Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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
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 : get_irange_csr
127 : USE qs_active_space_utils, ONLY: eri_to_array, &
128 : subspace_matrix_to_array
129 : USE qs_collocate_density, ONLY: calculate_wavefunction
130 : USE qs_density_matrices, ONLY: calculate_density_matrix
131 : USE qs_energy_types, ONLY: qs_energy_type
132 : USE qs_environment_types, ONLY: get_qs_env, &
133 : qs_environment_type, &
134 : set_qs_env
135 : USE qs_integrate_potential, ONLY: integrate_v_rspace
136 : USE qs_kind_types, ONLY: qs_kind_type
137 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
138 : evaluate_core_matrix_traces
139 : USE qs_ks_types, ONLY: qs_ks_did_change, &
140 : qs_ks_env_type, set_ks_env
141 : USE qs_mo_io, ONLY: write_mo_set_to_output_unit
142 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
143 : USE qs_mo_types, ONLY: allocate_mo_set, &
144 : get_mo_set, &
145 : init_mo_set, &
146 : mo_set_type
147 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type, release_neighbor_list_sets
148 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
149 : USE qs_rho_methods, ONLY: qs_rho_update_rho
150 : USE qs_rho_types, ONLY: qs_rho_get, &
151 : qs_rho_type
152 : USE qs_subsys_types, ONLY: qs_subsys_get, &
153 : qs_subsys_type
154 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
155 : USE scf_control_types, ONLY: scf_control_type
156 : #ifndef __NO_SOCKETS
157 : USE sockets_interface, ONLY: accept_socket, &
158 : close_socket, &
159 : listen_socket, &
160 : open_bind_socket, &
161 : readbuffer, &
162 : remove_socket_file, &
163 : writebuffer
164 : #endif
165 : USE task_list_methods, ONLY: generate_qs_task_list
166 : USE task_list_types, ONLY: allocate_task_list, &
167 : deallocate_task_list, &
168 : task_list_type
169 : USE util, ONLY: get_limit
170 : #include "./base/base_uses.f90"
171 :
172 : IMPLICIT NONE
173 : PRIVATE
174 :
175 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_active_space_methods'
176 :
177 : PUBLIC :: active_space_main
178 :
179 : TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_print
180 : INTEGER :: unit_nr = -1, bra_start = -1, ket_start = -1
181 : CONTAINS
182 : PROCEDURE :: func => eri_fcidump_print_func
183 : END TYPE eri_fcidump_print
184 :
185 : TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_checksum
186 : INTEGER :: bra_start = 0, ket_start = 0
187 : REAL(KIND=dp) :: checksum = 0.0_dp
188 : CONTAINS
189 : PROCEDURE, PASS :: set => eri_fcidump_set
190 : PROCEDURE :: func => eri_fcidump_checksum_func
191 : END TYPE eri_fcidump_checksum
192 :
193 : CONTAINS
194 :
195 : ! **************************************************************************************************
196 : !> \brief Sets the starting indices of the bra and ket.
197 : !> \param this object reference
198 : !> \param bra_start starting index of the bra
199 : !> \param ket_start starting index of the ket
200 : ! **************************************************************************************************
201 90 : SUBROUTINE eri_fcidump_set(this, bra_start, ket_start)
202 : CLASS(eri_fcidump_checksum) :: this
203 : INTEGER, INTENT(IN) :: bra_start, ket_start
204 90 : this%bra_start = bra_start
205 90 : this%ket_start = ket_start
206 90 : END SUBROUTINE eri_fcidump_set
207 :
208 : ! **************************************************************************************************
209 : !> \brief Main method for determining the active space Hamiltonian
210 : !> \param qs_env ...
211 : ! **************************************************************************************************
212 21195 : SUBROUTINE active_space_main(qs_env)
213 : TYPE(qs_environment_type), POINTER :: qs_env
214 :
215 : CHARACTER(len=*), PARAMETER :: routineN = 'active_space_main'
216 :
217 : CHARACTER(len=10) :: cshell, lnam(5)
218 : CHARACTER(len=default_path_length) :: qcschema_filename
219 : CHARACTER(LEN=default_string_length) :: basis_type
220 : INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
221 : ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
222 : nelec_active, nelec_inactive, nelec_total, nmo, nmo_active, nmo_available, nmo_inactive, &
223 : nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
224 : INTEGER, DIMENSION(5) :: nshell
225 21195 : INTEGER, DIMENSION(:), POINTER :: invals
226 : LOGICAL :: do_ddapc, do_kpoints, ex_omega, &
227 : ex_operator, ex_perd, ex_rcut, &
228 : explicit, stop_after_print, store_wfn
229 : REAL(KIND=dp) :: alpha, eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, &
230 : eri_op_omega, eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
231 21195 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
232 21195 : REAL(KIND=dp), DIMENSION(:), POINTER :: evals_virtual
233 : TYPE(active_space_type), POINTER :: active_space_env
234 21195 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
235 : TYPE(cell_type), POINTER :: cell
236 : TYPE(cp_blacs_env_type), POINTER :: context
237 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
238 : TYPE(cp_fm_type) :: fm_dummy, mo_virtual
239 : TYPE(cp_fm_type), POINTER :: fm_target_active, fm_target_inactive, &
240 : fmat, mo_coeff, mo_ref, mo_target
241 : TYPE(cp_logger_type), POINTER :: logger
242 : TYPE(dbcsr_csr_type), POINTER :: eri_mat
243 42390 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, rho_ao, s_matrix
244 : TYPE(dbcsr_type), POINTER :: denmat
245 : TYPE(dft_control_type), POINTER :: dft_control
246 21195 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
247 : TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
248 : TYPE(mp_para_env_type), POINTER :: para_env
249 21195 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
250 : TYPE(preconditioner_type), POINTER :: local_preconditioner
251 84780 : TYPE(qcschema_type) :: qcschema_env
252 : TYPE(qs_energy_type), POINTER :: energy
253 21195 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
254 : TYPE(qs_ks_env_type), POINTER :: ks_env
255 : TYPE(qs_rho_type), POINTER :: rho
256 : TYPE(scf_control_type), POINTER :: scf_control
257 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling, as_input, &
258 : hfx_section, input, loc_print, &
259 : loc_section, print_orb, xc_section
260 :
261 : !--------------------------------------------------------------------------------------------!
262 :
263 21195 : CALL get_qs_env(qs_env, input=input)
264 21195 : as_input => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE")
265 21195 : CALL section_vals_get(as_input, explicit=explicit)
266 21195 : IF (.NOT. explicit) RETURN
267 66 : CALL timeset(routineN, handle)
268 :
269 66 : logger => cp_get_default_logger()
270 66 : iw = cp_logger_get_default_io_unit(logger)
271 :
272 66 : IF (iw > 0) THEN
273 : WRITE (iw, '(/,T2,A)') &
274 33 : '!-----------------------------------------------------------------------------!'
275 33 : WRITE (iw, '(T26,A)') "Active Space Embedding Module"
276 : WRITE (iw, '(T2,A)') &
277 33 : '!-----------------------------------------------------------------------------!'
278 : END IF
279 :
280 : ! k-points?
281 66 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control)
282 66 : IF (do_kpoints) THEN
283 0 : CALL cp_abort(__LOCATION__, "k-points not supported in active space module")
284 : END IF
285 :
286 : ! adiabatic rescaling?
287 66 : adiabatic_rescaling => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
288 66 : CALL section_vals_get(adiabatic_rescaling, explicit=explicit)
289 66 : IF (explicit) THEN
290 0 : CALL cp_abort(__LOCATION__, "Adiabatic rescaling not supported in active space module")
291 : END IF
292 :
293 : ! Setup the possible usage of DDAPC charges
294 : do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
295 : qs_env%cp_ddapc_ewald%do_decoupling .OR. &
296 : qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
297 66 : qs_env%cp_ddapc_ewald%do_solvation
298 : IF (do_ddapc) THEN
299 0 : CALL cp_abort(__LOCATION__, "DDAPC charges are not supported in the active space module")
300 : END IF
301 66 : IF (dft_control%do_sccs) THEN
302 0 : CALL cp_abort(__LOCATION__, "SCCS is not supported in the active space module")
303 : END IF
304 66 : IF (dft_control%correct_surf_dip) THEN
305 0 : IF (dft_control%surf_dip_correct_switch) THEN
306 0 : CALL cp_abort(__LOCATION__, "Surface dipole correction not supported in the AS module")
307 : END IF
308 : END IF
309 66 : IF (dft_control%smeagol_control%smeagol_enabled) THEN
310 0 : CALL cp_abort(__LOCATION__, "SMEAGOL is not supported in the active space module")
311 : END IF
312 66 : IF (dft_control%qs_control%do_kg) THEN
313 0 : CALL cp_abort(__LOCATION__, "KG correction not supported in the active space module")
314 : END IF
315 :
316 66 : NULLIFY (active_space_env)
317 66 : CALL create_active_space_type(active_space_env)
318 66 : active_space_env%energy_total = 0.0_dp
319 66 : active_space_env%energy_ref = 0.0_dp
320 66 : active_space_env%energy_inactive = 0.0_dp
321 66 : active_space_env%energy_active = 0.0_dp
322 :
323 : ! input options
324 :
325 : ! figure out what needs to be printed/stored
326 66 : IF (BTEST(cp_print_key_should_output(logger%iter_info, as_input, "FCIDUMP"), cp_p_file)) THEN
327 66 : active_space_env%fcidump = .TRUE.
