_type) :: eri_env
1320 : TYPE(qs_environment_type), POINTER :: qs_env
1321 : INTEGER, INTENT(IN) :: iw
1322 : LOGICAL, INTENT(IN) :: restricted
1323 :
1324 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_eri_gpw'
1325 :
1326 : INTEGER :: col_local, color, handle, i1, i2, i3, i4, i_multigrid, icount2, intcount, isp, &
1327 : isp1, isp2, ispin, iwa1, iwa12, iwa2, iwb1, iwb12, iwb2, iwbs, iwbt, iwfn, n_multigrid, &
1328 : ncol_global, ncol_local, nmm, nmo, nmo1, nmo2, nrow_global, nrow_local, nspins, &
1329 : number_of_subgroups, nx, row_local, stored_integrals
1330 72 : INTEGER, ALLOCATABLE, DIMENSION(:) :: eri_index
1331 72 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1332 : LOGICAL :: print1, print2, &
1333 : skip_load_balance_distributed
1334 : REAL(KIND=dp) :: dvol, erint, pair_int, &
1335 : progression_factor, rc, rsize, t1, t2
1336 72 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eri
1337 72 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1338 : TYPE(cell_type), POINTER :: cell
1339 : TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_sub
1340 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1341 72 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_matrix_pq_rnu, fm_matrix_pq_rs, &
1342 72 : fm_mo_coeff_as
1343 : TYPE(cp_fm_type), POINTER :: mo_coeff
1344 : TYPE(dbcsr_p_type) :: mat_munu
1345 72 : TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_pq_rnu, mo_coeff_as
1346 : TYPE(dft_control_type), POINTER :: dft_control
1347 : TYPE(mp_para_env_type), POINTER :: para_env
1348 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1349 72 : POINTER :: sab_orb_sub
1350 72 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1351 : TYPE(pw_c1d_gs_type) :: pot_g, rho_g
1352 : TYPE(pw_env_type), POINTER :: pw_env_sub
1353 : TYPE(pw_poisson_type), POINTER :: poisson_env
1354 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1355 : TYPE(pw_r3d_rs_type) :: rho_r, wfn_r
1356 : TYPE(pw_r3d_rs_type), ALLOCATABLE, &
1357 72 : DIMENSION(:, :), TARGET :: wfn_a
1358 : TYPE(pw_r3d_rs_type), POINTER :: wfn1, wfn2, wfn3, wfn4
1359 : TYPE(qs_control_type), POINTER :: qs_control, qs_control_old
1360 72 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1361 : TYPE(qs_ks_env_type), POINTER :: ks_env
1362 : TYPE(task_list_type), POINTER :: task_list_sub
1363 :
1364 72 : CALL timeset(routineN, handle)
1365 :
1366 72 : IF (iw > 0) t1 = m_walltime()
1367 :
1368 : ! print levels
1369 136 : SELECT CASE (eri_env%eri_gpw%print_level)
1370 : CASE (silent_print_level)
1371 64 : print1 = .FALSE.
1372 64 : print2 = .FALSE.
1373 : CASE (low_print_level)
1374 4 : print1 = .FALSE.
1375 4 : print2 = .FALSE.
1376 : CASE (medium_print_level)
1377 4 : print1 = .TRUE.
1378 4 : print2 = .FALSE.
1379 : CASE (high_print_level)
1380 0 : print1 = .TRUE.
1381 0 : print2 = .TRUE.
1382 : CASE (debug_print_level)
1383 0 : print1 = .TRUE.
1384 72 : print2 = .TRUE.
1385 : CASE DEFAULT
1386 : ! do nothing
1387 : END SELECT
1388 :
1389 : ! Check the input group
1390 72 : CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
1391 72 : IF (eri_env%eri_gpw%group_size < 1) eri_env%eri_gpw%group_size = para_env%num_pe
1392 72 : IF (MOD(para_env%num_pe, eri_env%eri_gpw%group_size) /= 0) &
1393 0 : CPABORT("Group size must be a divisor of the total number of processes!")
1394 : ! Create a new para_env or reuse the old one
1395 72 : IF (eri_env%eri_gpw%group_size == para_env%num_pe) THEN
1396 66 : eri_env%para_env_sub => para_env
1397 66 : CALL eri_env%para_env_sub%retain()
1398 66 : blacs_env_sub => blacs_env
1399 66 : CALL blacs_env_sub%retain()
1400 66 : number_of_subgroups = 1
1401 66 : color = 0
1402 : ELSE
1403 6 : number_of_subgroups = para_env%num_pe/eri_env%eri_gpw%group_size
1404 6 : color = para_env%mepos/eri_env%eri_gpw%group_size
1405 6 : ALLOCATE (eri_env%para_env_sub)
1406 6 : CALL eri_env%para_env_sub%from_split(para_env, color)
1407 6 : NULLIFY (blacs_env_sub)
1408 6 : CALL cp_blacs_env_create(blacs_env_sub, eri_env%para_env_sub, BLACS_GRID_SQUARE, .TRUE.)
1409 : END IF
1410 72 : CALL eri_env%comm_exchange%from_split(para_env, eri_env%para_env_sub%mepos)
1411 :
1412 : ! This should be done differently! Copied from MP2 code
1413 72 : CALL get_qs_env(qs_env, dft_control=dft_control)
1414 288 : ALLOCATE (qs_control)
1415 72 : qs_control_old => dft_control%qs_control
1416 72 : qs_control = qs_control_old
1417 72 : dft_control%qs_control => qs_control
1418 72 : progression_factor = qs_control%progression_factor
1419 72 : n_multigrid = SIZE(qs_control%e_cutoff)
1420 72 : nspins = SIZE(mos)
1421 : ! In case of ROHF/ROKS, we assume the orbital coefficients in both spin channels to be the same
1422 : ! and save operations by calculating ERIs from only one spin channel
1423 72 : IF (restricted) nspins = 1
1424 : ! Allocate new cutoffs (just in private qs_control, not in qs_control_old)
1425 216 : ALLOCATE (qs_control%e_cutoff(n_multigrid))
1426 :
1427 72 : qs_control%cutoff = eri_env%eri_gpw%cutoff*0.5_dp
1428 72 : qs_control%e_cutoff(1) = qs_control%cutoff
1429 288 : DO i_multigrid = 2, n_multigrid
1430 : qs_control%e_cutoff(i_multigrid) = qs_control%e_cutoff(i_multigrid - 1) &
1431 288 : /progression_factor
1432 : END DO
1433 72 : qs_control%relative_cutoff = eri_env%eri_gpw%rel_cutoff*0.5_dp
1434 :
1435 : ! For now, we will distribute neighbor lists etc. within the global communicator
1436 72 : CALL get_qs_env(qs_env, ks_env=ks_env)
1437 : CALL create_mat_munu(mat_munu, qs_env, eri_env%eri_gpw%eps_grid, blacs_env_sub, sab_orb_sub=sab_orb_sub, &
1438 72 : do_alloc_blocks_from_nbl=.TRUE., dbcsr_sym_type=dbcsr_type_symmetric)
1439 72 : CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1440 :
1441 : ! Generate the appropriate pw_env
1442 72 : NULLIFY (pw_env_sub)
1443 72 : CALL pw_env_create(pw_env_sub)
1444 72 : CALL pw_env_rebuild(pw_env_sub, qs_env, external_para_env=eri_env%para_env_sub)
1445 72 : CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1446 :
1447 : ! TODO: maybe we can let `pw_env_rebuild` do what we manually overwrite here?
1448 72 : IF (eri_env%eri_gpw%redo_poisson) THEN
1449 : ! We need to rebuild the Poisson solver on the fly
1450 288 : IF (SUM(eri_env%periodicity) /= 0) THEN
1451 8 : poisson_env%parameters%solver = pw_poisson_periodic
1452 : ELSE
1453 64 : poisson_env%parameters%solver = pw_poisson_analytic
1454 : END IF
1455 288 : poisson_env%parameters%periodic = eri_env%periodicity
1456 :
1457 : ! Rebuilds the poisson green (influence) function according
1458 : ! to the poisson solver and parameters set so far.
1459 : ! Also sets the variable poisson_env%rebuild to .FALSE.
1460 72 : CALL pw_poisson_rebuild(poisson_env)
1461 :
1462 : ! set the cutoff radius for the Greens function in case we use ANALYTIC Poisson solver
1463 72 : CALL get_qs_env(qs_env, cell=cell)
1464 72 : rc = cell%hmat(1, 1)
1465 288 : DO iwa1 = 1, 3
1466 : ! TODO: I think this is not the largest possible radius inscribed in the cell
1467 288 : rc = MIN(rc, 0.5_dp*cell%hmat(iwa1, iwa1))
1468 : END DO
1469 72 : poisson_env%green_fft%radius = rc
1470 :
1471 : ! Overwrite the Greens function with the one we want
1472 72 : CALL pw_eri_green_create(poisson_env%green_fft, eri_env)
1473 :
1474 72 : IF (iw > 0) THEN
1475 36 : CALL get_qs_env(qs_env, cell=cell)
1476 288 : IF (SUM(cell%perd) /= SUM(eri_env%periodicity)) THEN
1477 0 : IF (SUM(eri_env%periodicity) /= 0) THEN
1478 : WRITE (UNIT=iw, FMT="(/,T2,A,T51,A30)") &
1479 0 : "ERI_GPW| Switching Poisson solver to", "PERIODIC"
1480 : ELSE
1481 : WRITE (UNIT=iw, FMT="(/,T2,A,T51,A30)") &
1482 0 : "ERI_GPW| Switching Poisson solver to", "ANALYTIC"
1483 : END IF
1484 : END IF
1485 : ! print out the Greens function to check it matches the Poisson solver
1486 40 : SELECT CASE (poisson_env%green_fft%method)
1487 : CASE (PERIODIC3D)
1488 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1489 4 : "ERI_GPW| Poisson Greens function", "PERIODIC"
1490 : CASE (ANALYTIC0D)
1491 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1492 32 : "ERI_GPW| Poisson Greens function", "ANALYTIC"
1493 32 : WRITE (UNIT=iw, FMT="(T2,A,T71,F10.4)") "ERI_GPW| Poisson cutoff radius", &
1494 64 : poisson_env%green_fft%radius*angstrom
1495 : CASE DEFAULT
1496 36 : CPABORT("Wrong Greens function setup")
1497 : END SELECT
1498 : END IF
1499 : END IF
1500 :
1501 528 : ALLOCATE (mo_coeff_as(nspins), fm_mo_coeff_as(nspins))
1502 156 : DO ispin = 1, nspins
1503 252 : BLOCK
1504 84 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: C, C_active
1505 : INTEGER :: nmo
1506 84 : TYPE(group_dist_d1_type) :: gd_array
1507 : TYPE(cp_fm_type), POINTER :: mo_coeff
1508 84 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1509 : CALL grep_rows_in_subgroups(para_env, eri_env%para_env_sub, mo_coeff, gd_array, C)
1510 :
1511 336 : ALLOCATE (C_active(SIZE(C, 1), SIZE(orbitals, 1)))
1512 310 : DO i1 = 1, SIZE(orbitals, 1)
1513 1216 : C_active(:, i1) = C(:, orbitals(i1, ispin))
1514 : END DO
1515 : CALL build_dbcsr_from_rows(eri_env%para_env_sub, mo_coeff_as(ispin), &
1516 84 : C_active, mat_munu%matrix, gd_array, eri_env%eri_gpw%eps_filter)
1517 84 : CALL release_group_dist(gd_array)
1518 336 : DEALLOCATE (C, C_active)
1519 : END BLOCK
1520 :
1521 84 : CALL dbcsr_get_info(mo_coeff_as(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1522 :
1523 84 : NULLIFY (fm_struct)
1524 : CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1525 84 : nrow_global=nrow_global, ncol_global=ncol_global)
1526 84 : CALL cp_fm_create(fm_mo_coeff_as(ispin), fm_struct)
1527 84 : CALL cp_fm_struct_release(fm_struct)
1528 :
1529 240 : CALL copy_dbcsr_to_fm(mo_coeff_as(ispin), fm_mo_coeff_as(ispin))
1530 : END DO
1531 :
1532 72 : IF (eri_env%method == eri_method_gpw_ht) THEN
1533 : ! We need a task list
1534 14 : NULLIFY (task_list_sub)
1535 14 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1536 14 : CALL allocate_task_list(task_list_sub)
1537 : CALL generate_qs_task_list(ks_env, task_list_sub, basis_type="ORB", &
1538 : reorder_rs_grid_ranks=.TRUE., &
1539 : skip_load_balance_distributed=skip_load_balance_distributed, &
1540 14 : pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1541 :
1542 : ! Create sparse matrices carrying the matrix products, Code borrowed from the MP2 GPW method
1543 : ! Create equal distributions for them (no sparsity present)
1544 : ! We use the routines from mp2 suggesting that one may replicate the grids later for better performance
1545 98 : ALLOCATE (matrix_pq_rnu(nspins), fm_matrix_pq_rnu(nspins), fm_matrix_pq_rs(nspins))
1546 28 : DO ispin = 1, nspins
1547 14 : CALL dbcsr_create(matrix_pq_rnu(ispin), template=mo_coeff_as(ispin))
1548 14 : CALL dbcsr_set(matrix_pq_rnu(ispin), 0.0_dp)
1549 :
1550 14 : CALL dbcsr_get_info(matrix_pq_rnu(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1551 :
1552 14 : NULLIFY (fm_struct)
1553 : CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1554 14 : nrow_global=nrow_global, ncol_global=ncol_global)
1555 14 : CALL cp_fm_create(fm_matrix_pq_rnu(ispin), fm_struct)
1556 14 : CALL cp_fm_struct_release(fm_struct)
1557 :
1558 14 : NULLIFY (fm_struct)
1559 : CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1560 14 : nrow_global=ncol_global, ncol_global=ncol_global)
1561 14 : CALL cp_fm_create(fm_matrix_pq_rs(ispin), fm_struct)
1562 42 : CALL cp_fm_struct_release(fm_struct)
1563 : END DO
1564 :
1565 : ! Copy the active space of the MOs into DBCSR matrices
1566 : END IF
1567 :
1568 72 : CALL auxbas_pw_pool%create_pw(wfn_r)
1569 72 : CALL auxbas_pw_pool%create_pw(rho_g)
1570 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell, &