328 : END IF
329 :
330 66 : CALL section_vals_val_get(as_input, "QCSCHEMA", c_val=qcschema_filename, explicit=explicit)
331 66 : IF (explicit) THEN
332 0 : active_space_env%qcschema = .TRUE.
333 0 : active_space_env%qcschema_filename = qcschema_filename
334 : END IF
335 :
336 66 : CALL section_vals_val_get(as_input, "ACTIVE_ELECTRONS", i_val=nelec_active)
337 66 : CALL get_qs_env(qs_env, nelectron_total=nelec_total)
338 :
339 66 : IF (nelec_active <= 0) CPABORT("Specify a positive number of active electrons.")
340 66 : IF (nelec_active > nelec_total) CPABORT("More active electrons than total electrons.")
341 :
342 66 : nelec_inactive = nelec_total - nelec_active
343 66 : IF (MOD(nelec_inactive, 2) /= 0) THEN
344 0 : CPABORT("The remaining number of inactive electrons has to be even.")
345 : END IF
346 :
347 66 : CALL section_vals_val_get(as_input, "ALPHA", r_val=alpha)
348 66 : IF (alpha < 0.0 .OR. alpha > 1.0) CPABORT("Specify a damping factor between 0 and 1.")
349 66 : active_space_env%alpha = alpha
350 :
351 66 : IF (iw > 0) THEN
352 33 : WRITE (iw, '(T3,A,T70,I10)') "Total number of electrons", nelec_total
353 33 : WRITE (iw, '(T3,A,T70,I10)') "Number of inactive electrons", nelec_inactive
354 33 : WRITE (iw, '(T3,A,T70,I10)') "Number of active electrons", nelec_active
355 : END IF
356 :
357 66 : CALL get_qs_env(qs_env, dft_control=dft_control)
358 66 : nspins = dft_control%nspins
359 :
360 66 : active_space_env%nelec_active = nelec_active
361 66 : active_space_env%nelec_inactive = nelec_inactive
362 66 : active_space_env%nelec_total = nelec_total
363 66 : active_space_env%nspins = nspins
364 66 : active_space_env%multiplicity = dft_control%multiplicity
365 :
366 : ! define the active/inactive space orbitals
367 66 : CALL section_vals_val_get(as_input, "ACTIVE_ORBITALS", explicit=explicit, i_val=nmo_active)
368 66 : IF (.NOT. explicit) THEN
369 0 : CALL cp_abort(__LOCATION__, "Number of Active Orbitals has to be specified.")
370 : END IF
371 66 : active_space_env%nmo_active = nmo_active
372 : ! this is safe because nelec_inactive is always even
373 66 : nmo_inactive = nelec_inactive/2
374 66 : active_space_env%nmo_inactive = nmo_inactive
375 :
376 66 : CALL section_vals_val_get(as_input, "ORBITAL_SELECTION", i_val=mselect)
377 66 : IF (iw > 0) THEN
378 0 : SELECT CASE (mselect)
379 : CASE DEFAULT
380 0 : CPABORT("Unknown orbital selection method")
381 : CASE (casci_canonical)
382 : WRITE (iw, '(/,T3,A)') &
383 27 : "Active space orbitals selected using energy ordered canonical orbitals"
384 : CASE (wannier_projection)
385 : WRITE (iw, '(/,T3,A)') &
386 0 : "Active space orbitals selected using projected Wannier orbitals"
387 : CASE (mao_projection)
388 : WRITE (iw, '(/,T3,A)') &
389 0 : "Active space orbitals selected using modified atomic orbitals (MAO)"
390 : CASE (manual_selection)
391 : WRITE (iw, '(/,T3,A)') &
392 33 : "Active space orbitals selected manually"
393 : END SELECT
394 :
395 33 : WRITE (iw, '(T3,A,T70,I10)') "Number of inactive orbitals", nmo_inactive
396 33 : WRITE (iw, '(T3,A,T70,I10)') "Number of active orbitals", nmo_active
397 : END IF
398 :
399 : ! get projection spaces
400 66 : CALL section_vals_val_get(as_input, "SUBSPACE_ATOM", i_val=iatom, explicit=explicit)
401 66 : IF (explicit) THEN
402 0 : CALL get_qs_env(qs_env, natom=natom)
403 0 : IF (iatom <= 0 .OR. iatom > natom) THEN
404 0 : IF (iw > 0) THEN
405 0 : WRITE (iw, '(/,T3,A,I3)') "ERROR: SUBSPACE_ATOM number is not valid", iatom
406 : END IF
407 0 : CPABORT("Select a valid SUBSPACE_ATOM")
408 : END IF
409 : END IF
410 66 : CALL section_vals_val_get(as_input, "SUBSPACE_SHELL", c_val=cshell, explicit=explicit)
411 66 : nshell = 0
412 396 : lnam = ""
413 66 : IF (explicit) THEN
414 0 : cshell = ADJUSTL(cshell)
415 0 : n1 = 1
416 0 : DO i = 1, 5
417 0 : ishell = i
418 0 : IF (cshell(n1:n1) == " ") THEN
419 66 : ishell = ishell - 1
420 : EXIT
421 : END IF
422 0 : READ (cshell(n1:), "(I1,A1)") nshell(i), lnam(i)
423 0 : n1 = n1 + 2
424 : END DO
425 : END IF
426 :
427 : ! generate orbitals
428 0 : SELECT CASE (mselect)
429 : CASE DEFAULT
430 0 : CPABORT("Unknown orbital selection method")
431 : CASE (casci_canonical)
432 54 : CALL get_qs_env(qs_env, mos=mos)
433 :
434 : ! total number of occupied orbitals, i.e. inactive plus active MOs
435 54 : nmo_occ = nmo_inactive + nmo_active
436 :
437 : ! set inactive orbital indices, these are trivially 1...nmo_inactive
438 172 : ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
439 114 : DO ispin = 1, nspins
440 154 : DO i = 1, nmo_inactive
441 100 : active_space_env%inactive_orbitals(i, ispin) = i
442 : END DO
443 : END DO
444 :
445 : ! set active orbital indices, these are shifted by nmo_inactive
446 216 : ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
447 114 : DO ispin = 1, nspins
448 282 : DO i = 1, nmo_active
449 228 : active_space_env%active_orbitals(i, ispin) = nmo_inactive + i
450 : END DO
451 : END DO
452 :
453 : ! allocate and initialize inactive and active mo coefficients.
454 : ! These are stored in a data structure for the full occupied space:
455 : ! for inactive mos, the active subset is set to zero, vice versa for the active mos
456 : ! TODO: allocate data structures only for the eaxct number MOs
457 54 : maxocc = 2.0_dp
458 54 : IF (nspins > 1) maxocc = 1.0_dp
459 222 : ALLOCATE (active_space_env%mos_active(nspins))
460 168 : ALLOCATE (active_space_env%mos_inactive(nspins))
461 114 : DO ispin = 1, nspins
462 60 : CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
463 60 : CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
464 : ! the right number of active electrons per spin channel is initialized further down
465 60 : CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, nmo_occ, 0, 0.0_dp, maxocc, 0.0_dp)
466 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
467 60 : nrow_global=nrow_global, ncol_global=nmo_occ)
468 60 : CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
469 60 : CALL cp_fm_struct_release(fm_struct_tmp)
470 60 : IF (nspins == 2) THEN
471 12 : nel = nelec_inactive/2
472 : ELSE
473 48 : nel = nelec_inactive
474 : END IF
475 : CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, nmo_occ, nel, &
476 60 : REAL(nel, KIND=dp), maxocc, 0.0_dp)
477 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
478 60 : nrow_global=nrow_global, ncol_global=nmo_occ)
479 60 : CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
480 174 : CALL cp_fm_struct_release(fm_struct_tmp)
481 : END DO
482 :
483 : ! create canonical orbitals
484 54 : IF (dft_control%restricted) THEN
485 0 : CPABORT("Unclear how we define MOs in the restricted case ... stopping")
486 : ELSE
487 54 : 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 :
493 216 : ALLOCATE (eigenvalues(nmo_occ, nspins))
494 322 : eigenvalues = 0.0_dp
495 54 : 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 54 : IF (iw > 0) THEN
499 27 : WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
500 : END IF
501 114 : 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 60 : 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 60 : nmo_virtual = nmo_occ - nmo_available
509 60 : nmo_virtual = MAX(nmo_virtual, 0)
510 :
511 : NULLIFY (evals_virtual)
512 120 : ALLOCATE (evals_virtual(nmo_virtual))
513 :
514 : CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
515 60 : nrow_global=nrow_global)
516 :
517 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
518 60 : nrow_global=nrow_global, ncol_global=nmo_virtual)
519 60 : CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
520 60 : CALL cp_fm_struct_release(fm_struct_tmp)
521 60 : CALL cp_fm_init_random(mo_virtual, nmo_virtual)
522 :
523 60 : 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 60 : size_ortho_space=nmo_available)
532 :
533 : ! get the eigenvalues
534 60 : 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 60 : CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
538 60 : CALL cp_fm_to_fm(mo_ref, fm_dummy)
539 : CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
540 60 : evals_arg=eigenvalues(:, ispin), do_rotation=.TRUE.)
541 :
542 : ! copy inactive orbitals
543 60 : mo_set => active_space_env%mos_inactive(ispin)
544 60 : CALL get_mo_set(mo_set, mo_coeff=mo_target)
545 100 : DO i = 1, SIZE(active_space_env%inactive_orbitals, 1)
546 40 : m = active_space_env%inactive_orbitals(i, ispin)
547 40 : CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
548 40 : mo_set%eigenvalues(m) = eigenvalues(m, ispin)
549 100 : IF (nspins > 1) THEN
550 28 : mo_set%occupation_numbers(m) = 1.0
551 : ELSE
552 12 : mo_set%occupation_numbers(m) = 2.0
553 : END IF
554 : END DO
555 :
556 : ! copy active orbitals
557 60 : mo_set => active_space_env%mos_active(ispin)
558 60 : CALL get_mo_set(mo_set, mo_coeff=mo_target)
559 : ! for mult > 1, put the polarized electrons in the alpha channel
560 60 : IF (nspins == 2) THEN
561 12 : IF (ispin == 1) THEN
562 6 : nel = (nelec_active + active_space_env%multiplicity - 1)/2
563 : ELSE
564 6 : nel = (nelec_active - active_space_env%multiplicity + 1)/2
565 : END IF
566 : ELSE
567 48 : nel = nelec_active
568 : END IF
569 60 : mo_set%nelectron = nel
570 60 : mo_set%n_el_f = REAL(nel, KIND=dp)
571 228 : DO i = 1, nmo_active
572 168 : m = active_space_env%active_orbitals(i, ispin)
573 168 : 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
578 168 : CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
579 168 : mo_set%occupation_numbers(m) = mos(ispin)%occupation_numbers(m)
580 : END IF
581 228 : mo_set%eigenvalues(m) = eigenvalues(m, ispin)
582 : END DO
583 : ! Release
584 60 : DEALLOCATE (evals_virtual)
585 60 : CALL cp_fm_release(fm_dummy)
586 354 : CALL cp_fm_release(mo_virtual)
587 : END DO
588 :
589 54 : IF (iw > 0) THEN
590 57 : DO ispin = 1, nspins
591 30 : WRITE (iw, '(/,T3,A,I3,T66,A)') "Canonical Orbital Selection for spin", ispin, &
592 60 : "[atomic units]"
593 38 : DO i = 1, nmo_inactive, 4
594 8 : jm = MIN(3, nmo_inactive - i)
595 58 : WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [I]", j=0, jm)
596 : END DO
597 61 : DO i = nmo_inactive + 1, nmo_inactive + nmo_active, 4
598 31 : jm = MIN(3, nmo_inactive + nmo_active - i)
599 145 : WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [A]", j=0, jm)
600 : END DO
601 30 : WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
602 88 : DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
603 31 : jm = MIN(3, SIZE(active_space_env%active_orbitals, 1) - i)
604 145 : 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 54 : DEALLOCATE (eigenvalues)
609 : END IF
610 :
611 : CASE (manual_selection)
612 : ! create canonical orbitals
613 12 : IF (dft_control%restricted) 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 66 : CPABORT("not yet available")
805 : !
806 : END SELECT
807 :
808 : ! Print orbitals on Cube files
809 66 : print_orb => section_vals_get_subs_vals(as_input, "PRINT_ORBITAL_CUBES")
810 66 : CALL section_vals_get(print_orb, explicit=explicit)
811 66 : CALL section_vals_val_get(print_orb, "STOP_AFTER_CUBES", l_val=stop_after_print)
812 66 : IF (explicit) THEN
813 : !
814 2 : CALL print_orbital_cubes(print_orb, qs_env, active_space_env%mos_active)
815 : !
816 2 : 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 66 : CALL get_qs_env(qs_env, rho=rho)
831 66 : CALL qs_rho_get(rho, rho_ao=rho_ao)
832 66 : CPASSERT(ASSOCIATED(rho_ao))
833 66 : CALL dbcsr_allocate_matrix_set(active_space_env%pmat_inactive, nspins)
834 144 : DO ispin = 1, nspins
835 78 : ALLOCATE (denmat)
836 78 : CALL dbcsr_copy(denmat, rho_ao(ispin)%matrix)
837 78 : mo_set => active_space_env%mos_inactive(ispin)
838 78 : CALL calculate_density_matrix(mo_set, denmat)
839 144 : active_space_env%pmat_inactive(ispin)%matrix => denmat
840 : END DO
841 :
842 : ! read in ERI parameters
843 66 : CALL section_vals_val_get(as_input, "ERI%METHOD", i_val=eri_method)
844 66 : active_space_env%eri%method = eri_method
845 66 : CALL section_vals_val_get(as_input, "ERI%OPERATOR", i_val=eri_operator, explicit=ex_operator)
846 66 : active_space_env%eri%operator = eri_operator
847 66 : CALL section_vals_val_get(as_input, "ERI%OMEGA", r_val=eri_op_omega, explicit=ex_omega)
848 66 : active_space_env%eri%omega = eri_op_omega
849 66 : CALL section_vals_val_get(as_input, "ERI%CUTOFF_RADIUS", r_val=eri_rcut, explicit=ex_rcut)
850 66 : active_space_env%eri%cutoff_radius = eri_rcut ! this is already converted to bohr!