1571 72 : particle_set=particle_set, atomic_kind_set=atomic_kind_set)
1572 :
1573 : ! pre-calculate wavefunctions on reals space grid
1574 72 : nspins = SIZE(mos)
1575 : ! In case of ROHF/ROKS, we assume the orbital coefficients in both spin channels to be the same
1576 : ! and save operations by calculating ERIs from only one spin channel
1577 : IF (restricted) nspins = 1
1578 72 : IF (eri_env%eri_gpw%store_wfn) THEN
1579 : ! pre-calculate wavefunctions on reals space grid
1580 60 : rsize = 0.0_dp
1581 60 : nmo = 0
1582 132 : DO ispin = 1, nspins
1583 72 : CALL get_mo_set(mo_set=mos(ispin), nmo=nx)
1584 72 : nmo = MAX(nmo, nx)
1585 348 : rsize = REAL(SIZE(wfn_r%array), KIND=dp)*nx
1586 : END DO
1587 60 : IF (print1 .AND. iw > 0) THEN
1588 2 : rsize = rsize*8._dp/1000000._dp
1589 2 : WRITE (iw, "(T2,'ERI_GPW|',' Store active orbitals on real space grid ',T66,F12.3,' MB')") rsize
1590 : END IF
1591 572 : ALLOCATE (wfn_a(nmo, nspins))
1592 132 : DO ispin = 1, nspins
1593 72 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1594 334 : DO i1 = 1, SIZE(orbitals, 1)
1595 202 : iwfn = orbitals(i1, ispin)
1596 202 : CALL auxbas_pw_pool%create_pw(wfn_a(iwfn, ispin))
1597 : CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
1598 202 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1599 274 : IF (print2 .AND. iw > 0) THEN
1600 0 : WRITE (iw, "(T2,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
1601 : END IF
1602 : END DO
1603 : END DO
1604 : ELSE
1605 : ! Even if we do not store all WFNs, we still need containers for the functions to store
1606 12 : ALLOCATE (wfn1, wfn2)
1607 12 : CALL auxbas_pw_pool%create_pw(wfn1)
1608 12 : CALL auxbas_pw_pool%create_pw(wfn2)
1609 12 : IF (eri_env%method /= eri_method_gpw_ht) THEN
1610 6 : ALLOCATE (wfn3, wfn4)
1611 6 : CALL auxbas_pw_pool%create_pw(wfn3)
1612 6 : CALL auxbas_pw_pool%create_pw(wfn4)
1613 : END IF
1614 : END IF
1615 :
1616 : ! get some of the grids ready
1617 72 : CALL auxbas_pw_pool%create_pw(rho_r)
1618 72 : CALL auxbas_pw_pool%create_pw(pot_g)
1619 :
1620 : ! run the FFT once, to set up buffers and to take into account the memory
1621 72 : CALL pw_zero(rho_r)
1622 72 : CALL pw_transfer(rho_r, rho_g)
1623 72 : dvol = rho_r%pw_grid%dvol
1624 :
1625 72 : IF (iw > 0) THEN
1626 36 : CALL m_flush(iw)
1627 : END IF
1628 : ! calculate the integrals
1629 72 : stored_integrals = 0
1630 156 : DO isp1 = 1, nspins
1631 84 : CALL get_mo_set(mo_set=mos(isp1), nmo=nmo1)
1632 84 : nmm = (nmo1*(nmo1 + 1))/2
1633 382 : DO i1 = 1, SIZE(orbitals, 1)
1634 226 : iwa1 = orbitals(i1, isp1)
1635 226 : IF (eri_env%eri_gpw%store_wfn) THEN
1636 202 : wfn1 => wfn_a(iwa1, isp1)
1637 : ELSE
1638 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa1, wfn1, rho_g, atomic_kind_set, &
1639 24 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1640 : END IF
1641 770 : DO i2 = i1, SIZE(orbitals, 1)
1642 460 : iwa2 = orbitals(i2, isp1)
1643 460 : iwa12 = csr_idx_to_combined(iwa1, iwa2, nmo1)
1644 : ! Skip calculation directly if the pair is not part of our subgroup
1645 460 : IF (MOD(iwa12 - 1, eri_env%comm_exchange%num_pe) /= eri_env%comm_exchange%mepos) CYCLE
1646 451 : iwa12 = (iwa12 - 1)/eri_env%comm_exchange%num_pe + 1
1647 451 : IF (eri_env%eri_gpw%store_wfn) THEN
1648 421 : wfn2 => wfn_a(iwa2, isp1)
1649 : ELSE
1650 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa2, wfn2, rho_g, atomic_kind_set, &
1651 30 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1652 : END IF
1653 : ! calculate charge distribution and potential
1654 451 : CALL pw_zero(rho_r)
1655 451 : CALL pw_multiply(rho_r, wfn1, wfn2)
1656 451 : CALL pw_transfer(rho_r, rho_g)
1657 451 : CALL pw_poisson_solve(poisson_env, rho_g, pair_int, pot_g)
1658 :
1659 : ! screening using pair_int
1660 451 : IF (pair_int < eri_env%eps_integral) CYCLE
1661 451 : CALL pw_transfer(pot_g, rho_r)
1662 : !
1663 1128 : IF (eri_env%method == eri_method_gpw_ht) THEN
1664 36 : CALL pw_scale(rho_r, dvol)
1665 72 : DO isp2 = isp1, nspins
1666 36 : CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1667 36 : nx = (nmo2*(nmo2 + 1))/2
1668 180 : ALLOCATE (eri(nx), eri_index(nx))
1669 36 : CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1670 : CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
1671 : calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE., &
1672 36 : pw_env_external=pw_env_sub, task_list_external=task_list_sub)
1673 :
1674 : CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu%matrix, mo_coeff_as(isp2), &
1675 36 : 0.0_dp, matrix_pq_rnu(isp2), filter_eps=eri_env%eri_gpw%eps_filter)
1676 36 : CALL copy_dbcsr_to_fm(matrix_pq_rnu(isp2), fm_matrix_pq_rnu(isp2))
1677 :
1678 36 : CALL cp_fm_get_info(fm_matrix_pq_rnu(isp2), ncol_global=ncol_global, nrow_global=nrow_global)
1679 :
1680 : CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1681 : fm_matrix_pq_rnu(isp2), fm_mo_coeff_as(isp2), &
1682 36 : 0.0_dp, fm_matrix_pq_rs(isp2))
1683 : CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1684 : fm_mo_coeff_as(isp2), fm_matrix_pq_rnu(isp2), &
1685 36 : 1.0_dp, fm_matrix_pq_rs(isp2))
1686 :
1687 : CALL cp_fm_get_info(fm_matrix_pq_rs(isp2), ncol_local=ncol_local, nrow_local=nrow_local, &
1688 36 : col_indices=col_indices, row_indices=row_indices)
1689 :
1690 36 : icount2 = 0
1691 108 : DO col_local = 1, ncol_local
1692 72 : iwb1 = orbitals(col_indices(col_local), isp2)
1693 72 : IF (isp1 == isp2 .AND. iwb1 < iwa1) CYCLE
1694 166 : DO row_local = 1, nrow_local
1695 70 : iwb2 = orbitals(row_indices(row_local), isp2)
1696 70 : IF (iwb2 < iwb1) CYCLE
1697 49 : IF (isp1 == isp2 .AND. iwa1 == iwb1 .AND. iwb2 < iwa2) CYCLE
1698 :
1699 42 : iwb12 = csr_idx_to_combined(iwb1, iwb2, nmo2)
1700 42 : erint = fm_matrix_pq_rs(isp2)%local_data(row_local, col_local)
1701 114 : IF (ABS(erint) > eri_env%eps_integral) THEN
1702 35 : icount2 = icount2 + 1
1703 35 : eri(icount2) = erint
1704 35 : eri_index(icount2) = iwb12
1705 : END IF
1706 : END DO
1707 : END DO
1708 36 : stored_integrals = stored_integrals + icount2
1709 : !
1710 36 : isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1711 36 : CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1712 : !
1713 180 : DEALLOCATE (eri, eri_index)
1714 : END DO
1715 415 : ELSEIF (eri_env%method == eri_method_full_gpw) THEN
1716 884 : DO isp2 = isp1, nspins
1717 469 : CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1718 469 : nx = (nmo2*(nmo2 + 1))/2
1719 2345 : ALLOCATE (eri(nx), eri_index(nx))
1720 469 : icount2 = 0
1721 469 : iwbs = 1
1722 469 : IF (isp1 == isp2) iwbs = i1
1723 469 : isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1724 1750 : DO i3 = iwbs, SIZE(orbitals, 1)
1725 1281 : iwb1 = orbitals(i3, isp2)
1726 1281 : IF (eri_env%eri_gpw%store_wfn) THEN
1727 1256 : wfn3 => wfn_a(iwb1, isp2)
1728 : ELSE
1729 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb1, wfn3, rho_g, atomic_kind_set, &
1730 25 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1731 : END IF
1732 1281 : CALL pw_zero(wfn_r)
1733 1281 : CALL pw_multiply(wfn_r, rho_r, wfn3)
1734 1281 : iwbt = i3
1735 1281 : IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1736 4154 : DO i4 = iwbt, SIZE(orbitals, 1)
1737 2404 : iwb2 = orbitals(i4, isp2)
1738 2404 : IF (eri_env%eri_gpw%store_wfn) THEN
1739 2374 : wfn4 => wfn_a(iwb2, isp2)
1740 : ELSE
1741 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb2, wfn4, rho_g, atomic_kind_set, &
1742 30 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1743 : END IF
1744 : ! We reduce the amount of communication by collecting the local sums first and sum globally later
1745 2404 : erint = pw_integral_ab(wfn_r, wfn4, local_only=.TRUE.)
1746 2404 : icount2 = icount2 + 1
1747 2404 : eri(icount2) = erint
1748 3685 : eri_index(icount2) = csr_idx_to_combined(iwb1, iwb2, nmo2)
1749 : END DO
1750 : END DO
1751 : ! Now, we sum the integrals globally
1752 469 : CALL eri_env%para_env_sub%sum(eri)
1753 : ! and we reorder the integrals to prevent storing too small integrals
1754 469 : intcount = 0
1755 469 : icount2 = 0
1756 : iwbs = 1
1757 : IF (isp1 == isp2) iwbs = i1
1758 469 : isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1759 1750 : DO i3 = iwbs, SIZE(orbitals, 1)
1760 1281 : iwb1 = orbitals(i3, isp2)
1761 1281 : iwbt = i3
1762 1281 : IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1763 4154 : DO i4 = iwbt, SIZE(orbitals, 1)
1764 2404 : iwb2 = orbitals(i4, isp2)
1765 2404 : intcount = intcount + 1
1766 2404 : erint = eri(intcount)
1767 3685 : IF (ABS(erint) > eri_env%eps_integral) THEN
1768 2028 : IF (MOD(intcount, eri_env%para_env_sub%num_pe) == eri_env%para_env_sub%mepos) THEN
1769 1016 : icount2 = icount2 + 1
1770 1016 : eri(icount2) = erint
1771 1016 : eri_index(icount2) = eri_index(intcount)
1772 : END IF
1773 : END IF
1774 : END DO
1775 : END DO
1776 469 : stored_integrals = stored_integrals + icount2
1777 : !
1778 469 : CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1779 : !
1780 1353 : DEALLOCATE (eri, eri_index)
1781 : END DO
1782 : ELSE
1783 0 : CPABORT("Unknown option")
1784 : END IF
1785 : END DO
1786 : END DO
1787 : END DO
1788 :
1789 72 : IF (print1 .AND. iw > 0) THEN
1790 2 : WRITE (iw, "(T2,'ERI_GPW|',' Number of Integrals stored locally',T71,I10)") stored_integrals
1791 : END IF
1792 :
1793 72 : IF (eri_env%eri_gpw%store_wfn) THEN
1794 132 : DO ispin = 1, nspins
1795 334 : DO i1 = 1, SIZE(orbitals, 1)
1796 202 : iwfn = orbitals(i1, ispin)
1797 274 : CALL wfn_a(iwfn, ispin)%release()
1798 : END DO
1799 : END DO
1800 60 : DEALLOCATE (wfn_a)
1801 : ELSE
1802 12 : CALL wfn1%release()
1803 12 : CALL wfn2%release()
1804 12 : DEALLOCATE (wfn1, wfn2)
1805 12 : IF (eri_env%method /= eri_method_gpw_ht) THEN
1806 6 : CALL wfn3%release()
1807 6 : CALL wfn4%release()
1808 6 : DEALLOCATE (wfn3, wfn4)
1809 : END IF
1810 : END IF
1811 72 : CALL auxbas_pw_pool%give_back_pw(wfn_r)
1812 72 : CALL auxbas_pw_pool%give_back_pw(rho_g)
1813 72 : CALL auxbas_pw_pool%give_back_pw(rho_r)
1814 72 : CALL auxbas_pw_pool%give_back_pw(pot_g)
1815 :
1816 72 : IF (eri_env%method == eri_method_gpw_ht) THEN
1817 28 : DO ispin = 1, nspins
1818 14 : CALL dbcsr_release(mo_coeff_as(ispin))
1819 14 : CALL dbcsr_release(matrix_pq_rnu(ispin))
1820 14 : CALL cp_fm_release(fm_matrix_pq_rnu(ispin))
1821 28 : CALL cp_fm_release(fm_matrix_pq_rs(ispin))
1822 : END DO
1823 14 : DEALLOCATE (matrix_pq_rnu, fm_matrix_pq_rnu, fm_matrix_pq_rs)
1824 14 : CALL deallocate_task_list(task_list_sub)
1825 : END IF
1826 156 : DO ispin = 1, nspins
1827 84 : CALL dbcsr_release(mo_coeff_as(ispin))
1828 156 : CALL cp_fm_release(fm_mo_coeff_as(ispin))
1829 : END DO
1830 72 : DEALLOCATE (mo_coeff_as, fm_mo_coeff_as)
1831 72 : CALL release_neighbor_list_sets(sab_orb_sub)
1832 72 : CALL cp_blacs_env_release(blacs_env_sub)
1833 72 : CALL dbcsr_release(mat_munu%matrix)
1834 72 : DEALLOCATE (mat_munu%matrix)
1835 72 : CALL pw_env_release(pw_env_sub)
1836 : ! Return to the old qs_control
1837 72 : dft_control%qs_control => qs_control_old
1838 72 : DEALLOCATE (qs_control%e_cutoff)
1839 72 : DEALLOCATE (qs_control)
1840 :
1841 : ! print out progress
1842 72 : IF (iw > 0) THEN
1843 36 : t2 = m_walltime()
1844 36 : WRITE (iw, '(/,T2,A,T66,F14.2)') "ERI_GPW| ERI calculation took (sec)", t2 - t1
1845 36 : CALL m_flush(iw)
1846 : END IF
1847 :
1848 72 : CALL timestop(handle)
1849 :
1850 144 : END SUBROUTINE calculate_eri_gpw
1851 :
1852 : ! **************************************************************************************************
1853 : !> \brief Sets the Green's function for the ERI calculation. Here we deal with the G=0 case!