851 66 : CALL section_vals_val_get(as_input, "ERI%PERIODICITY", i_vals=invals, explicit=ex_perd)
852 66 : CALL section_vals_val_get(as_input, "ERI%EPS_INTEGRAL", r_val=eri_eps_int)
853 66 : 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 66 : IF (ex_perd) THEN
856 62 : IF (SIZE(invals) == 1) THEN
857 0 : active_space_env%eri%periodicity(1:3) = invals(1)
858 : ELSE
859 434 : active_space_env%eri%periodicity(1:3) = invals(1:3)
860 : END IF
861 : ELSE
862 4 : CALL get_qs_env(qs_env, cell=cell)
863 28 : active_space_env%eri%periodicity(1:3) = cell%perd(1:3)
864 : END IF
865 66 : IF (iw > 0) THEN
866 33 : WRITE (iw, '(/,T3,A)') "Calculation of Electron Repulsion Integrals"
867 :
868 27 : SELECT CASE (eri_method)
869 : CASE (eri_method_full_gpw)
870 27 : WRITE (iw, '(T3,A,T50,A)') "Integration method", "GPW Fourier transform over MOs"
871 : CASE (eri_method_gpw_ht)
872 6 : WRITE (iw, '(T3,A,T44,A)') "Integration method", "Half transformed integrals from GPW"
873 : CASE DEFAULT
874 33 : CPABORT("Unknown ERI method")
875 : END SELECT
876 :
877 24 : SELECT CASE (eri_operator)
878 : CASE (eri_operator_coulomb)
879 24 : 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 33 : CPABORT("Unknown ERI operator")
919 :
920 : END SELECT
921 :
922 33 : WRITE (iw, '(T3,A,T68,E12.4)') "Accuracy of ERIs", eri_eps_int
923 33 : 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 33 : IF (nspins < 2) THEN
927 27 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI", (nmo_active**4)/8
928 : ELSE
929 6 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|aa)", (nmo_active**4)/8
930 6 : WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (bb|bb)", (nmo_active**4)/8
931 6 : 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 66 : CALL get_qs_env(qs_env, para_env=para_env)
937 66 : m = (nspins*(nspins + 1))/2
938 288 : ALLOCATE (active_space_env%eri%eri(m))
939 156 : DO i = 1, m
940 90 : CALL get_mo_set(active_space_env%mos_active(1), nmo=nmo)
941 90 : ALLOCATE (active_space_env%eri%eri(i)%csr_mat)
942 90 : eri_mat => active_space_env%eri%eri(i)%csr_mat
943 90 : IF (i == 1) THEN
944 66 : n1 = nmo
945 66 : n2 = nmo
946 24 : ELSEIF (i == 2) THEN
947 12 : n1 = nmo
948 12 : n2 = nmo
949 : ELSE
950 12 : n1 = nmo
951 12 : n2 = nmo
952 : END IF
953 90 : nn1 = (n1*(n1 + 1))/2
954 90 : nn2 = (n2*(n2 + 1))/2
955 90 : CALL dbcsr_csr_create(eri_mat, nn1, nn2, 0_int_8, 0, 0, para_env%get_handle())
956 246 : active_space_env%eri%norb = nmo
957 : END DO
958 :
959 66 : SELECT CASE (eri_method)
960 : CASE (eri_method_full_gpw, eri_method_gpw_ht)
961 66 : CALL section_vals_val_get(as_input, "ERI_GPW%EPS_GRID", r_val=eri_eps_grid)
962 66 : active_space_env%eri%eri_gpw%eps_grid = eri_eps_grid
963 66 : CALL section_vals_val_get(as_input, "ERI_GPW%EPS_FILTER", r_val=eri_eps_filter)
964 66 : active_space_env%eri%eri_gpw%eps_filter = eri_eps_filter
965 66 : CALL section_vals_val_get(as_input, "ERI_GPW%CUTOFF", r_val=eri_gpw_cutoff)
966 66 : active_space_env%eri%eri_gpw%cutoff = eri_gpw_cutoff
967 66 : CALL section_vals_val_get(as_input, "ERI_GPW%REL_CUTOFF", r_val=eri_rel_cutoff)
968 66 : active_space_env%eri%eri_gpw%rel_cutoff = eri_rel_cutoff
969 66 : CALL section_vals_val_get(as_input, "ERI_GPW%PRINT_LEVEL", i_val=eri_print)
970 66 : active_space_env%eri%eri_gpw%print_level = eri_print
971 66 : CALL section_vals_val_get(as_input, "ERI_GPW%STORE_WFN", l_val=store_wfn)
972 66 : active_space_env%eri%eri_gpw%store_wfn = store_wfn
973 66 : CALL section_vals_val_get(as_input, "ERI_GPW%GROUP_SIZE", i_val=group_size)
974 66 : active_space_env%eri%eri_gpw%group_size = group_size
975 : ! Always redo Poisson solver for now
976 66 : active_space_env%eri%eri_gpw%redo_poisson = .TRUE.
977 : ! active_space_env%eri%eri_gpw%redo_poisson = (ex_operator .OR. ex_perd)
978 66 : IF (iw > 0) THEN
979 33 : WRITE (iw, '(/,T2,A,T71,F10.1)') "ERI_GPW| Energy cutoff [Ry]", eri_gpw_cutoff
980 33 : WRITE (iw, '(T2,A,T71,F10.1)') "ERI_GPW| Relative energy cutoff [Ry]", eri_rel_cutoff
981 : END IF
982 : !
983 66 : CALL calculate_eri_gpw(active_space_env%mos_active, active_space_env%active_orbitals, active_space_env%eri, qs_env, iw)
984 : !
985 : CASE DEFAULT
986 66 : CPABORT("Unknown ERI method")
987 : END SELECT
988 66 : IF (iw > 0) THEN
989 78 : DO isp = 1, SIZE(active_space_env%eri%eri)
990 45 : eri_mat => active_space_env%eri%eri(isp)%csr_mat
991 : nze_percentage = 100.0_dp*(REAL(eri_mat%nze_total, KIND=dp) &
992 45 : /REAL(eri_mat%nrows_total, KIND=dp))/REAL(eri_mat%ncols_total, KIND=dp)
993 45 : WRITE (iw, '(/,T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
994 90 : "Number of CSR non-zero elements:", eri_mat%nze_total
995 45 : WRITE (iw, '(T2,A,I2,T30,A,T68,F12.4)') "ERI_GPW| Spinmatrix:", isp, &
996 90 : "Percentage CSR non-zero elements:", nze_percentage
997 45 : WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
998 90 : "nrows_total", eri_mat%nrows_total
999 45 : WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1000 90 : "ncols_total", eri_mat%ncols_total
1001 45 : WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1002 123 : "nrows_local", eri_mat%nrows_local
1003 : END DO
1004 : END IF
1005 :
1006 : ! set the reference active space density matrix
1007 66 : nspins = active_space_env%nspins
1008 276 : ALLOCATE (active_space_env%p_active(nspins))
1009 144 : DO isp = 1, nspins
1010 78 : mo_set => active_space_env%mos_active(isp)
1011 78 : CALL get_mo_set(mo_set, mo_coeff=mo_coeff, nmo=nmo)
1012 144 : CALL create_subspace_matrix(mo_coeff, active_space_env%p_active(isp), nmo)
1013 : END DO
1014 0 : SELECT CASE (mselect)
1015 : CASE DEFAULT
1016 0 : CPABORT("Unknown orbital selection method")
1017 : CASE (casci_canonical, manual_selection)
1018 66 : focc = 2.0_dp
1019 66 : IF (nspins == 2) focc = 1.0_dp
1020 144 : DO isp = 1, nspins
1021 78 : fmat => active_space_env%p_active(isp)
1022 78 : CALL cp_fm_set_all(fmat, alpha=0.0_dp)
1023 78 : IF (nspins == 2) THEN
1024 24 : IF (isp == 1) THEN
1025 12 : nel = (active_space_env%nelec_active + active_space_env%multiplicity - 1)/2
1026 : ELSE
1027 12 : nel = (active_space_env%nelec_active - active_space_env%multiplicity + 1)/2
1028 : END IF
1029 : ELSE
1030 54 : nel = active_space_env%nelec_active
1031 : END IF
1032 348 : DO i = 1, nmo_active
1033 204 : m = active_space_env%active_orbitals(i, isp)
1034 204 : fel = MIN(focc, REAL(nel, KIND=dp))
1035 204 : CALL cp_fm_set_element(fmat, m, m, fel)
1036 204 : nel = nel - NINT(fel)
1037 282 : nel = MAX(nel, 0)
1038 : END DO
1039 : END DO
1040 : CASE (wannier_projection)
1041 0 : CPABORT("NOT IMPLEMENTED")
1042 : CASE (mao_projection)
1043 66 : CPABORT("NOT IMPLEMENTED")
1044 : END SELECT
1045 :
1046 : ! compute alpha-beta overlap matrix in case of spin-polarized calculation
1047 66 : CALL calculate_spin_pol_overlap(active_space_env%mos_active, qs_env, active_space_env)
1048 :
1049 : ! figure out if we have a new xc section for the AS
1050 66 : xc_section => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE%XC")
1051 66 : explicit = .FALSE.
1052 66 : IF (ASSOCIATED(xc_section)) CALL section_vals_get(xc_section, explicit=explicit)
1053 :
1054 : ! rebuild KS matrix if needed
1055 66 : IF (explicit) THEN
1056 : ! release the hfx data if it was part of the SCF functional
1057 2 : IF (ASSOCIATED(qs_env%x_data)) CALL hfx_release(qs_env%x_data)
1058 : ! also release the admm environment in case we are using admm
1059 2 : IF (ASSOCIATED(qs_env%admm_env)) CALL admm_env_release(qs_env%admm_env)
1060 :
1061 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1062 2 : particle_set=particle_set, cell=cell, ks_env=ks_env)
1063 2 : IF (dft_control%do_admm) THEN
1064 0 : basis_type = 'AUX_FIT'
1065 : ELSE
1066 2 : basis_type = 'ORB'
1067 : END IF
1068 2 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
1069 : CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
1070 : qs_kind_set, particle_set, dft_control, cell, orb_basis=basis_type, &
1071 2 : nelectron_total=nelec_total)
1072 :
1073 2 : qs_env%requires_matrix_vxc = .TRUE. ! needs to be set only once
1074 :
1075 : ! a bit of a hack: this forces a new re-init of HFX
1076 2 : CALL set_ks_env(ks_env, s_mstruct_changed=.TRUE.)
1077 : CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.FALSE., &
1078 : just_energy=.FALSE., &
1079 2 : ext_xc_section=xc_section)
1080 : ! we need to reset it to false
1081 2 : CALL set_ks_env(ks_env, s_mstruct_changed=.FALSE.)
1082 : ELSE
1083 64 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
1084 : END IF
1085 : ! set the xc_section
1086 66 : active_space_env%xc_section => xc_section
1087 :
1088 66 : CALL get_qs_env(qs_env, energy=energy)
1089 : ! transform KS/Fock, Vxc and Hcore to AS MO basis
1090 66 : CALL calculate_operators(active_space_env%mos_active, qs_env, active_space_env)
1091 : ! set the reference energy in the active space
1092 66 : active_space_env%energy_ref = energy%total
1093 : ! calculate inactive energy and embedding potential
1094 66 : CALL subspace_fock_matrix(active_space_env)
1095 :
1096 : ! associate the active space environment with the qs environment
1097 66 : CALL set_qs_env(qs_env, active_space=active_space_env)
1098 :
1099 : ! Perform the embedding calculation only if qiskit is specified
1100 66 : CALL section_vals_val_get(as_input, "AS_SOLVER", i_val=as_solver)
1101 66 : SELECT CASE (as_solver)
1102 : CASE (no_solver)
1103 66 : IF (iw > 0) THEN
1104 33 : WRITE (iw, '(/,T3,A)') "No active space solver specified, skipping embedding calculation"
1105 : END IF
1106 : CASE (qiskit_solver)
1107 0 : CALL rsdft_embedding(qs_env, active_space_env, as_input)
1108 0 : CALL qs_scf_compute_properties(qs_env, wf_type="MC-DFT", do_mp2=.FALSE.)
1109 : CASE DEFAULT
1110 66 : CPABORT("Unknown active space solver")
1111 : END SELECT
1112 :
1113 : ! Output a FCIDUMP file if requested
1114 66 : IF (active_space_env%fcidump) CALL fcidump(active_space_env, as_input)
1115 :
1116 : ! Output a QCSchema file if requested
1117 66 : IF (active_space_env%qcschema) THEN
1118 0 : CALL qcschema_env_create(qcschema_env, qs_env)
1119 0 : CALL qcschema_to_hdf5(qcschema_env, active_space_env%qcschema_filename)
1120 0 : CALL qcschema_env_release(qcschema_env)
1121 : END IF
1122 :
1123 66 : IF (iw > 0) THEN
1124 : WRITE (iw, '(/,T2,A)') &
1125 33 : '!-------------------- End of Active Space Interface --------------------------!'
1126 : END IF
1127 :
1128 66 : CALL timestop(handle)
1129 :
1130 85572 : END SUBROUTINE active_space_main
1131 :
1132 : ! **************************************************************************************************
1133 : !> \brief computes the alpha-beta overlap within the active subspace
1134 : !> \param mos the molecular orbital set within the active subspace
1135 : !> \param qs_env ...
1136 : !> \param active_space_env ...
1137 : !> \par History
1138 : !> 04.2016 created [JGH]
1139 : ! **************************************************************************************************
1140 66 : SUBROUTINE calculate_spin_pol_overlap(mos, qs_env, active_space_env)
1141 :
1142 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1143 : TYPE(qs_environment_type), POINTER :: qs_env
1144 : TYPE(active_space_type), POINTER :: active_space_env
1145 :
1146 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_spin_pol_overlap'
1147 :
1148 : INTEGER :: handle, nmo, nspins
1149 : TYPE(cp_fm_type), POINTER :: mo_coeff_a, mo_coeff_b
1150 66 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
1151 :
1152 66 : CALL timeset(routineN, handle)
1153 :
1154 66 : nspins = active_space_env%nspins
1155 :
1156 : ! overlap in AO
1157 66 : IF (nspins > 1) THEN
1158 12 : CALL get_qs_env(qs_env, matrix_s=s_matrix)
1159 24 : ALLOCATE (active_space_env%sab_sub(1))
1160 :
1161 12 : CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff_a, nmo=nmo)
1162 12 : CALL get_mo_set(mo_set=mos(2), mo_coeff=mo_coeff_b, nmo=nmo)
1163 12 : CALL subspace_operator(mo_coeff_a, nmo, s_matrix(1)%matrix, active_space_env%sab_sub(1), mo_coeff_b)
1164 : END IF
1165 :
1166 66 : CALL timestop(handle)
1167 :
1168 66 : END SUBROUTINE calculate_spin_pol_overlap
1169 :
1170 : ! **************************************************************************************************
1171 : !> \brief computes the one-electron operators in the subspace of the provided orbital set
1172 : !> \param mos the molecular orbital set within the active subspace
1173 : !> \param qs_env ...
1174 : !> \param active_space_env ...
1175 : !> \par History
1176 : !> 04.2016 created [JGH]
1177 : ! **************************************************************************************************
1178 66 : SUBROUTINE calculate_operators(mos, qs_env, active_space_env)
1179 :
1180 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1181 : TYPE(qs_environment_type), POINTER :: qs_env
1182 : TYPE(active_space_type), POINTER :: active_space_env
1183 :
1184 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_operators'
1185 :
1186 : INTEGER :: handle, ispin, nmo, nspins
1187 : TYPE(cp_fm_type), POINTER :: mo_coeff
1188 66 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: h_matrix, ks_matrix
1189 :
1190 66 : CALL timeset(routineN, handle)
1191 :
1192 66 : nspins = active_space_env%nspins
1193 :
1194 : ! Kohn-Sham / Fock operator
1195 66 : CALL cp_fm_release(active_space_env%ks_sub)
1196 66 : CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix)
1197 276 : ALLOCATE (active_space_env%ks_sub(nspins))
1198 144 : DO ispin = 1, nspins
1199 78 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1200 144 : CALL subspace_operator(mo_coeff, nmo, ks_matrix(ispin, 1)%matrix, active_space_env%ks_sub(ispin))
1201 : END DO
1202 :
1203 : ! Core Hamiltonian
1204 66 : CALL cp_fm_release(active_space_env%h_sub)
1205 :
1206 66 : NULLIFY (h_matrix)
1207 66 : CALL get_qs_env(qs_env=qs_env, matrix_h_kp=h_matrix)
1208 276 : ALLOCATE (active_space_env%h_sub(nspins))
1209 144 : DO ispin = 1, nspins
1210 78 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1211 144 : CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(ispin))
1212 : END DO
1213 :
1214 66 : CALL timestop(handle)
1215 :
1216 66 : END SUBROUTINE calculate_operators
1217 :
1218 : ! **************************************************************************************************
1219 : !> \brief computes a one-electron operator in the subspace of the provided orbital set
1220 : !> \param mo_coeff the orbital coefficient matrix
1221 : !> \param nmo the number of subspace orbitals
1222 : !> \param op_matrix operator matrix in AO basis
1223 : !> \param op_sub operator in orbital basis
1224 : !> \param mo_coeff_b the beta orbital coefficients
1225 : !> \par History
1226 : !> 04.2016 created [JGH]
1227 : ! **************************************************************************************************
1228 336 : SUBROUTINE subspace_operator(mo_coeff, nmo, op_matrix, op_sub, mo_coeff_b)
1229 :
1230 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1231 : INTEGER, INTENT(IN) :: nmo
1232 : TYPE(dbcsr_type), POINTER :: op_matrix
1233 : TYPE(cp_fm_type), INTENT(INOUT) :: op_sub
1234 : TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: mo_coeff_b
1235 :
1236 : CHARACTER(len=*), PARAMETER :: routineN = 'subspace_operator'
1237 :
1238 : INTEGER :: handle, ncol, nrow
1239 : TYPE(cp_fm_type) :: vectors
1240 :
1241 168 : CALL timeset(routineN, handle)
1242 :
1243 168 : CALL cp_fm_get_info(matrix=mo_coeff, ncol_global=ncol, nrow_global=nrow)
1244 168 : CPASSERT(nmo <= ncol)
1245 :
1246 168 : IF (nmo > 0) THEN
1247 168 : CALL cp_fm_create(vectors, mo_coeff%matrix_struct, "vectors")
1248 168 : CALL create_subspace_matrix(mo_coeff, op_sub, nmo)
1249 :
1250 168 : IF (PRESENT(mo_coeff_b)) THEN
1251 : ! if beta orbitals are present, compute the cross alpha_beta term
1252 12 : CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff_b, vectors, nmo)
1253 : ELSE
1254 : ! otherwise the same spin, whatever that is
1255 156 : CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff, vectors, nmo)
1256 : END IF
1257 :
1258 168 : CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, mo_coeff, vectors, 0.0_dp, op_sub)
1259 168 : CALL cp_fm_release(vectors)
1260 : END IF
1261 :
1262 168 : CALL timestop(handle)
1263 :
1264 168 : END SUBROUTINE subspace_operator
1265 :
1266 : ! **************************************************************************************************
1267 : !> \brief creates a matrix of subspace size
1268 : !> \param orbitals the orbital coefficient matrix
1269 : !> \param op_sub operator in orbital basis
1270 : !> \param n the number of orbitals
1271 : !> \par History
1272 : !> 04.2016 created [JGH]
1273 : ! **************************************************************************************************
1274 246 : SUBROUTINE create_subspace_matrix(orbitals, op_sub, n)
1275 :
1276 : TYPE(cp_fm_type), INTENT(IN) :: orbitals
1277 : TYPE(cp_fm_type), INTENT(OUT) :: op_sub
1278 : INTEGER, INTENT(IN) :: n
1279 :
1280 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1281 :
1282 246 : IF (n > 0) THEN
1283 :
1284 246 : NULLIFY (fm_struct)
1285 : CALL cp_fm_struct_create(fm_struct, nrow_global=n, ncol_global=n, &
1286 : para_env=orbitals%matrix_struct%para_env, &
1287 246 : context=orbitals%matrix_struct%context)
1288 246 : CALL cp_fm_create(op_sub, fm_struct, name="Subspace operator")
1289 246 : CALL cp_fm_struct_release(fm_struct)
1290 :
1291 : END IF
1292 :
1293 246 : END SUBROUTINE create_subspace_matrix
1294 :
1295 : ! **************************************************************************************************
1296 : !> \brief computes the electron repulsion integrals using the GPW technology
1297 : !> \param mos the molecular orbital set within the active subspace
1298 : !> \param orbitals ...