1854 : !> \param green ...
1855 : !> \param eri_env ...
1856 : !> \par History
1857 : !> 04.2016 created [JGH]
1858 : !> 08.2025 added support for the LR truncation [SB]
1859 : ! **************************************************************************************************
1860 72 : SUBROUTINE pw_eri_green_create(green, eri_env)
1861 :
1862 : TYPE(greens_fn_type), INTENT(INOUT) :: green
1863 : TYPE(eri_type) :: eri_env
1864 :
1865 : COMPLEX(KIND=dp) :: erf_fac_p, z_p
1866 : INTEGER :: ig
1867 : REAL(KIND=dp) :: cossin_fac, ea, erfcos_fac, exp_prefac, &
1868 : g, G0, g2, g3d, ga, Ginf, omega, &
1869 : omega2, Rc, Rc2
1870 :
1871 : ! initialize influence function
1872 : ASSOCIATE (gf => green%influence_fn, grid => green%influence_fn%pw_grid)
1873 80 : SELECT CASE (green%method)
1874 : CASE (PERIODIC3D)
1875 :
1876 76 : SELECT CASE (eri_env%operator)
1877 : CASE (eri_operator_coulomb)
1878 524290 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1879 524286 : g2 = grid%gsq(ig)
1880 524290 : gf%array(ig) = fourpi/g2
1881 : END DO
1882 4 : IF (grid%have_g0) gf%array(1) = 0.0_dp
1883 :
1884 : CASE (eri_operator_yukawa)
1885 0 : CALL cp_warn(__LOCATION__, "Yukawa operator has not been tested")
1886 0 : omega2 = eri_env%omega**2
1887 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1888 0 : g2 = grid%gsq(ig)
1889 0 : gf%array(ig) = fourpi/(omega2 + g2)
1890 : END DO
1891 0 : IF (grid%have_g0) gf%array(1) = fourpi/omega2
1892 :
1893 : CASE (eri_operator_erf)
1894 0 : omega2 = eri_env%omega**2
1895 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1896 0 : g2 = grid%gsq(ig)
1897 0 : gf%array(ig) = fourpi/g2*EXP(-0.25_dp*g2/omega2)
1898 : END DO
1899 0 : IF (grid%have_g0) gf%array(1) = 0.0_dp
1900 :
1901 : CASE (eri_operator_erfc)
1902 0 : omega2 = eri_env%omega**2
1903 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1904 0 : g2 = grid%gsq(ig)
1905 0 : gf%array(ig) = fourpi/g2*(1.0_dp - EXP(-0.25_dp*g2/omega2))
1906 : END DO
1907 0 : IF (grid%have_g0) gf%array(1) = pi/omega2
1908 :
1909 : CASE (eri_operator_trunc)
1910 0 : Rc = eri_env%cutoff_radius
1911 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1912 0 : g2 = grid%gsq(ig)
1913 0 : g = SQRT(g2)
1914 : ! Taylor expansion around zero
1915 0 : IF (g*Rc >= 0.005_dp) THEN
1916 0 : gf%array(ig) = fourpi/g2*(1.0_dp - COS(g*Rc))
1917 : ELSE
1918 0 : gf%array(ig) = fourpi/g2*(g*Rc)**2/2.0_dp*(1.0_dp - (g*Rc)**2/12.0_dp)
1919 : END IF
1920 : END DO
1921 0 : IF (grid%have_g0) gf%array(1) = twopi*Rc**2
1922 :
1923 : CASE (eri_operator_lr_trunc)
1924 4 : omega = eri_env%omega
1925 4 : omega2 = omega**2
1926 4 : Rc = eri_env%cutoff_radius
1927 4 : Rc2 = Rc**2
1928 4 : G0 = 0.001_dp ! threshold for the G=0 case
1929 4 : Ginf = 20.0_dp ! threshold for the Taylor exapnsion arounf G=∞
1930 843752 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1931 843748 : g2 = grid%gsq(ig)
1932 843748 : g = SQRT(g2)
1933 843752 : IF (g <= 2.0_dp*G0) THEN
1934 : gf%array(ig) = -pi/omega2*erf(omega*Rc) &
1935 : + twopi*Rc2*erf(omega*Rc) &
1936 0 : + 2*rootpi*Rc*EXP(-omega2*Rc2)/omega
1937 843748 : ELSE IF (g >= 2.0_dp*Ginf*omega) THEN
1938 : ! exponential prefactor
1939 1488 : exp_prefac = EXP(-omega2*Rc2)/(rootpi*(omega2*Rc2 + 0.25_dp*g2/omega2))
1940 : ! cos sin factor
1941 1488 : cossin_fac = omega*Rc*COS(g*Rc) - 0.5_dp*g/omega*SIN(g*Rc)
1942 : ! real erf term with cosine
1943 1488 : erfcos_fac = ERF(omega*Rc)*COS(g*Rc)
1944 : ! Combine terms
1945 1488 : gf%array(ig) = fourpi/g2*(-exp_prefac*cossin_fac - erfcos_fac)
1946 : ELSE
1947 : ! exponential prefactor
1948 842260 : exp_prefac = twopi/g2*EXP(-0.25_dp*g2/omega2)
1949 : ! Compute complex arguments for erf
1950 842260 : z_p = CMPLX(omega*Rc, 0.5_dp*g/omega, kind=dp)
1951 : ! Evaluate complex error functions
1952 842260 : erf_fac_p = 2.0_dp*REAL(erfz_fast(z_p))
1953 : ! Real erf term with cosine
1954 842260 : erfcos_fac = fourpi/g2*ERF(omega*Rc)*COS(g*Rc)
1955 : ! Combine terms
1956 842260 : gf%array(ig) = exp_prefac*erf_fac_p - erfcos_fac
1957 : END IF
1958 : END DO
1959 4 : IF (grid%have_g0) THEN
1960 : gf%array(1) = -pi/omega2*ERF(omega*Rc) &
1961 : + twopi*Rc2*ERF(omega*Rc) &
1962 2 : + 2*rootpi*Rc*EXP(-omega2*Rc2)/omega
1963 : END IF
1964 :
1965 : CASE DEFAULT
1966 8 : CPABORT("Please specify a valid operator for the periodic Poisson solver")
1967 : END SELECT
1968 :
1969 : ! The analytic Poisson solver simply limits the domain of integration
1970 : ! of the Fourier transform to a sphere of radius Rc, rather than integrating
1971 : ! over all space (-∞,∞)
1972 : CASE (ANALYTIC0D)
1973 :
1974 114 : SELECT CASE (eri_env%operator)
1975 : ! This is identical to the truncated Coulomb operator integrated
1976 : ! over all space, when the truncation radius is equal to the radius of
1977 : ! the Poisson solver
1978 : CASE (eri_operator_coulomb, eri_operator_trunc)
1979 50 : IF (eri_env%operator == eri_operator_coulomb) THEN
1980 50 : Rc = green%radius
1981 : ELSE
1982 0 : Rc = eri_env%cutoff_radius
1983 : END IF
1984 16336912 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1985 16336862 : g2 = grid%gsq(ig)
1986 16336862 : g = SQRT(g2)
1987 : ! Taylor expansion around zero
1988 16336912 : IF (g*Rc >= 0.005_dp) THEN
1989 16336862 : gf%array(ig) = fourpi/g2*(1.0_dp - COS(g*Rc))
1990 : ELSE
1991 0 : gf%array(ig) = fourpi/g2*(g*Rc)**2/2.0_dp*(1.0_dp - (g*Rc)**2/12.0_dp)
1992 : END IF
1993 : END DO
1994 50 : IF (grid%have_g0) gf%array(1) = twopi*Rc**2
1995 :
1996 : ! Not tested
1997 : CASE (eri_operator_yukawa)
1998 0 : CALL cp_warn(__LOCATION__, "Yukawa operator has not been tested")
1999 0 : Rc = green%radius
2000 0 : omega = eri_env%omega
2001 0 : ea = EXP(-omega*Rc)
2002 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
2003 0 : g2 = grid%gsq(ig)
2004 0 : g = SQRT(g2)
2005 0 : g3d = fourpi/(omega**2 + g2)
2006 0 : gf%array(ig) = g3d*(1.0_dp - ea*(COS(g*Rc) + omega/g*SIN(g*Rc)))
2007 : END DO
2008 0 : IF (grid%have_g0) gf%array(1) = fourpi/(omega**2)*(1.0_dp - ea*(1.0_dp + omega*Rc))
2009 :
2010 : ! Long-range Coulomb
2011 : ! TODO: this should be equivalent to LR truncated Coulomb from above!
2012 : CASE (eri_operator_erf, eri_operator_lr_trunc)
2013 14 : IF (eri_env%operator == eri_operator_erf) THEN
2014 14 : Rc = green%radius
2015 : ELSE
2016 0 : Rc = eri_env%cutoff_radius
2017 : END IF
2018 14 : omega2 = eri_env%omega**2
2019 1512007 : DO ig = grid%first_gne0, grid%ngpts_cut_local
2020 1511993 : g2 = grid%gsq(ig)
2021 1511993 : g = SQRT(g2)
2022 1511993 : ga = -0.25_dp*g2/omega2
2023 1512007 : gf%array(ig) = fourpi/g2*EXP(ga)*(1.0_dp - COS(g*Rc))
2024 : END DO
2025 14 : IF (grid%have_g0) gf%array(1) = twopi*Rc**2
2026 :
2027 : ! Short-range Coulomb
2028 : ! TODO: this should actually be properly derived and see whether it is correct
2029 : CASE (eri_operator_erfc)
2030 : CALL cp_warn(__LOCATION__, &
2031 0 : "Short-range Coulomb operator may be incorrect with ANALYTIC0D Poisson solver")
2032 0 : Rc = green%radius
2033 0 : omega2 = eri_env%omega**2
2034 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
2035 0 : g2 = grid%gsq(ig)
2036 0 : g = SQRT(g2)
2037 0 : ga = -0.25_dp*g2/omega2
2038 0 : gf%array(ig) = fourpi/g2*(1.0_dp - EXP(ga))*(1.0_dp - COS(g*Rc))
2039 : END DO
2040 0 : IF (grid%have_g0) gf%array(1) = pi/omega2
2041 :
2042 : CASE DEFAULT
2043 64 : CPABORT("Unsupported operator")
2044 : END SELECT
2045 :
2046 : CASE DEFAULT
2047 72 : CPABORT("Unsupported Poisson solver")
2048 : END SELECT
2049 : END ASSOCIATE
2050 :
2051 72 : END SUBROUTINE pw_eri_green_create
2052 :
2053 : ! **************************************************************************************************
2054 : !> \brief Adds data for a new row to the csr matrix
2055 : !> \param csr_mat ...
2056 : !> \param nnz ...
2057 : !> \param rdat ...
2058 : !> \param rind ...
2059 : !> \param irow ...
2060 : !> \par History
2061 : !> 04.2016 created [JGH]
2062 : ! **************************************************************************************************
2063 505 : SUBROUTINE update_csr_matrix(csr_mat, nnz, rdat, rind, irow)
2064 :
2065 : TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
2066 : INTEGER, INTENT(IN) :: nnz
2067 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rdat
2068 : INTEGER, DIMENSION(:), INTENT(IN) :: rind
2069 : INTEGER, INTENT(IN) :: irow
2070 :
2071 : INTEGER :: k, nrow, nze, nze_new
2072 :
2073 505 : IF (irow /= 0) THEN
2074 505 : nze = csr_mat%nze_local
2075 505 : nze_new = nze + nnz
2076 : ! values
2077 505 : CALL reallocate(csr_mat%nzval_local%r_dp, 1, nze_new)
2078 1556 : csr_mat%nzval_local%r_dp(nze + 1:nze_new) = rdat(1:nnz)
2079 : ! col indices
2080 505 : CALL reallocate(csr_mat%colind_local, 1, nze_new)
2081 1556 : csr_mat%colind_local(nze + 1:nze_new) = rind(1:nnz)
2082 : ! rows
2083 505 : nrow = csr_mat%nrows_local
2084 505 : CALL reallocate(csr_mat%rowptr_local, 1, irow + 1)
2085 1348 : csr_mat%rowptr_local(nrow + 1:irow) = nze + 1
2086 505 : csr_mat%rowptr_local(irow + 1) = nze_new + 1
2087 : ! nzerow
2088 505 : CALL reallocate(csr_mat%nzerow_local, 1, irow)
2089 1348 : DO k = nrow + 1, irow
2090 1348 : csr_mat%nzerow_local(k) = csr_mat%rowptr_local(k + 1) - csr_mat%rowptr_local(k)
2091 : END DO
2092 505 : csr_mat%nrows_local = irow
2093 505 : csr_mat%nze_local = csr_mat%nze_local + nnz
2094 : END IF
2095 505 : csr_mat%nze_total = csr_mat%nze_total + nnz
2096 505 : csr_mat%has_indices = .TRUE.
2097 :
2098 505 : END SUBROUTINE update_csr_matrix
2099 :
2100 : ! **************************************************************************************************
2101 : !> \brief Computes and prints the active orbitals on Cube Files
2102 : !> \param input ...
2103 : !> \param qs_env the qs_env in which the qs_env lives
2104 : !> \param mos ...
2105 : ! **************************************************************************************************
2106 4 : SUBROUTINE print_orbital_cubes(input, qs_env, mos)
2107 : TYPE(section_vals_type), POINTER :: input
2108 : TYPE(qs_environment_type), POINTER :: qs_env
2109 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
2110 :
2111 : CHARACTER(LEN=default_path_length) :: filebody, filename, title
2112 : INTEGER :: i, imo, isp, nmo, str(3), unit_nr
2113 4 : INTEGER, DIMENSION(:), POINTER :: alist, blist, istride
2114 : LOGICAL :: do_mo, explicit_a, explicit_b
2115 4 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2116 : TYPE(cell_type), POINTER :: cell
2117 : TYPE(cp_fm_type), POINTER :: mo_coeff
2118 : TYPE(dft_control_type), POINTER :: dft_control
2119 : TYPE(mp_para_env_type), POINTER :: para_env
2120 : TYPE(particle_list_type), POINTER :: particles
2121 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2122 : TYPE(pw_c1d_gs_type) :: wf_g
2123 : TYPE(pw_env_type), POINTER :: pw_env
2124 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2125 : TYPE(pw_r3d_rs_type) :: wf_r
2126 4 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2127 : TYPE(qs_subsys_type), POINTER :: subsys
2128 : TYPE(section_vals_type), POINTER :: dft_section, scf_input
2129 :
2130 4 : CALL section_vals_val_get(input, "FILENAME", c_val=filebody)
2131 4 : CALL section_vals_val_get(input, "STRIDE", i_vals=istride)
2132 4 : IF (SIZE(istride) == 1) THEN
2133 16 : str(1:3) = istride(1)
2134 0 : ELSEIF (SIZE(istride) == 3) THEN
2135 0 : str(1:3) = istride(1:3)
2136 : ELSE
2137 0 : CPABORT("STRIDE arguments inconsistent")
2138 : END IF
2139 4 : CALL section_vals_val_get(input, "ALIST", i_vals=alist, explicit=explicit_a)
2140 4 : CALL section_vals_val_get(input, "BLIST", i_vals=blist, explicit=explicit_b)
2141 :
2142 : CALL get_qs_env(qs_env=qs_env, &
2143 : dft_control=dft_control, &
2144 : para_env=para_env, &
2145 : subsys=subsys, &
2146 : atomic_kind_set=atomic_kind_set, &
2147 : qs_kind_set=qs_kind_set, &
2148 : cell=cell, &
2149 : particle_set=particle_set, &
2150 : pw_env=pw_env, &
2151 4 : input=scf_input)
2152 :
2153 4 : CALL qs_subsys_get(subsys, particles=particles)
2154 : !
2155 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2156 4 : CALL auxbas_pw_pool%create_pw(wf_r)
2157 4 : CALL auxbas_pw_pool%create_pw(wf_g)
2158 : !
2159 4 : dft_section => section_vals_get_subs_vals(scf_input, "DFT")
2160 : !
2161 8 : DO isp = 1, SIZE(mos)
2162 4 : CALL get_mo_set(mo_set=mos(isp), mo_coeff=mo_coeff, nmo=nmo)
2163 :
2164 4 : IF (SIZE(mos) > 1) THEN
2165 0 : SELECT CASE (isp)
2166 : CASE (1)
2167 : CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2168 0 : dft_section, 4, 0, final_mos=.TRUE., spin="ALPHA")
2169 : CASE (2)
2170 : CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2171 0 : dft_section, 4, 0, final_mos=.TRUE., spin="BETA")
2172 : CASE DEFAULT
2173 0 : CPABORT("Invalid spin")
2174 : END SELECT
2175 : ELSE
2176 : CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2177 4 : dft_section, 4, 0, final_mos=.TRUE.)
2178 : END IF
2179 :
2180 44 : DO imo = 1, nmo
2181 32 : IF (isp == 1 .AND. explicit_a) THEN
2182 32 : IF (alist(1) == -1) THEN
2183 : do_mo = .TRUE.
2184 : ELSE
2185 32 : do_mo = .FALSE.
2186 128 : DO i = 1, SIZE(alist)
2187 128 : IF (imo == alist(i)) do_mo = .TRUE.
2188 : END DO
2189 : END IF
2190 0 : ELSE IF (isp == 2 .AND. explicit_b) THEN
2191 0 : IF (blist(1) == -1) THEN
2192 : do_mo = .TRUE.
2193 : ELSE
2194 0 : do_mo = .FALSE.
2195 0 : DO i = 1, SIZE(blist)
2196 0 : IF (imo == blist(i)) do_mo = .TRUE.
2197 : END DO
2198 : END IF
2199 : ELSE
2200 : do_mo = .TRUE.
2201 : END IF
2202 32 : IF (.NOT. do_mo) CYCLE
2203 : CALL calculate_wavefunction(mo_coeff, imo, wf_r, wf_g, atomic_kind_set, &
2204 12 : qs_kind_set, cell, dft_control, particle_set, pw_env)
2205 12 : IF (para_env%is_source()) THEN
2206 6 : WRITE (filename, '(A,A1,I4.4,A1,I1.1,A)') TRIM(filebody), "_", imo, "_", isp, ".cube"
2207 6 : CALL open_file(filename, unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE")
2208 6 : WRITE (title, *) "Active Orbital ", imo, " spin ", isp
2209 : ELSE
2210 6 : unit_nr = -1
2211 : END IF
2212 12 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=istride)
2213 16 : IF (para_env%is_source()) THEN
2214 26 : CALL close_file(unit_nr)
2215 : END IF
2216 : END DO
2217 : END DO
2218 :
2219 4 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2220 4 : CALL auxbas_pw_pool%give_back_pw(wf_g)
2221 :
2222 4 : END SUBROUTINE print_orbital_cubes
2223 :
2224 : ! **************************************************************************************************
2225 : !> \brief Writes a FCIDUMP file
2226 : !> \param active_space_env ...
2227 : !> \param as_input ...
2228 : !> \param restricted ...
2229 : !> \par History
2230 : !> 04.2016 created [JGH]
2231 : ! **************************************************************************************************
2232 72 : SUBROUTINE fcidump(active_space_env, as_input, restricted)
2233 :
2234 : TYPE(active_space_type), POINTER :: active_space_env
2235 : TYPE(section_vals_type), POINTER :: as_input
2236 : LOGICAL, INTENT(IN) :: restricted
2237 :
2238 : INTEGER :: i, i1, i2, i3, i4, isym, iw, m1, m2, &
2239 : nmo, norb, nspins
2240 : REAL(KIND=dp) :: checksum, esub
2241 72 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: fmat
2242 : TYPE(cp_logger_type), POINTER :: logger
2243 : TYPE(eri_fcidump_checksum) :: eri_checksum
2244 :
2245 72 : checksum = 0.0_dp
2246 :
2247 144 : logger => cp_get_default_logger()
2248 : iw = cp_print_key_unit_nr(logger, as_input, "FCIDUMP", &
2249 72 : extension=".fcidump", file_status="REPLACE", file_action="WRITE", file_form="FORMATTED")
2250 : !
2251 72 : nspins = active_space_env%nspins
2252 72 : norb = SIZE(active_space_env%active_orbitals, 1)
2253 72 : IF (nspins == 1 .OR. restricted) THEN
2254 : ! Closed shell or restricted open-shell
2255 : ASSOCIATE (ms2 => active_space_env%multiplicity, &
2256 : nelec => active_space_env%nelec_active)
2257 :
2258 60 : IF (iw > 0) THEN
2259 30 : WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2260 30 : isym = 1
2261 113 : WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2262 30 : isym = 0
2263 30 : WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2264 30 : IF (restricted) WRITE (iw, "(A,I1,A)") " UHF=", 0, ","
2265 30 : WRITE (iw, "(A)") " /"
2266 : END IF
2267 : !
2268 : ! Print integrals: ERI
2269 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2270 60 : eri_fcidump_print(iw, 1, 1), 1, 1)
2271 60 : CALL eri_checksum%set(1, 1)
2272 60 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2273 :
2274 : ! Print integrals: Fij
2275 : ! replicate Fock matrix
2276 60 : nmo = active_space_env%eri%norb
2277 240 : ALLOCATE (fmat(nmo, nmo))
2278 60 : CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2279 60 : IF (iw > 0) THEN
2280 30 : i3 = 0; i4 = 0
2281 113 : DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2282 83 : i1 = active_space_env%active_orbitals(m1, 1)
2283 289 : DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2284 176 : i2 = active_space_env%active_orbitals(m2, 1)
2285 176 : checksum = checksum + ABS(fmat(i1, i2))
2286 259 : WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2287 : END DO
2288 : END DO
2289 : END IF
2290 60 : DEALLOCATE (fmat)
2291 : ! Print energy
2292 60 : esub = active_space_env%energy_inactive
2293 60 : i1 = 0; i2 = 0; i3 = 0; i4 = 0
2294 60 : checksum = checksum + ABS(esub)
2295 120 : IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2296 : END ASSOCIATE
2297 :
2298 : ELSE
2299 : ASSOCIATE (ms2 => active_space_env%multiplicity, &
2300 : nelec => active_space_env%nelec_active)
2301 :
2302 12 : IF (iw > 0) THEN
2303 6 : WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2304 6 : isym = 1
2305 21 : WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2306 6 : isym = 0
2307 6 : WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2308 6 : WRITE (iw, "(A,I1,A)") " UHF=", 1, ","
2309 6 : WRITE (iw, "(A)") " /"
2310 : END IF
2311 : !
2312 : ! Print integrals: ERI
2313 : ! alpha-alpha
2314 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2315 12 : eri_fcidump_print(iw, 1, 1), 1, 1)
2316 12 : CALL eri_checksum%set(1, 1)
2317 12 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2318 : ! alpha-beta
2319 : CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, &
2320 12 : eri_fcidump_print(iw, 1, norb + 1), 1, 2)
2321 12 : CALL eri_checksum%set(1, norb + 1)
2322 12 : CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, eri_checksum, 1, 2)
2323 : ! beta-beta
2324 : CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, &
2325 12 : eri_fcidump_print(iw, norb + 1, norb + 1), 2, 2)
2326 12 : CALL eri_checksum%set(norb + 1, norb + 1)
2327 12 : CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, eri_checksum, 2, 2)
2328 : ! Print integrals: Fij
2329 : ! alpha
2330 12 : nmo = active_space_env%eri%norb
2331 48 : ALLOCATE (fmat(nmo, nmo))
2332 12 : CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2333 12 : IF (iw > 0) THEN
2334 6 : i3 = 0; i4 = 0
2335 21 : DO m1 = 1, norb
2336 15 : i1 = active_space_env%active_orbitals(m1, 1)
2337 48 : DO m2 = m1, norb
2338 27 : i2 = active_space_env%active_orbitals(m2, 1)
2339 27 : checksum = checksum + ABS(fmat(i1, i2))
2340 42 : WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2341 : END DO
2342 : END DO
2343 : END IF
2344 12 : DEALLOCATE (fmat)
2345 : ! beta
2346 48 : ALLOCATE (fmat(nmo, nmo))
2347 12 : CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(2), fmat)
2348 12 : IF (iw > 0) THEN
2349 6 : i3 = 0; i4 = 0
2350 21 : DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2351 15 : i1 = active_space_env%active_orbitals(m1, 2)
2352 48 : DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2353 27 : i2 = active_space_env%active_orbitals(m2, 2)
2354 27 : checksum = checksum + ABS(fmat(i1, i2))
2355 42 : WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1 + norb, m2 + norb, i3, i4
2356 : END DO
2357 : END DO
2358 : END IF
2359 12 : DEALLOCATE (fmat)
2360 : ! Print energy
2361 12 : esub = active_space_env%energy_inactive
2362 12 : i1 = 0; i2 = 0; i3 = 0; i4 = 0
2363 12 : checksum = checksum + ABS(esub)
2364 24 : IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2365 : END ASSOCIATE
2366 : END IF
2367 : !
2368 72 : CALL cp_print_key_finished_output(iw, logger, as_input, "FCIDUMP")
2369 :
2370 : !>>
2371 72 : iw = cp_logger_get_default_io_unit(logger)
2372 72 : IF (iw > 0) WRITE (iw, '(T4,A,T66,F12.8)') "FCIDUMP| Checksum:", eri_checksum%checksum + checksum
2373 : !<<
2374 :
2375 144 : END SUBROUTINE fcidump
2376 :
2377 : ! **************************************************************************************************
2378 : !> \brief replicate and symmetrize a matrix
2379 : !> \param norb the number of orbitals
2380 : !> \param distributed_matrix ...
2381 : !> \param replicated_matrix ...