1299 : !> \param eri_env ...
1300 : !> \param qs_env ...
1301 : !> \param iw ...
1302 : !> \par History
1303 : !> 04.2016 created [JGH]
1304 : ! **************************************************************************************************
1305 66 : SUBROUTINE calculate_eri_gpw(mos, orbitals, eri_env, qs_env, iw)
1306 :
1307 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1308 : INTEGER, DIMENSION(:, :), POINTER :: orbitals
1309 : TYPE(eri_type) :: eri_env
1310 : TYPE(qs_environment_type), POINTER :: qs_env
1311 : INTEGER, INTENT(IN) :: iw
1312 :
1313 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_eri_gpw'
1314 :
1315 : INTEGER :: col_local, color, handle, i1, i2, i3, i4, i_multigrid, icount2, intcount, &
1316 : irange(2), isp, isp1, isp2, ispin, iwa1, iwa12, iwa2, iwb1, iwb12, iwb2, iwbs, iwbt, &
1317 : iwfn, n_multigrid, ncol_global, ncol_local, nmm, nmo, nmo1, nmo2, nrow_global, &
1318 : nrow_local, nspins, number_of_subgroups, nx, row_local, stored_integrals
1319 66 : INTEGER, ALLOCATABLE, DIMENSION(:) :: eri_index
1320 66 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1321 : LOGICAL :: print1, print2, &
1322 : skip_load_balance_distributed
1323 : REAL(KIND=dp) :: dvol, erint, pair_int, &
1324 : progression_factor, rc, rsize, t1, t2
1325 66 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eri
1326 66 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1327 : TYPE(cell_type), POINTER :: cell
1328 : TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_sub
1329 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1330 66 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_matrix_pq_rnu, fm_matrix_pq_rs, &
1331 66 : fm_mo_coeff_as
1332 : TYPE(cp_fm_type), POINTER :: mo_coeff
1333 : TYPE(dbcsr_p_type) :: mat_munu
1334 66 : TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_pq_rnu, mo_coeff_as
1335 : TYPE(dft_control_type), POINTER :: dft_control
1336 : TYPE(mp_para_env_type), POINTER :: para_env
1337 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1338 66 : POINTER :: sab_orb_sub
1339 66 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1340 : TYPE(pw_c1d_gs_type) :: pot_g, rho_g
1341 : TYPE(pw_env_type), POINTER :: pw_env_sub
1342 : TYPE(pw_poisson_type), POINTER :: poisson_env
1343 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1344 : TYPE(pw_r3d_rs_type) :: rho_r, wfn_r
1345 : TYPE(pw_r3d_rs_type), ALLOCATABLE, &
1346 66 : DIMENSION(:, :), TARGET :: wfn_a
1347 : TYPE(pw_r3d_rs_type), POINTER :: wfn1, wfn2, wfn3, wfn4
1348 : TYPE(qs_control_type), POINTER :: qs_control, qs_control_old
1349 66 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1350 : TYPE(qs_ks_env_type), POINTER :: ks_env
1351 : TYPE(task_list_type), POINTER :: task_list_sub
1352 :
1353 66 : CALL timeset(routineN, handle)
1354 :
1355 66 : IF (iw > 0) t1 = m_walltime()
1356 :
1357 : ! print levels
1358 128 : SELECT CASE (eri_env%eri_gpw%print_level)
1359 : CASE (silent_print_level)
1360 62 : print1 = .FALSE.
1361 62 : print2 = .FALSE.
1362 : CASE (low_print_level)
1363 2 : print1 = .FALSE.
1364 2 : print2 = .FALSE.
1365 : CASE (medium_print_level)
1366 2 : print1 = .TRUE.
1367 2 : print2 = .FALSE.
1368 : CASE (high_print_level)
1369 0 : print1 = .TRUE.
1370 0 : print2 = .TRUE.
1371 : CASE (debug_print_level)
1372 0 : print1 = .TRUE.
1373 66 : print2 = .TRUE.
1374 : CASE DEFAULT
1375 : ! do nothing
1376 : END SELECT
1377 :
1378 : ! Check the input group
1379 66 : CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
1380 66 : IF (eri_env%eri_gpw%group_size <= 1) eri_env%eri_gpw%group_size = para_env%num_pe
1381 66 : IF (MOD(para_env%num_pe, eri_env%eri_gpw%group_size) /= 0) &
1382 0 : CPABORT("Group size must be a divisor of the total number of processes!")
1383 : ! Create a new para_env or reuse the old one
1384 66 : IF (eri_env%eri_gpw%group_size == para_env%num_pe) THEN
1385 66 : eri_env%para_env_sub => para_env
1386 66 : CALL eri_env%para_env_sub%retain()
1387 66 : blacs_env_sub => blacs_env
1388 66 : CALL blacs_env_sub%retain()
1389 66 : number_of_subgroups = 1
1390 66 : color = 0
1391 : ELSE
1392 0 : number_of_subgroups = para_env%num_pe/eri_env%eri_gpw%group_size
1393 0 : color = para_env%mepos/eri_env%eri_gpw%group_size
1394 0 : ALLOCATE (eri_env%para_env_sub)
1395 0 : CALL eri_env%para_env_sub%from_split(para_env, color)
1396 0 : NULLIFY (blacs_env_sub)
1397 0 : CALL cp_blacs_env_create(blacs_env_sub, eri_env%para_env_sub, BLACS_GRID_SQUARE, .TRUE.)