2382 : ! **************************************************************************************************
2383 256 : SUBROUTINE replicate_and_symmetrize_matrix(norb, distributed_matrix, replicated_matrix)
2384 : INTEGER, INTENT(IN) :: norb
2385 : TYPE(cp_fm_type), INTENT(IN) :: distributed_matrix
2386 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: replicated_matrix
2387 :
2388 : INTEGER :: i1, i2
2389 : REAL(dp) :: mval
2390 :
2391 4672 : replicated_matrix(:, :) = 0.0_dp
2392 1116 : DO i1 = 1, norb
2393 3324 : DO i2 = i1, norb
2394 2208 : CALL cp_fm_get_element(distributed_matrix, i1, i2, mval)
2395 2208 : replicated_matrix(i1, i2) = mval
2396 3068 : replicated_matrix(i2, i1) = mval
2397 : END DO
2398 : END DO
2399 256 : END SUBROUTINE replicate_and_symmetrize_matrix
2400 :
2401 : ! **************************************************************************************************
2402 : !> \brief Calculates active space Fock matrix and inactive energy
2403 : !> \param active_space_env ...
2404 : !> \param restricted ...
2405 : !> \par History
2406 : !> 06.2016 created [JGH]
2407 : ! **************************************************************************************************
2408 72 : SUBROUTINE subspace_fock_matrix(active_space_env, restricted)
2409 :
2410 : TYPE(active_space_type), POINTER :: active_space_env
2411 : LOGICAL, INTENT(IN) :: restricted
2412 :
2413 : INTEGER :: i1, i2, is, norb, nspins
2414 : REAL(KIND=dp) :: eeri, eref, esub, mval
2415 72 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ks_a_mat, ks_a_ref, ks_b_mat, ks_b_ref, &
2416 72 : ks_mat, ks_ref, p_a_mat, p_b_mat, p_mat
2417 : TYPE(cp_fm_type), POINTER :: matrix, mo_coef
2418 : TYPE(dbcsr_csr_type), POINTER :: eri, eri_aa, eri_ab, eri_bb
2419 :
2420 72 : eref = active_space_env%energy_ref
2421 72 : nspins = active_space_env%nspins
2422 :
2423 72 : IF (nspins == 1) THEN
2424 58 : CALL get_mo_set(active_space_env%mos_active(1), nmo=norb, mo_coeff=mo_coef)
2425 : !
2426 : ! Loop over ERI, calculate subspace HF energy and Fock matrix
2427 : !
2428 : ! replicate KS, Core, and P matrices
2429 580 : ALLOCATE (ks_mat(norb, norb), ks_ref(norb, norb), p_mat(norb, norb))
2430 982 : ks_ref = 0.0_dp
2431 :
2432 : ! ks_mat contains the KS/Fock matrix (of full density) projected onto the AS MO subspace (f_ref in eq. 19)
2433 58 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_mat)
2434 58 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_mat)
2435 :
2436 : ! compute ks_ref = V_H[rho^A] + V_HFX[rho^A]
2437 58 : eri => active_space_env%eri%eri(1)%csr_mat
2438 : CALL build_subspace_fock_matrix(active_space_env%active_orbitals, eri, p_mat, ks_ref, &
2439 58 : active_space_env%eri%comm_exchange)
2440 :
2441 : ! compute eeri = E_H[rho^A] + E_HFX[rho^A] as
2442 : ! eeri = 1/2 * (SUM_pq (V_H[rho^A] + V_HFX[rho^A])_pq * D^A_pq)
2443 982 : eeri = 0.5_dp*SUM(ks_ref*p_mat)
2444 :
2445 : ! now calculate the inactive energy acoording to eq. 19, that is
2446 : ! esub = E^I = E_ref - f_ref .* D^A + E_H[rho^A] + E_HFX[rho^A]
2447 : ! where f^ref = ks_mat, which is the KS/Fock matrix in MO basis, transformed previously
2448 : ! and is equal to ks_mat = h^0 + V_core + V_H[rho] + V_HFX[rho]
2449 982 : esub = eref - SUM(ks_mat(1:norb, 1:norb)*p_mat(1:norb, 1:norb)) + eeri
2450 :
2451 : ! reuse ks_mat to store f^I = f^ref - (V_H[rho^A] + V_HFX[rho^A]) according to eq. 20
2452 982 : ks_mat(1:norb, 1:norb) = ks_mat(1:norb, 1:norb) - ks_ref(1:norb, 1:norb)
2453 : ! this is now the embedding potential for the AS calculation!
2454 :
2455 58 : active_space_env%energy_inactive = esub
2456 :
2457 58 : CALL cp_fm_release(active_space_env%fock_sub)
2458 232 : ALLOCATE (active_space_env%fock_sub(nspins))
2459 116 : DO is = 1, nspins
2460 58 : matrix => active_space_env%ks_sub(is)
2461 : CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2462 116 : name="Active Fock operator")
2463 : END DO
2464 58 : matrix => active_space_env%fock_sub(1)
2465 300 : DO i1 = 1, norb
2466 982 : DO i2 = 1, norb
2467 740 : mval = ks_mat(i1, i2)
2468 924 : CALL cp_fm_set_element(matrix, i1, i2, mval)
2469 : END DO
2470 : END DO
2471 : ELSE
2472 :
2473 14 : CALL get_mo_set(active_space_env%mos_active(1), nmo=norb)
2474 : !
2475 : ! Loop over ERI, calculate subspace HF energy and Fock matrix
2476 : !
2477 : ! replicate KS, Core, and P matrices
2478 : ALLOCATE (ks_a_mat(norb, norb), ks_b_mat(norb, norb), &
2479 : & ks_a_ref(norb, norb), ks_b_ref(norb, norb), &
2480 266 : & p_a_mat(norb, norb), p_b_mat(norb, norb))
2481 580 : ks_a_ref(:, :) = 0.0_dp; ks_b_ref(:, :) = 0.0_dp
2482 :
2483 14 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_a_mat)
2484 14 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(2), p_b_mat)
2485 14 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_a_mat)
2486 14 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(2), ks_b_mat)
2487 : !
2488 : !
2489 14 : IF (restricted) THEN
2490 : ! In the restricted case, we use the same ERIs for each spin channel
2491 2 : eri_aa => active_space_env%eri%eri(1)%csr_mat
2492 : CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_aa, p_a_mat, p_b_mat, ks_a_ref, &
2493 2 : tr_mixed_eri=.FALSE., comm_exchange=active_space_env%eri%comm_exchange)
2494 : CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_aa, p_b_mat, p_a_mat, ks_b_ref, &
2495 2 : tr_mixed_eri=.TRUE., comm_exchange=active_space_env%eri%comm_exchange)
2496 : ELSE
2497 12 : eri_aa => active_space_env%eri%eri(1)%csr_mat
2498 12 : eri_ab => active_space_env%eri%eri(2)%csr_mat
2499 12 : eri_bb => active_space_env%eri%eri(3)%csr_mat
2500 : CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, &
2501 12 : tr_mixed_eri=.FALSE., comm_exchange=active_space_env%eri%comm_exchange)
2502 : CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_bb, eri_ab, p_b_mat, p_a_mat, ks_b_ref, &
2503 12 : tr_mixed_eri=.TRUE., comm_exchange=active_space_env%eri%comm_exchange)
2504 : END IF
2505 : !
2506 : ! calculate energy
2507 14 : eeri = 0.0_dp
2508 580 : eeri = 0.5_dp*(SUM(ks_a_ref*p_a_mat) + SUM(ks_b_ref*p_b_mat))
2509 580 : esub = eref - SUM(ks_a_mat*p_a_mat) - SUM(ks_b_mat*p_b_mat) + eeri
2510 290 : ks_a_mat(:, :) = ks_a_mat(:, :) - ks_a_ref(:, :)
2511 290 : ks_b_mat(:, :) = ks_b_mat(:, :) - ks_b_ref(:, :)
2512 : !
2513 14 : active_space_env%energy_inactive = esub
2514 : !
2515 14 : CALL cp_fm_release(active_space_env%fock_sub)
2516 70 : ALLOCATE (active_space_env%fock_sub(nspins))
2517 42 : DO is = 1, nspins
2518 28 : matrix => active_space_env%ks_sub(is)
2519 : CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2520 42 : name="Active Fock operator")
2521 : END DO
2522 :
2523 14 : matrix => active_space_env%fock_sub(1)
2524 66 : DO i1 = 1, norb
2525 290 : DO i2 = 1, norb
2526 224 : mval = ks_a_mat(i1, i2)
2527 276 : CALL cp_fm_set_element(matrix, i1, i2, mval)
2528 : END DO
2529 : END DO
2530 14 : matrix => active_space_env%fock_sub(2)
2531 80 : DO i1 = 1, norb
2532 290 : DO i2 = 1, norb
2533 224 : mval = ks_b_mat(i1, i2)
2534 276 : CALL cp_fm_set_element(matrix, i1, i2, mval)
2535 : END DO
2536 : END DO
2537 :
2538 : END IF
2539 :
2540 72 : END SUBROUTINE subspace_fock_matrix
2541 :
2542 : ! **************************************************************************************************
2543 : !> \brief build subspace fockian
2544 : !> \param active_orbitals the active orbital indices
2545 : !> \param eri two electon integrals in MO
2546 : !> \param p_mat density matrix
2547 : !> \param ks_ref fockian matrix
2548 : !> \param comm_exchange ...
2549 : ! **************************************************************************************************
2550 58 : SUBROUTINE build_subspace_fock_matrix(active_orbitals, eri, p_mat, ks_ref, comm_exchange)
2551 : INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2552 : TYPE(dbcsr_csr_type), INTENT(IN) :: eri
2553 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_mat
2554 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_ref
2555 : TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2556 :
2557 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_subspace_fock_matrix'
2558 :
2559 : INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2560 : i34l, i4, irptr, m1, m2, nindex, &
2561 : nmo_total, norb
2562 : REAL(dp) :: erint
2563 : TYPE(mp_comm_type) :: mp_group
2564 :
2565 58 : CALL timeset(routineN, handle)
2566 :
2567 : ! Nothing to do
2568 58 : norb = SIZE(active_orbitals, 1)
2569 58 : nmo_total = SIZE(p_mat, 1)
2570 58 : nindex = (nmo_total*(nmo_total + 1))/2
2571 58 : CALL mp_group%set_handle(eri%mp_group%get_handle())
2572 220 : DO m1 = 1, norb
2573 162 : i1 = active_orbitals(m1, 1)
2574 566 : DO m2 = m1, norb
2575 346 : i2 = active_orbitals(m2, 1)
2576 346 : i12 = csr_idx_to_combined(i1, i2, nmo_total)
2577 508 : IF (MOD(i12 - 1, comm_exchange%num_pe) == comm_exchange%mepos) THEN
2578 337 : i12l = (i12 - 1)/comm_exchange%num_pe + 1
2579 337 : irptr = eri%rowptr_local(i12l) - 1
2580 1111 : DO i34l = 1, eri%nzerow_local(i12l)
2581 774 : i34 = eri%colind_local(irptr + i34l)
2582 774 : CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2583 774 : erint = eri%nzval_local%r_dp(irptr + i34l)
2584 : ! Coulomb
2585 774 : ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2586 774 : IF (i3 /= i4) THEN
2587 442 : ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2588 : END IF
2589 774 : IF (i12 /= i34) THEN
2590 601 : ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2591 601 : IF (i1 /= i2) THEN
2592 411 : ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2593 : END IF
2594 : END IF
2595 : ! Exchange
2596 774 : erint = -0.5_dp*erint
2597 774 : ks_ref(i1, i3) = ks_ref(i1, i3) + erint*p_mat(i2, i4)
2598 774 : IF (i1 /= i2) THEN
2599 503 : ks_ref(i2, i3) = ks_ref(i2, i3) + erint*p_mat(i1, i4)
2600 : END IF
2601 774 : IF (i3 /= i4) THEN
2602 442 : ks_ref(i1, i4) = ks_ref(i1, i4) + erint*p_mat(i2, i3)
2603 : END IF
2604 1885 : IF (i1 /= i2 .AND. i3 /= i4) THEN
2605 344 : ks_ref(i2, i4) = ks_ref(i2, i4) + erint*p_mat(i1, i3)
2606 : END IF
2607 : END DO
2608 : END IF
2609 : END DO
2610 : END DO
2611 : !
2612 220 : DO m1 = 1, norb
2613 162 : i1 = active_orbitals(m1, 1)
2614 566 : DO m2 = m1, norb
2615 346 : i2 = active_orbitals(m2, 1)
2616 508 : ks_ref(i2, i1) = ks_ref(i1, i2)
2617 : END DO
2618 : END DO
2619 1906 : CALL mp_group%sum(ks_ref)
2620 :
2621 58 : CALL timestop(handle)
2622 :
2623 58 : END SUBROUTINE build_subspace_fock_matrix
2624 :
2625 : ! **************************************************************************************************
2626 : !> \brief build subspace fockian for unrestricted spins
2627 : !> \param active_orbitals the active orbital indices
2628 : !> \param eri_aa two electon integrals in MO with parallel spins
2629 : !> \param eri_ab two electon integrals in MO with anti-parallel spins
2630 : !> \param p_a_mat density matrix for up-spin
2631 : !> \param p_b_mat density matrix for down-spin
2632 : !> \param ks_a_ref fockian matrix for up-spin
2633 : !> \param tr_mixed_eri boolean to indicate Coulomb interaction alignment
2634 : !> \param comm_exchange ...
2635 : ! **************************************************************************************************
2636 28 : SUBROUTINE build_subspace_spin_fock_matrix(active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, tr_mixed_eri, &
2637 : comm_exchange)
2638 : INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2639 : TYPE(dbcsr_csr_type), INTENT(IN) :: eri_aa, eri_ab
2640 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_a_mat, p_b_mat
2641 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_a_ref
2642 : LOGICAL, INTENT(IN) :: tr_mixed_eri
2643 : TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2644 :
2645 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_subspace_spin_fock_matrix'
2646 :
2647 : INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2648 : i34l, i4, irptr, m1, m2, nindex, &
2649 : nmo_total, norb, spin1, spin2
2650 : REAL(dp) :: erint
2651 : TYPE(mp_comm_type) :: mp_group
2652 :
2653 28 : CALL timeset(routineN, handle)
2654 :
2655 28 : norb = SIZE(active_orbitals, 1)
2656 28 : nmo_total = SIZE(p_a_mat, 1)
2657 28 : nindex = (nmo_total*(nmo_total + 1))/2
2658 28 : IF (tr_mixed_eri) THEN
2659 : spin1 = 2
2660 28 : spin2 = 1
2661 : ELSE
2662 14 : spin1 = 1
2663 14 : spin2 = 2
2664 : END IF
2665 96 : DO m1 = 1, norb
2666 68 : i1 = active_orbitals(m1, spin1)
2667 216 : DO m2 = m1, norb
2668 120 : i2 = active_orbitals(m2, spin1)
2669 120 : i12 = csr_idx_to_combined(i1, i2, nmo_total)
2670 188 : IF (MOD(i12 - 1, comm_exchange%num_pe) == comm_exchange%mepos) THEN
2671 120 : i12l = (i12 - 1)/comm_exchange%num_pe + 1
2672 120 : irptr = eri_aa%rowptr_local(i12l) - 1
2673 281 : DO i34l = 1, eri_aa%nzerow_local(i12l)
2674 161 : i34 = eri_aa%colind_local(irptr + i34l)
2675 161 : CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2676 161 : erint = eri_aa%nzval_local%r_dp(irptr + i34l)
2677 : ! Coulomb
2678 : !F_ij += (ij|kl)*d_kl
2679 161 : ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_a_mat(i3, i4)
2680 161 : IF (i12 /= i34) THEN
2681 : !F_kl += (ij|kl)*d_ij
2682 101 : ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_a_mat(i1, i2)
2683 : END IF
2684 : ! Exchange
2685 161 : erint = -1.0_dp*erint
2686 : !F_ik -= (ij|kl)*d_jl
2687 161 : ks_a_ref(i1, i3) = ks_a_ref(i1, i3) + erint*p_a_mat(i2, i4)
2688 161 : IF (i1 /= i2) THEN
2689 : !F_jk -= (ij|kl)*d_il
2690 75 : ks_a_ref(i2, i3) = ks_a_ref(i2, i3) + erint*p_a_mat(i1, i4)
2691 : END IF
2692 161 : IF (i3 /= i4) THEN
2693 : !F_il -= (ij|kl)*d_jk
2694 70 : ks_a_ref(i1, i4) = ks_a_ref(i1, i4) + erint*p_a_mat(i2, i3)
2695 : END IF
2696 442 : IF (i1 /= i2 .AND. i3 /= i4) THEN
2697 : !F_jl -= (ij|kl)*d_ik
2698 44 : ks_a_ref(i2, i4) = ks_a_ref(i2, i4) + erint*p_a_mat(i1, i3)
2699 : END IF
2700 : END DO
2701 : END IF
2702 : END DO
2703 : END DO
2704 : !
2705 :
2706 96 : DO m1 = 1, norb
2707 68 : i1 = active_orbitals(m1, 1)
2708 216 : DO m2 = m1, norb
2709 120 : i2 = active_orbitals(m2, 1)
2710 120 : i12 = csr_idx_to_combined(i1, i2, nmo_total)
2711 188 : IF (MOD(i12 - 1, comm_exchange%num_pe) == comm_exchange%mepos) THEN
2712 120 : i12l = (i12 - 1)/comm_exchange%num_pe + 1
2713 120 : irptr = eri_ab%rowptr_local(i12l) - 1
2714 372 : DO i34l = 1, eri_ab%nzerow_local(i12l)
2715 252 : i34 = eri_ab%colind_local(irptr + i34l)
2716 252 : CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2717 252 : erint = eri_ab%nzval_local%r_dp(irptr + i34l)
2718 : ! Coulomb
2719 372 : IF (tr_mixed_eri) THEN
2720 : !F_kl += (kl beta|ij alpha )*d_alpha_ij
2721 126 : ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_b_mat(i1, i2)
2722 : ELSE
2723 : !F_ij += (ij alpha|kl beta )*d_beta_kl
2724 126 : ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_b_mat(i3, i4)
2725 : END IF
2726 : END DO
2727 : END IF
2728 : END DO
2729 : END DO
2730 : !
2731 96 : DO m1 = 1, norb
2732 68 : i1 = active_orbitals(m1, spin1)
2733 216 : DO m2 = m1, norb
2734 120 : i2 = active_orbitals(m2, spin1)
2735 188 : ks_a_ref(i2, i1) = ks_a_ref(i1, i2)
2736 : END DO
2737 : END DO
2738 28 : CALL mp_group%set_handle(eri_aa%mp_group%get_handle())
2739 1132 : CALL mp_group%sum(ks_a_ref)
2740 :
2741 28 : CALL timestop(handle)
2742 :
2743 28 : END SUBROUTINE build_subspace_spin_fock_matrix
2744 :
2745 : ! **************************************************************************************************
2746 : !> \brief Creates a local basis
2747 : !> \param pro_basis_set ...
2748 : !> \param zval ...
2749 : !> \param ishell ...
2750 : !> \param nshell ...
2751 : !> \param lnam ...
2752 : !> \par History
2753 : !> 05.2016 created [JGH]
2754 : ! **************************************************************************************************
2755 0 : SUBROUTINE create_pro_basis(pro_basis_set, zval, ishell, nshell, lnam)
2756 : TYPE(gto_basis_set_type), POINTER :: pro_basis_set
2757 : INTEGER, INTENT(IN) :: zval, ishell
2758 : INTEGER, DIMENSION(:), INTENT(IN) :: nshell
2759 : CHARACTER(len=*), DIMENSION(:), INTENT(IN) :: lnam
2760 :
2761 0 : CHARACTER(len=6), DIMENSION(:), POINTER :: sym
2762 : INTEGER :: i, l, nj
2763 : INTEGER, DIMENSION(4, 7) :: ne
2764 0 : INTEGER, DIMENSION(:), POINTER :: lq, nq
2765 0 : REAL(KIND=dp), DIMENSION(:), POINTER :: zet
2766 : TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2767 :
2768 0 : CPASSERT(.NOT. ASSOCIATED(pro_basis_set))
2769 0 : NULLIFY (sto_basis_set)
2770 :
2771 : ! electronic configuration
2772 0 : ne = 0
2773 0 : DO l = 1, 4 !lq(1)+1
2774 0 : nj = 2*(l - 1) + 1
2775 0 : DO i = l, 7 ! nq(1)
2776 0 : ne(l, i) = ptable(zval)%e_conv(l - 1) - 2*nj*(i - l)
2777 0 : ne(l, i) = MAX(ne(l, i), 0)
2778 0 : ne(l, i) = MIN(ne(l, i), 2*nj)
2779 : END DO
2780 : END DO
2781 0 : ALLOCATE (nq(ishell), lq(ishell), zet(ishell), sym(ishell))
2782 0 : DO i = 1, ishell
2783 0 : nq(i) = nshell(i)
2784 0 : SELECT CASE (lnam(i))
2785 : CASE ('S', 's')
2786 0 : lq(i) = 0
2787 : CASE ('P', 'p')
2788 0 : lq(i) = 1
2789 : CASE ('D', 'd')
2790 0 : lq(i) = 2
2791 : CASE ('F', 'f')
2792 0 : lq(i) = 3
2793 : CASE DEFAULT
2794 0 : CPABORT("Wrong l QN")
2795 : END SELECT
2796 0 : sym(i) = lnam(i)
2797 0 : zet(i) = srules(zval, ne, nq(1), lq(1))
2798 : END DO
2799 0 : CALL allocate_sto_basis_set(sto_basis_set)
2800 0 : CALL set_sto_basis_set(sto_basis_set, nshell=1, nq=nq, lq=lq, zet=zet, symbol=sym)
2801 0 : CALL create_gto_from_sto_basis(sto_basis_set, pro_basis_set, 6)
2802 0 : pro_basis_set%norm_type = 2
2803 0 : CALL init_orb_basis_set(pro_basis_set)
2804 0 : CALL deallocate_sto_basis_set(sto_basis_set)
2805 :
2806 0 : END SUBROUTINE create_pro_basis
2807 :
2808 : ! **************************************************************************************************
2809 : !> \brief Update the density matrix in AO basis with the active density contribution
2810 : !> \param active_space_env the active space environment
2811 : !> \param rho_ao the density matrix in AO basis
2812 : ! **************************************************************************************************
2813 0 : SUBROUTINE update_density_ao(active_space_env, rho_ao)
2814 : TYPE(active_space_type), POINTER :: active_space_env
2815 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2816 :
2817 : INTEGER :: ispin, nao, nmo, nspins
2818 : TYPE(cp_fm_type) :: R, U
2819 : TYPE(cp_fm_type), POINTER :: C_active, p_active_mo
2820 : TYPE(dbcsr_type), POINTER :: p_inactive_ao
2821 0 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2822 :
2823 : ! Transform the AS density matrix P_MO to the atomic orbital basis,
2824 : ! this is simply C * P_MO * C^T
2825 0 : nspins = active_space_env%nspins
2826 0 : mos_active => active_space_env%mos_active
2827 0 : DO ispin = 1, nspins
2828 : ! size of p_inactive_ao is (nao x nao)
2829 0 : p_inactive_ao => active_space_env%pmat_inactive(ispin)%matrix
2830 :
2831 : ! copy p_inactive_ao to rho_ao
2832 0 : CALL dbcsr_copy(rho_ao(ispin)%matrix, p_inactive_ao)
2833 :
2834 : ! size of p_active_mo is (nmo x nmo)
2835 0 : p_active_mo => active_space_env%p_active(ispin)
2836 :
2837 : ! calculate R = p_mo
2838 0 : CALL cp_fm_create(R, p_active_mo%matrix_struct)
2839 0 : CALL cp_fm_to_fm(p_active_mo, R)
2840 :
2841 : ! calculate U = C * p_mo
2842 0 : CALL get_mo_set(mos_active(ispin), mo_coeff=C_active, nao=nao, nmo=nmo)
2843 0 : CALL cp_fm_create(U, C_active%matrix_struct)
2844 0 : CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, C_active, R, 0.0_dp, U)
2845 :
2846 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(ispin)%matrix, &
2847 0 : matrix_v=U, matrix_g=C_active, ncol=nmo, alpha=1.0_dp)
2848 :
2849 0 : CALL cp_fm_release(R)
2850 0 : CALL cp_fm_release(U)
2851 : END DO
2852 :
2853 0 : END SUBROUTINE update_density_ao
2854 :
2855 : ! **************************************************************************************************
2856 : !> \brief Print each value on the master node
2857 : !> \param this object reference
2858 : !> \param i i-index
2859 : !> \param j j-index
2860 : !> \param k k-index
2861 : !> \param l l-index
2862 : !> \param val value of the integral at (i,j,k.l)
2863 : !> \return always true to dump all integrals
2864 : ! **************************************************************************************************
2865 2102 : LOGICAL FUNCTION eri_fcidump_print_func(this, i, j, k, l, val) RESULT(cont)
2866 : CLASS(eri_fcidump_print), INTENT(inout) :: this
2867 : INTEGER, INTENT(in) :: i, j, k, l
2868 : REAL(KIND=dp), INTENT(in) :: val
2869 :
2870 : ! write to the actual file only on the master
2871 2102 : IF (this%unit_nr > 0) THEN
2872 1051 : WRITE (this%unit_nr, "(ES23.16,4I4)") val, i + this%bra_start - 1, j + this%bra_start - 1, &
2873 2102 : & k + this%ket_start - 1, l + this%ket_start - 1
2874 : END IF
2875 :
2876 2102 : cont = .TRUE.
2877 2102 : END FUNCTION eri_fcidump_print_func
2878 :
2879 : ! **************************************************************************************************
2880 : !> \brief checksum each value on the master node
2881 : !> \param this object reference
2882 : !> \param i i-index
2883 : !> \param j j-index
2884 : !> \param k k-index
2885 : !> \param l l-index
2886 : !> \param val value of the integral at (i,j,k.l)
2887 : !> \return always true to dump all integrals
2888 : ! **************************************************************************************************
2889 2102 : LOGICAL FUNCTION eri_fcidump_checksum_func(this, i, j, k, l, val) RESULT(cont)
2890 : CLASS(eri_fcidump_checksum), INTENT(inout) :: this
2891 : INTEGER, INTENT(in) :: i, j, k, l
2892 : REAL(KIND=dp), INTENT(in) :: val
2893 : MARK_USED(i)
2894 : MARK_USED(j)
2895 : MARK_USED(k)
2896 : MARK_USED(l)
2897 :
2898 2102 : this%checksum = this%checksum + ABS(val)
2899 :
2900 2102 : cont = .TRUE.