1398 : END IF
1399 66 : CALL eri_env%comm_exchange%from_split(para_env, eri_env%para_env_sub%mepos)
1400 :
1401 : ! This should be done differently! Copied from MP2 code
1402 66 : CALL get_qs_env(qs_env, dft_control=dft_control)
1403 264 : ALLOCATE (qs_control)
1404 66 : qs_control_old => dft_control%qs_control
1405 66 : qs_control = qs_control_old
1406 66 : dft_control%qs_control => qs_control
1407 66 : progression_factor = qs_control%progression_factor
1408 66 : n_multigrid = SIZE(qs_control%e_cutoff)
1409 66 : nspins = SIZE(mos)
1410 : ! Allocate new cutoffs (just in private qs_control, not in qs_control_old)
1411 198 : ALLOCATE (qs_control%e_cutoff(n_multigrid))
1412 :
1413 66 : qs_control%cutoff = eri_env%eri_gpw%cutoff*0.5_dp
1414 66 : qs_control%e_cutoff(1) = qs_control%cutoff
1415 264 : DO i_multigrid = 2, n_multigrid
1416 : qs_control%e_cutoff(i_multigrid) = qs_control%e_cutoff(i_multigrid - 1) &
1417 264 : /progression_factor
1418 : END DO
1419 66 : qs_control%relative_cutoff = eri_env%eri_gpw%rel_cutoff*0.5_dp
1420 :
1421 : ! For now, we will distribute neighbor lists etc. within the global communicator
1422 66 : CALL get_qs_env(qs_env, ks_env=ks_env)
1423 : CALL create_mat_munu(mat_munu, qs_env, eri_env%eri_gpw%eps_grid, blacs_env_sub, sab_orb_sub=sab_orb_sub, &
1424 66 : do_alloc_blocks_from_nbl=.TRUE., dbcsr_sym_type=dbcsr_type_symmetric)
1425 66 : CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1426 :
1427 : ! Generate the appropriate pw_env
1428 66 : NULLIFY (pw_env_sub)
1429 66 : CALL pw_env_create(pw_env_sub)
1430 66 : CALL pw_env_rebuild(pw_env_sub, qs_env, external_para_env=eri_env%para_env_sub)
1431 66 : CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1432 :
1433 : ! TODO: maybe we can let `pw_env_rebuild` do what we manually overwrite here?
1434 66 : IF (eri_env%eri_gpw%redo_poisson) THEN
1435 : ! We need to rebuild the Poisson solver on the fly
1436 264 : IF (SUM(eri_env%periodicity) /= 0) THEN
1437 6 : poisson_env%parameters%solver = pw_poisson_periodic
1438 : ELSE
1439 60 : poisson_env%parameters%solver = pw_poisson_analytic
1440 : END IF
1441 264 : poisson_env%parameters%periodic = eri_env%periodicity
1442 :
1443 : ! Rebuilds the poisson green (influence) function according
1444 : ! to the poisson solver and parameters set so far.
1445 : ! Also sets the variable poisson_env%rebuild to .FALSE.
1446 66 : CALL pw_poisson_rebuild(poisson_env)
1447 :
1448 : ! set the cutoff radius for the Greens function in case we use ANALYTIC Poisson solver
1449 66 : CALL get_qs_env(qs_env, cell=cell)
1450 66 : rc = cell%hmat(1, 1)
1451 264 : DO iwa1 = 1, 3
1452 : ! TODO: I think this is not the largest possible radius inscribed in the cell
1453 264 : rc = MIN(rc, 0.5_dp*cell%hmat(iwa1, iwa1))
1454 : END DO
1455 66 : poisson_env%green_fft%radius = rc
1456 :
1457 : ! Overwrite the Greens function with the one we want
1458 66 : CALL pw_eri_green_create(poisson_env%green_fft, eri_env)
1459 :
1460 66 : IF (iw > 0) THEN
1461 33 : CALL get_qs_env(qs_env, cell=cell)
1462 264 : IF (SUM(cell%perd) /= SUM(eri_env%periodicity)) THEN
1463 0 : IF (SUM(eri_env%periodicity) /= 0) THEN
1464 : WRITE (UNIT=iw, FMT="(/,T2,A,T51,A30)") &
1465 0 : "ERI_GPW| Switching Poisson solver to", "PERIODIC"
1466 : ELSE
1467 : WRITE (UNIT=iw, FMT="(/,T2,A,T51,A30)") &
1468 0 : "ERI_GPW| Switching Poisson solver to", "ANALYTIC"
1469 : END IF
1470 : END IF
1471 : ! print out the Greens function to check it matches the Poisson solver
1472 36 : SELECT CASE (poisson_env%green_fft%method)
1473 : CASE (PERIODIC3D)
1474 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1475 3 : "ERI_GPW| Poisson Greens function", "PERIODIC"
1476 : CASE (ANALYTIC0D)
1477 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1478 30 : "ERI_GPW| Poisson Greens function", "ANALYTIC"
1479 30 : WRITE (UNIT=iw, FMT="(T2,A,T71,F10.4)") "ERI_GPW| Poisson cutoff radius", &
1480 60 : poisson_env%green_fft%radius*angstrom
1481 : CASE DEFAULT
1482 33 : CPABORT("Wrong Greens function setup")
1483 : END SELECT
1484 : END IF
1485 : END IF
1486 :
1487 486 : ALLOCATE (mo_coeff_as(nspins), fm_mo_coeff_as(nspins))
1488 144 : DO ispin = 1, nspins
1489 234 : BLOCK
1490 78 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: C
1491 : INTEGER :: nmo
1492 78 : TYPE(group_dist_d1_type) :: gd_array
1493 : TYPE(cp_fm_type), POINTER :: mo_coeff
1494 78 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1495 : CALL grep_rows_in_subgroups(para_env, eri_env%para_env_sub, mo_coeff, gd_array, C)
1496 :
1497 : CALL build_dbcsr_from_rows(eri_env%para_env_sub, mo_coeff_as(ispin), &
1498 78 : C(:, :nmo), mat_munu%matrix, gd_array, eri_env%eri_gpw%eps_filter)
1499 78 : CALL release_group_dist(gd_array)
1500 234 : DEALLOCATE (C)
1501 : END BLOCK
1502 :
1503 78 : CALL dbcsr_get_info(mo_coeff_as(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1504 :
1505 78 : NULLIFY (fm_struct)
1506 : CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1507 78 : nrow_global=nrow_global, ncol_global=ncol_global)
1508 78 : CALL cp_fm_create(fm_mo_coeff_as(ispin), fm_struct)
1509 78 : CALL cp_fm_struct_release(fm_struct)
1510 :
1511 222 : CALL copy_dbcsr_to_fm(mo_coeff_as(ispin), fm_mo_coeff_as(ispin))
1512 : END DO
1513 :
1514 66 : IF (eri_env%method == eri_method_gpw_ht) THEN
1515 : ! We need a task list
1516 12 : NULLIFY (task_list_sub)
1517 12 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1518 12 : CALL allocate_task_list(task_list_sub)
1519 : CALL generate_qs_task_list(ks_env, task_list_sub, basis_type="ORB", &
1520 : reorder_rs_grid_ranks=.TRUE., &
1521 : skip_load_balance_distributed=skip_load_balance_distributed, &
1522 12 : pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1523 :
1524 : ! Create sparse matrices carrying the matrix products, Code borrowed from the MP2 GPW method
1525 : ! Create equal distributions for them (no sparsity present)
1526 : ! We use the routines from mp2 suggesting that one may replicate the grids later for better performance
1527 84 : ALLOCATE (matrix_pq_rnu(nspins), fm_matrix_pq_rnu(nspins), fm_matrix_pq_rs(nspins))
1528 24 : DO ispin = 1, nspins
1529 12 : CALL dbcsr_create(matrix_pq_rnu(ispin), template=mo_coeff_as(ispin))
1530 12 : CALL dbcsr_set(matrix_pq_rnu(ispin), 0.0_dp)
1531 :
1532 12 : CALL dbcsr_get_info(matrix_pq_rnu(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1533 :
1534 12 : NULLIFY (fm_struct)
1535 : CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1536 12 : nrow_global=nrow_global, ncol_global=ncol_global)
1537 12 : CALL cp_fm_create(fm_matrix_pq_rnu(ispin), fm_struct)
1538 12 : CALL cp_fm_struct_release(fm_struct)
1539 :
1540 12 : NULLIFY (fm_struct)
1541 : CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1542 12 : nrow_global=ncol_global, ncol_global=ncol_global)
1543 12 : CALL cp_fm_create(fm_matrix_pq_rs(ispin), fm_struct)
1544 36 : CALL cp_fm_struct_release(fm_struct)
1545 : END DO
1546 :
1547 : ! Copy the active space of the MOs into DBCSR matrices