2901 2102 : END FUNCTION eri_fcidump_checksum_func
2902 :
2903 : ! **************************************************************************************************
2904 : !> \brief Update active space density matrix from a fortran array
2905 : !> \param p_act_mo density matrix in active space MO basis
2906 : !> \param active_space_env active space environment
2907 : !> \param ispin spin index
2908 : !> \author Vladimir Rybkin
2909 : ! **************************************************************************************************
2910 0 : SUBROUTINE update_active_density(p_act_mo, active_space_env, ispin)
2911 : REAL(KIND=dp), DIMENSION(:) :: p_act_mo
2912 : TYPE(active_space_type), POINTER :: active_space_env
2913 : INTEGER :: ispin
2914 :
2915 : INTEGER :: i1, i2, m1, m2, nmo_active
2916 : REAL(KIND=dp) :: alpha, pij_new, pij_old
2917 : TYPE(cp_fm_type), POINTER :: p_active
2918 :
2919 0 : p_active => active_space_env%p_active(ispin)
2920 0 : nmo_active = active_space_env%nmo_active
2921 0 : alpha = active_space_env%alpha
2922 :
2923 0 : DO i1 = 1, nmo_active
2924 0 : m1 = active_space_env%active_orbitals(i1, ispin)
2925 0 : DO i2 = 1, nmo_active
2926 0 : m2 = active_space_env%active_orbitals(i2, ispin)
2927 0 : CALL cp_fm_get_element(p_active, m1, m2, pij_old)
2928 0 : pij_new = p_act_mo(i2 + (i1 - 1)*nmo_active)
2929 0 : pij_new = alpha*pij_new + (1.0_dp - alpha)*pij_old
2930 0 : CALL cp_fm_set_element(p_active, m1, m2, pij_new)
2931 : END DO
2932 : END DO
2933 :
2934 0 : END SUBROUTINE update_active_density
2935 :
2936 : ! **************************************************************************************************
2937 : !> \brief Compute and print the AS rdm and the natural orbitals occupation numbers
2938 : !> \param active_space_env active space environment
2939 : !> \param iw output unit
2940 : !> \author Stefano Battaglia
2941 : ! **************************************************************************************************
2942 0 : SUBROUTINE print_pmat_noon(active_space_env, iw)
2943 : TYPE(active_space_type), POINTER :: active_space_env
2944 : INTEGER :: iw
2945 :
2946 : INTEGER :: i1, i2, ii, ispin, jm, m1, m2, &
2947 : nmo_active, nspins
2948 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: noon, pmat
2949 : TYPE(cp_fm_type), POINTER :: p_active
2950 :
2951 0 : nspins = active_space_env%nspins
2952 0 : nmo_active = active_space_env%nmo_active
2953 :
2954 0 : ALLOCATE (noon(nmo_active, nspins))
2955 0 : ALLOCATE (pmat(nmo_active, nmo_active))
2956 :
2957 0 : DO ispin = 1, nspins
2958 0 : p_active => active_space_env%p_active(ispin)
2959 0 : noon(:, ispin) = 0.0_dp
2960 0 : pmat = 0.0_dp
2961 :
2962 0 : DO i1 = 1, nmo_active
2963 0 : m1 = active_space_env%active_orbitals(i1, ispin)
2964 0 : DO i2 = 1, nmo_active
2965 0 : m2 = active_space_env%active_orbitals(i2, ispin)
2966 0 : CALL cp_fm_get_element(p_active, m1, m2, pmat(i1, i2))
2967 : END DO
2968 : END DO
2969 :
2970 0 : IF (iw > 0) THEN
2971 0 : WRITE (iw, '(/,T3,A,I2,A)') "Active space density matrix for spin ", ispin
2972 0 : DO i1 = 1, nmo_active
2973 0 : DO ii = 1, nmo_active, 8
2974 0 : jm = MIN(7, nmo_active - ii)
2975 0 : WRITE (iw, '(T3,6(F9.4))') (pmat(i1, ii + i2), i2=0, jm)
2976 : END DO
2977 : END DO
2978 : END IF
2979 :
2980 : ! diagonalize the density matrix
2981 0 : CALL diamat_all(pmat, noon(:, ispin))
2982 :
2983 0 : IF (iw > 0) THEN
2984 0 : WRITE (iw, '(/,T3,A,I2,A)') "Natural orbitals occupation numbers for spin ", ispin
2985 0 : DO i1 = 1, nmo_active, 8
2986 0 : jm = MIN(7, nmo_active - i1)
2987 : ! noons are stored in ascending order, so reverse-print them
2988 0 : WRITE (iw, '(T3,6(F9.4))') (noon(nmo_active - i1 - i2 + 1, ispin), i2=0, jm)
2989 : END DO
2990 : END IF
2991 :
2992 : END DO
2993 :
2994 0 : DEALLOCATE (noon)
2995 0 : DEALLOCATE (pmat)
2996 :
2997 0 : END SUBROUTINE print_pmat_noon
2998 :
2999 : ! **************************************************************************************************
3000 : !> \brief ...
3001 : !> \param qs_env ...
3002 : !> \param active_space_env ...
3003 : !> \param as_input ...
3004 : ! **************************************************************************************************
3005 0 : SUBROUTINE rsdft_embedding(qs_env, active_space_env, as_input)
3006 : TYPE(qs_environment_type), POINTER :: qs_env
3007 : TYPE(active_space_type), POINTER :: active_space_env
3008 : TYPE(section_vals_type), POINTER :: as_input
3009 :
3010 : CHARACTER(len=*), PARAMETER :: routineN = 'rsdft_embedding'
3011 : INTEGER :: handle
3012 :
3013 : #ifdef __NO_SOCKETS
3014 : CALL timeset(routineN, handle)
3015 : CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
3016 : MARK_USED(qs_env)
3017 : MARK_USED(active_space_env)
3018 : MARK_USED(as_input)
3019 : #else
3020 :
3021 : INTEGER :: iw, client_fd, socket_fd, iter, max_iter
3022 : LOGICAL :: converged, do_scf_embedding, ionode
3023 : REAL(KIND=dp) :: delta_E, energy_corr, energy_new, &
3024 : energy_old, energy_scf, eps_iter, t1, t2
3025 : TYPE(cp_logger_type), POINTER :: logger
3026 0 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
3027 0 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
3028 : TYPE(mp_para_env_type), POINTER :: para_env
3029 : TYPE(qs_energy_type), POINTER :: energy
3030 : TYPE(qs_ks_env_type), POINTER :: ks_env
3031 : TYPE(qs_rho_type), POINTER :: rho
3032 : TYPE(dft_control_type), POINTER :: dft_control
3033 :
3034 0 : CALL timeset(routineN, handle)
3035 :
3036 0 : t1 = m_walltime()
3037 :
3038 0 : logger => cp_get_default_logger()
3039 0 : iw = cp_logger_get_default_io_unit(logger)
3040 :
3041 0 : CALL get_qs_env(qs_env, para_env=para_env, dft_control=dft_control)
3042 0 : ionode = para_env%is_source()
3043 :
3044 : ! get info from the input
3045 0 : CALL section_vals_val_get(as_input, "SCF_EMBEDDING", l_val=do_scf_embedding)
3046 0 : active_space_env%do_scf_embedding = do_scf_embedding
3047 0 : CALL section_vals_val_get(as_input, "MAX_ITER", i_val=max_iter)
3048 0 : IF (max_iter < 0) CPABORT("Specify a non-negative number of max iterations.")
3049 0 : CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
3050 0 : IF (eps_iter < 0.0) CPABORT("Specify a non-negative convergence threshold.")
3051 :
3052 : ! create the socket and wait for the client to connect
3053 0 : CALL initialize_socket(socket_fd, client_fd, as_input, ionode)
3054 0 : CALL para_env%sync()
3055 :
3056 : ! send two-electron integrals to the client
3057 0 : CALL send_eri_to_client(client_fd, active_space_env, para_env)
3058 :
3059 : ! get pointer to density in ao basis
3060 0 : CALL get_qs_env(qs_env, rho=rho, energy=energy, ks_env=ks_env)
3061 0 : CALL qs_rho_get(rho, rho_ao=rho_ao)
3062 :
3063 0 : IF (iw > 0) THEN
3064 : WRITE (UNIT=iw, FMT="(/,T2,A,/)") &
3065 0 : "RANGE-SEPARATED DFT EMBEDDING SELF-CONSISTENT OPTIMIZATION"
3066 :
3067 0 : WRITE (iw, '(T3,A,T68,I12)') "Max. iterations", max_iter
3068 0 : WRITE (iw, '(T3,A,T68,E12.4)') "Conv. threshold", eps_iter
3069 0 : WRITE (iw, '(T3,A,T66,F14.2)') "Density damping", active_space_env%alpha
3070 :
3071 : WRITE (UNIT=iw, FMT="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
3072 0 : "Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", REPEAT("-", 78)
3073 : END IF
3074 : ! CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
3075 :
3076 0 : iter = 0
3077 0 : converged = .FALSE.
3078 : ! store the scf energy
3079 0 : energy_scf = active_space_env%energy_ref
3080 0 : energy_new = energy_scf
3081 0 : mos_active => active_space_env%mos_active
3082 : ! CALL set_qs_env(qs_env, active_space=active_space_env)
3083 :
3084 : ! start the self-consistent embedding loop
3085 0 : DO WHILE (iter < max_iter)
3086 0 : iter = iter + 1
3087 :
3088 : ! send V_emb and E_ina to the active space solver and update
3089 : ! the active space environment with the new active energy and density
3090 0 : CALL send_fock_to_client(client_fd, active_space_env, para_env)
3091 :
3092 : ! update energies
3093 0 : energy_old = energy_new
3094 0 : energy_new = active_space_env%energy_total
3095 0 : energy_corr = energy_new - energy_scf
3096 0 : delta_E = energy_new - energy_old
3097 :
3098 : ! get timer
3099 0 : t2 = t1
3100 0 : t1 = m_walltime()
3101 : ! print out progress
3102 0 : IF ((iw > 0)) THEN
3103 : WRITE (UNIT=iw, &
3104 : FMT="(T3,I4,T11,A,T19,F6.1,T28,F18.10,T49,F18.10,T70,ES11.2)") &
3105 0 : iter, 'P_Mix', t1 - t2, energy_corr, energy_new, delta_E
3106 0 : CALL m_flush(iw)
3107 : END IF
3108 :
3109 : ! update total density in AO basis with the AS contribution
3110 0 : CALL update_density_ao(active_space_env, rho_ao) ! rho_ao is updated
3111 :
3112 : ! calculate F_ks in AO basis (which contains Vxc) with the new density
3113 0 : CALL qs_rho_update_rho(rho, qs_env=qs_env) ! updates rho_r and rho_g using rho_ao
3114 0 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) ! set flags about the change
3115 : ! Re-evaluate the traces between the density matrix and the core Hamiltonians
3116 0 : CALL evaluate_core_matrix_traces(qs_env)
3117 : ! the ks matrix will be rebuilt so this is fine now
3118 : ! CALL set_ks_env(qs_env%ks_env, potential_changed=.FALSE.)
3119 : CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.FALSE., &
3120 : just_energy=.FALSE., &
3121 0 : ext_xc_section=active_space_env%xc_section)
3122 :
3123 : ! update the reference energy
3124 0 : active_space_env%energy_ref = energy%total
3125 :
3126 : ! transform KS/Fock, Vxc and Hcore from AO to MO basis
3127 0 : CALL calculate_operators(mos_active, qs_env, active_space_env)
3128 :
3129 : ! calculate the new inactive energy and embedding potential
3130 0 : CALL subspace_fock_matrix(active_space_env, dft_control%roks)
3131 :
3132 : ! check if it is a one-shot correction
3133 0 : IF (.NOT. active_space_env%do_scf_embedding) THEN
3134 0 : IF (iw > 0) THEN
3135 : WRITE (UNIT=iw, FMT="(/,T3,A,I5,A)") &
3136 0 : "*** one-shot embedding correction finished ***"
3137 : END IF
3138 : converged = .TRUE.
3139 : EXIT
3140 : ! check for convergence
3141 0 : ELSEIF (ABS(delta_E) <= eps_iter) THEN
3142 0 : IF (iw > 0) THEN
3143 : WRITE (UNIT=iw, FMT="(/,T3,A,I5,A)") &
3144 0 : "*** rs-DFT embedding run converged in ", iter, " iteration(s) ***"
3145 : END IF
3146 : converged = .TRUE.
3147 : EXIT
3148 : END IF
3149 : END DO
3150 :
3151 : IF (.NOT. converged) THEN
3152 0 : IF (iw > 0) THEN
3153 : WRITE (UNIT=iw, FMT="(/,T3,A,I5,A)") &
3154 0 : "*** rs-DFT embedding did not converged after ", iter, " iteration(s) ***"
3155 : END IF
3156 : END IF
3157 :
3158 : ! update qs total energy to the final rs-DFT energy
3159 0 : energy%total = active_space_env%energy_total
3160 :
3161 : ! print final energy contributions
3162 0 : IF (iw > 0) THEN
3163 : WRITE (UNIT=iw, FMT="(/,T3,A)") &
3164 0 : "Final energy contributions:"
3165 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3166 0 : "Inactive energy:", active_space_env%energy_inactive
3167 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3168 0 : "Active energy:", active_space_env%energy_active
3169 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3170 0 : "Correlation energy:", energy_corr
3171 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3172 0 : "Total rs-DFT energy:", active_space_env%energy_total
3173 : END IF
3174 :
3175 : ! print the AS rdm and the natural orbital occupation numbers
3176 0 : CALL print_pmat_noon(active_space_env, iw)
3177 :
3178 0 : CALL finalize_socket(socket_fd, client_fd, as_input, ionode)
3179 0 : CALL para_env%sync()
3180 : #endif
3181 :
3182 0 : CALL timestop(handle)
3183 :
3184 0 : END SUBROUTINE rsdft_embedding
3185 :
3186 : #ifndef __NO_SOCKETS
3187 : ! **************************************************************************************************
3188 : !> \brief Creates the socket, spawns the client and connects to it
3189 : !> \param socket_fd the socket file descriptor
3190 : !> \param client_fd the client file descriptor
3191 : !> \param as_input active space inpute section
3192 : !> \param ionode logical flag indicating if the process is the master
3193 : ! **************************************************************************************************
3194 0 : SUBROUTINE initialize_socket(socket_fd, client_fd, as_input, ionode)
3195 : INTEGER, INTENT(OUT) :: socket_fd, client_fd
3196 : TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3197 : LOGICAL, INTENT(IN) :: ionode
3198 :
3199 : CHARACTER(len=*), PARAMETER :: routineN = 'initialize_socket'
3200 : INTEGER, PARAMETER :: backlog = 10
3201 :
3202 : CHARACTER(len=default_path_length) :: hostname
3203 : INTEGER :: handle, iw, port, protocol
3204 : LOGICAL :: inet
3205 : TYPE(cp_logger_type), POINTER :: logger
3206 :
3207 0 : CALL timeset(routineN, handle)
3208 :
3209 0 : logger => cp_get_default_logger()
3210 0 : iw = cp_logger_get_default_io_unit(logger)
3211 :
3212 : ! protocol == 0 for UNIX, protocol > 0 for INET
3213 0 : CALL section_vals_val_get(as_input, "SOCKET%INET", l_val=inet)
3214 0 : IF (inet) THEN
3215 0 : protocol = 1
3216 : ELSE
3217 0 : protocol = 0
3218 : END IF
3219 0 : CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3220 0 : CALL section_vals_val_get(as_input, "SOCKET%PORT", i_val=port)
3221 :
3222 0 : IF (ionode) THEN
3223 0 : CALL open_bind_socket(socket_fd, protocol, port, TRIM(hostname)//C_NULL_CHAR)
3224 0 : WRITE (iw, '(/,T2,A,A)') "@SERVER: Created socket with address ", TRIM(hostname)
3225 0 : CALL listen_socket(socket_fd, backlog)
3226 :
3227 : ! wait until a connetion request arrives
3228 0 : WRITE (iw, '(T2,A)') "@SERVER: Waiting for requests..."
3229 0 : CALL accept_socket(socket_fd, client_fd)
3230 0 : WRITE (iw, '(T2,A,I2)') "@SERVER: Accepted socket with fd ", client_fd
3231 : END IF
3232 :
3233 0 : CALL timestop(handle)
3234 :
3235 0 : END SUBROUTINE initialize_socket
3236 :
3237 : ! **************************************************************************************************
3238 : !> \brief Closes the connection to the socket and deletes the file
3239 : !> \param socket_fd the socket file descriptor
3240 : !> \param client_fd the client file descriptor
3241 : !> \param as_input active space inpute section
3242 : !> \param ionode logical flag indicating if the process is the master
3243 : ! **************************************************************************************************
3244 0 : SUBROUTINE finalize_socket(socket_fd, client_fd, as_input, ionode)
3245 : INTEGER, INTENT(IN) :: socket_fd, client_fd
3246 : TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3247 : LOGICAL, INTENT(IN) :: ionode
3248 :
3249 : CHARACTER(len=*), PARAMETER :: routineN = 'finalize_socket'
3250 : INTEGER, PARAMETER :: header_len = 12
3251 :
3252 : CHARACTER(len=default_path_length) :: hostname
3253 : INTEGER :: handle
3254 :
3255 0 : CALL timeset(routineN, handle)
3256 :
3257 0 : CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3258 :
3259 0 : IF (ionode) THEN
3260 : ! signal the client to quit
3261 0 : CALL writebuffer(client_fd, "QUIT ", header_len)
3262 : ! close the connection
3263 0 : CALL close_socket(client_fd)
3264 0 : CALL close_socket(socket_fd)
3265 :
3266 : ! delete the socket file
3267 0 : IF (file_exists(TRIM(hostname))) THEN
3268 0 : CALL remove_socket_file(TRIM(hostname)//C_NULL_CHAR)
3269 : END IF
3270 : END IF
3271 :
3272 0 : CALL timestop(handle)
3273 :
3274 0 : END SUBROUTINE finalize_socket
3275 :
3276 : ! **************************************************************************************************
3277 : !> \brief Sends the two-electron integrals to the client vie the socket
3278 : !> \param client_fd the client file descriptor
3279 : !> \param active_space_env active space environment
3280 : !> \param para_env parallel environment
3281 : ! **************************************************************************************************
3282 0 : SUBROUTINE send_eri_to_client(client_fd, active_space_env, para_env)
3283 : INTEGER, INTENT(IN) :: client_fd
3284 : TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3285 : TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3286 :
3287 : CHARACTER(len=*), PARAMETER :: routineN = 'send_eri_to_client'
3288 : INTEGER, PARAMETER :: header_len = 12
3289 :
3290 : CHARACTER(len=default_string_length) :: header
3291 : INTEGER :: handle, iw
3292 : LOGICAL :: ionode
3293 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eri_aa, eri_ab, eri_bb, s_ab
3294 : TYPE(cp_logger_type), POINTER :: logger
3295 :
3296 0 : CALL timeset(routineN, handle)
3297 :
3298 0 : logger => cp_get_default_logger()
3299 0 : iw = cp_logger_get_default_io_unit(logger)
3300 0 : ionode = para_env%is_source()
3301 :
3302 0 : ALLOCATE (eri_aa(active_space_env%nmo_active**4))
3303 0 : CALL eri_to_array(active_space_env%eri, eri_aa, active_space_env%active_orbitals, 1, 1)
3304 0 : IF (active_space_env%nspins == 2) THEN
3305 0 : ALLOCATE (eri_ab(active_space_env%nmo_active**4))
3306 0 : CALL eri_to_array(active_space_env%eri, eri_ab, active_space_env%active_orbitals, 1, 2)
3307 0 : ALLOCATE (eri_bb(active_space_env%nmo_active**4))
3308 0 : CALL eri_to_array(active_space_env%eri, eri_bb, active_space_env%active_orbitals, 2, 2)
3309 : ! get the overlap_ab matrix into Fortran array
3310 0 : ALLOCATE (s_ab(active_space_env%nmo_active**2))
3311 : ASSOCIATE (act_indices_a => active_space_env%active_orbitals(:, 1), &
3312 : act_indices_b => active_space_env%active_orbitals(:, 2))
3313 0 : CALL subspace_matrix_to_array(active_space_env%sab_sub(1), s_ab, act_indices_a, act_indices_b)
3314 : END ASSOCIATE
3315 : END IF
3316 :
3317 : ! ask the status of the client
3318 0 : IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3319 : DO
3320 0 : header = ""
3321 0 : CALL para_env%sync()
3322 0 : IF (ionode) THEN
3323 : ! IF (iw > 0) WRITE(iw, *) "@SERVER: Waiting for messages..."
3324 0 : CALL readbuffer(client_fd, header, header_len)
3325 : END IF
3326 0 : CALL para_env%bcast(header, para_env%source)
3327 :
3328 : ! IF (iw > 0) WRITE(iw, *) "@SERVER: Message from client: ", TRIM(header)
3329 :
3330 0 : IF (TRIM(header) == "READY") THEN
3331 : ! if the client is ready, send the data
3332 0 : CALL para_env%sync()
3333 0 : IF (ionode) THEN
3334 0 : CALL writebuffer(client_fd, "TWOBODY ", header_len)
3335 0 : CALL writebuffer(client_fd, active_space_env%nspins)
3336 0 : CALL writebuffer(client_fd, active_space_env%nmo_active)
3337 0 : CALL writebuffer(client_fd, active_space_env%nelec_active)
3338 0 : CALL writebuffer(client_fd, active_space_env%multiplicity)
3339 : ! send the alpha component
3340 0 : CALL writebuffer(client_fd, eri_aa, SIZE(eri_aa))
3341 : ! send the beta part for unrestricted calculations
3342 0 : IF (active_space_env%nspins == 2) THEN
3343 0 : CALL writebuffer(client_fd, eri_ab, SIZE(eri_ab))
3344 0 : CALL writebuffer(client_fd, eri_bb, SIZE(eri_bb))
3345 0 : CALL writebuffer(client_fd, s_ab, SIZE(s_ab))
3346 : END IF
3347 : END IF
3348 0 : ELSE IF (TRIM(header) == "RECEIVED") THEN
3349 : EXIT
3350 : END IF
3351 : END DO
3352 :
3353 0 : DEALLOCATE (eri_aa)
3354 0 : IF (active_space_env%nspins == 2) THEN
3355 0 : DEALLOCATE (eri_ab)
3356 0 : DEALLOCATE (eri_bb)
3357 0 : DEALLOCATE (s_ab)
3358 : END IF
3359 :
3360 0 : CALL para_env%sync()
3361 :
3362 0 : CALL timestop(handle)
3363 :
3364 0 : END SUBROUTINE send_eri_to_client
3365 :
3366 : ! **************************************************************************************************
3367 : !> \brief Sends the one-electron embedding potential and the inactive energy to the client
3368 : !> \param client_fd the client file descriptor
3369 : !> \param active_space_env active space environment
3370 : !> \param para_env parallel environment
3371 : ! **************************************************************************************************
3372 0 : SUBROUTINE send_fock_to_client(client_fd, active_space_env, para_env)
3373 : INTEGER, INTENT(IN) :: client_fd
3374 : TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3375 : TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3376 :
3377 : CHARACTER(len=*), PARAMETER :: routineN = 'send_fock_to_client'
3378 : INTEGER, PARAMETER :: header_len = 12
3379 :
3380 : CHARACTER(len=default_string_length) :: header
3381 : INTEGER :: handle, iw
3382 : LOGICAL :: debug, ionode
3383 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: fock_a, fock_b, p_act_mo_a, p_act_mo_b
3384 : TYPE(cp_logger_type), POINTER :: logger
3385 :
3386 0 : CALL timeset(routineN, handle)
3387 :
3388 : ! Set to .TRUE. to activate debug output
3389 0 : debug = .FALSE.
3390 :
3391 0 : logger => cp_get_default_logger()
3392 0 : iw = cp_logger_get_default_io_unit(logger)
3393 0 : ionode = para_env%is_source()
3394 :
3395 0 : ALLOCATE (p_act_mo_a(active_space_env%nmo_active**2))
3396 0 : ALLOCATE (fock_a(active_space_env%nmo_active**2))
3397 0 : IF (active_space_env%nspins == 2) THEN
3398 0 : ALLOCATE (p_act_mo_b(active_space_env%nmo_active**2))
3399 0 : ALLOCATE (fock_b(active_space_env%nmo_active**2))
3400 : END IF
3401 :
3402 : ! get the fock matrix into Fortran arrays
3403 : ASSOCIATE (act_indices => active_space_env%active_orbitals(:, 1))
3404 0 : CALL subspace_matrix_to_array(active_space_env%fock_sub(1), fock_a, act_indices, act_indices)
3405 : END ASSOCIATE
3406 :
3407 0 : IF (active_space_env%nspins == 2) THEN
3408 : ASSOCIATE (act_indices => active_space_env%active_orbitals(:, 2))
3409 0 : CALL subspace_matrix_to_array(active_space_env%fock_sub(2), fock_b, act_indices, act_indices)
3410 : END ASSOCIATE
3411 : END IF
3412 :
3413 : ! ask the status of the client
3414 0 : IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3415 : DO
3416 0 : header = ""
3417 :
3418 0 : CALL para_env%sync()
3419 0 : IF (ionode) THEN
3420 : IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Waiting for messages..."
3421 0 : CALL readbuffer(client_fd, header, header_len)
3422 : END IF
3423 0 : CALL para_env%bcast(header, para_env%source)
3424 :
3425 : IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Message from client: ", TRIM(header)
3426 :
3427 0 : IF (TRIM(header) == "READY") THEN
3428 : ! if the client is ready, send the data
3429 0 : CALL para_env%sync()
3430 0 : IF (ionode) THEN
3431 0 : CALL writebuffer(client_fd, "ONEBODY ", header_len)
3432 0 : CALL writebuffer(client_fd, active_space_env%energy_inactive)
3433 : ! send the alpha component
3434 0 : CALL writebuffer(client_fd, fock_a, SIZE(fock_a))
3435 : ! send the beta part for unrestricted calculations
3436 0 : IF (active_space_env%nspins == 2) THEN
3437 0 : CALL writebuffer(client_fd, fock_b, SIZE(fock_b))
3438 : END IF
3439 : END IF
3440 :
3441 0 : ELSE IF (TRIM(header) == "HAVEDATA") THEN
3442 : ! qiskit has data to transfer, let them know we want it and wait for it
3443 0 : CALL para_env%sync()
3444 0 : IF (ionode) THEN
3445 : IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Qiskit has data to transfer"
3446 0 : CALL writebuffer(client_fd, "GETDENSITY ", header_len)
3447 :
3448 : ! read the active energy and density
3449 0 : CALL readbuffer(client_fd, active_space_env%energy_active)
3450 0 : CALL readbuffer(client_fd, p_act_mo_a, SIZE(p_act_mo_a))
3451 0 : IF (active_space_env%nspins == 2) THEN
3452 0 : CALL readbuffer(client_fd, p_act_mo_b, SIZE(p_act_mo_b))
3453 : END IF
3454 : END IF
3455 :
3456 : ! broadcast the data to all processors
3457 0 : CALL para_env%bcast(active_space_env%energy_active, para_env%source)
3458 0 : CALL para_env%bcast(p_act_mo_a, para_env%source)
3459 0 : IF (active_space_env%nspins == 2) THEN
3460 0 : CALL para_env%bcast(p_act_mo_b, para_env%source)
3461 : END IF
3462 :
3463 : ! update total and reference energies in active space enviornment
3464 0 : active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3465 :
3466 : ! update the active density matrix in the active space environment
3467 0 : CALL update_active_density(p_act_mo_a, active_space_env, 1)
3468 0 : IF (active_space_env%nspins == 2) THEN
3469 0 : CALL update_active_density(p_act_mo_b, active_space_env, 2)
3470 : END IF
3471 :
3472 : ! the non-iterative part is done, we can continue
3473 : EXIT
3474 : END IF
3475 :
3476 : END DO
3477 :
3478 0 : DEALLOCATE (p_act_mo_a)
3479 0 : DEALLOCATE (fock_a)
3480 0 : IF (active_space_env%nspins == 2) THEN
3481 0 : DEALLOCATE (p_act_mo_b)
3482 0 : DEALLOCATE (fock_b)
3483 : END IF
3484 :
3485 0 : CALL para_env%sync()
3486 :
3487 0 : CALL timestop(handle)
3488 :
3489 0 : END SUBROUTINE send_fock_to_client
3490 : #endif
3491 :
3492 0 : END MODULE qs_active_space_methods
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