1548 : END IF
1549 :
1550 66 : CALL auxbas_pw_pool%create_pw(wfn_r)
1551 66 : CALL auxbas_pw_pool%create_pw(rho_g)
1552 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell, &
1553 66 : particle_set=particle_set, atomic_kind_set=atomic_kind_set)
1554 :
1555 : ! pre-calculate wavefunctions on reals space grid
1556 66 : nspins = SIZE(mos)
1557 66 : IF (eri_env%eri_gpw%store_wfn) THEN
1558 : ! pre-calculate wavefunctions on reals space grid
1559 54 : rsize = 0.0_dp
1560 54 : nmo = 0
1561 120 : DO ispin = 1, nspins
1562 66 : CALL get_mo_set(mo_set=mos(ispin), nmo=nx)
1563 66 : nmo = MAX(nmo, nx)
1564 318 : rsize = REAL(SIZE(wfn_r%array), KIND=dp)*nx
1565 : END DO
1566 54 : IF (print1 .AND. iw > 0) THEN
1567 1 : rsize = rsize*8._dp/1000000._dp
1568 1 : WRITE (iw, "(T2,'ERI_GPW|',' Store active orbitals on real space grid ',T66,F12.3,' MB')") rsize
1569 : END IF
1570 516 : ALLOCATE (wfn_a(nmo, nspins))
1571 120 : DO ispin = 1, nspins
1572 66 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1573 300 : DO i1 = 1, SIZE(orbitals, 1)
1574 180 : iwfn = orbitals(i1, ispin)
1575 180 : CALL auxbas_pw_pool%create_pw(wfn_a(iwfn, ispin))
1576 : CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
1577 180 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1578 246 : IF (print2 .AND. iw > 0) THEN
1579 0 : WRITE (iw, "(T2,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
1580 : END IF
1581 : END DO
1582 : END DO
1583 : ELSE
1584 : ! Even if we do not store all WFNs, we still need containers for the functions to store
1585 12 : ALLOCATE (wfn1, wfn2)
1586 12 : CALL auxbas_pw_pool%create_pw(wfn1)
1587 12 : CALL auxbas_pw_pool%create_pw(wfn2)
1588 12 : IF (eri_env%method /= eri_method_gpw_ht) THEN
1589 6 : ALLOCATE (wfn3, wfn4)
1590 6 : CALL auxbas_pw_pool%create_pw(wfn3)
1591 6 : CALL auxbas_pw_pool%create_pw(wfn4)
1592 : END IF
1593 : END IF
1594 :
1595 : ! get some of the grids ready
1596 66 : CALL auxbas_pw_pool%create_pw(rho_r)
1597 66 : CALL auxbas_pw_pool%create_pw(pot_g)
1598 :
1599 : ! run the FFT once, to set up buffers and to take into account the memory
1600 66 : CALL pw_zero(rho_r)
1601 66 : CALL pw_transfer(rho_r, rho_g)
1602 66 : dvol = rho_r%pw_grid%dvol
1603 :
1604 66 : IF (iw > 0) THEN
1605 33 : CALL m_flush(iw)
1606 : END IF
1607 : ! calculate the integrals
1608 66 : stored_integrals = 0
1609 144 : DO isp1 = 1, nspins
1610 78 : CALL get_mo_set(mo_set=mos(isp1), nmo=nmo1)
1611 78 : nmm = (nmo1*(nmo1 + 1))/2
1612 78 : irange = get_irange_csr(nmm, eri_env%comm_exchange)
1613 426 : DO i1 = 1, SIZE(orbitals, 1)
1614 204 : iwa1 = orbitals(i1, isp1)
1615 204 : IF (eri_env%eri_gpw%store_wfn) THEN
1616 180 : wfn1 => wfn_a(iwa1, isp1)
1617 : ELSE
1618 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa1, wfn1, rho_g, atomic_kind_set, &
1619 24 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1620 : END IF
1621 682 : DO i2 = i1, SIZE(orbitals, 1)
1622 400 : iwa2 = orbitals(i2, isp1)
1623 400 : iwa12 = csr_idx_to_combined(iwa1, iwa2, nmo1)
1624 : ! Skip calculation directly if the pair is not part of our subgroup
1625 400 : IF (iwa12 < irange(1) .OR. iwa12 > irange(2)) CYCLE
1626 400 : iwa12 = iwa12 - irange(1) + 1
1627 400 : IF (eri_env%eri_gpw%store_wfn) THEN
1628 364 : wfn2 => wfn_a(iwa2, isp1)
1629 : ELSE
1630 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa2, wfn2, rho_g, atomic_kind_set, &
1631 36 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1632 : END IF
1633 : ! calculate charge distribution and potential
1634 400 : CALL pw_zero(rho_r)
1635 400 : CALL pw_multiply(rho_r, wfn1, wfn2)
1636 400 : CALL pw_transfer(rho_r, rho_g)
1637 400 : CALL pw_poisson_solve(poisson_env, rho_g, pair_int, pot_g)
1638 :
1639 : ! screening using pair_int
1640 400 : IF (pair_int < eri_env%eps_integral) CYCLE
1641 400 : CALL pw_transfer(pot_g, rho_r)
1642 : !
1643 1004 : IF (eri_env%method == eri_method_gpw_ht) THEN
1644 36 : CALL pw_scale(rho_r, dvol)
1645 72 : DO isp2 = isp1, nspins
1646 36 : CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1647 36 : nx = (nmo2*(nmo2 + 1))/2
1648 180 : ALLOCATE (eri(nx), eri_index(nx))
1649 36 : CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1650 : CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
1651 : calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE., &
1652 36 : pw_env_external=pw_env_sub, task_list_external=task_list_sub)
1653 :
1654 : CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu%matrix, mo_coeff_as(isp2), &
1655 36 : 0.0_dp, matrix_pq_rnu(isp2), filter_eps=eri_env%eri_gpw%eps_filter)
1656 36 : CALL copy_dbcsr_to_fm(matrix_pq_rnu(isp2), fm_matrix_pq_rnu(isp2))
1657 :
1658 36 : CALL cp_fm_get_info(fm_matrix_pq_rnu(isp2), ncol_global=ncol_global, nrow_global=nrow_global)
1659 :
1660 : CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1661 : fm_matrix_pq_rnu(isp2), fm_mo_coeff_as(isp2), &
1662 36 : 0.0_dp, fm_matrix_pq_rs(isp2))
1663 : CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1664 : fm_mo_coeff_as(isp2), fm_matrix_pq_rnu(isp2), &
1665 36 : 1.0_dp, fm_matrix_pq_rs(isp2))
1666 :
1667 : CALL cp_fm_get_info(fm_matrix_pq_rs(isp2), ncol_local=ncol_local, nrow_local=nrow_local, &
1668 36 : col_indices=col_indices, row_indices=row_indices)
1669 :
1670 36 : icount2 = 0
1671 108 : DO col_local = 1, ncol_local
1672 72 : iwb2 = orbitals(col_indices(col_local), isp2)
1673 180 : DO row_local = 1, nrow_local
1674 72 : iwb1 = orbitals(row_indices(row_local), isp2)
1675 :
1676 144 : IF (iwb1 <= iwb2) THEN
1677 54 : iwb12 = csr_idx_to_combined(iwb1, iwb2, nmo2)
1678 54 : erint = fm_matrix_pq_rs(isp2)%local_data(row_local, col_local)
1679 54 : IF (ABS(erint) > eri_env%eps_integral .AND. (irange(1) - 1 + iwa12 <= iwb12 .OR. isp1 /= isp2)) THEN
1680 30 : icount2 = icount2 + 1
1681 30 : eri(icount2) = erint
1682 30 : eri_index(icount2) = iwb12
1683 : END IF
1684 : END IF
1685 : END DO
1686 : END DO
1687 36 : stored_integrals = stored_integrals + icount2
1688 : !
1689 36 : isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1690 36 : CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1691 : !
1692 180 : DEALLOCATE (eri, eri_index)
1693 : END DO
1694 364 : ELSEIF (eri_env%method == eri_method_full_gpw) THEN
1695 782 : DO isp2 = isp1, nspins
1696 418 : CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1697 418 : nx = (nmo2*(nmo2 + 1))/2
1698 2090 : ALLOCATE (eri(nx), eri_index(nx))
1699 418 : icount2 = 0
1700 418 : iwbs = 1
1701 418 : IF (isp1 == isp2) iwbs = i1
1702 418 : isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1703 1494 : DO i3 = iwbs, SIZE(orbitals, 1)
1704 1076 : iwb1 = orbitals(i3, isp2)
1705 1076 : IF (eri_env%eri_gpw%store_wfn) THEN
1706 1046 : wfn3 => wfn_a(iwb1, isp2)
1707 : ELSE
1708 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb1, wfn3, rho_g, atomic_kind_set, &
1709 30 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1710 : END IF
1711 1076 : CALL pw_zero(wfn_r)
1712 1076 : CALL pw_multiply(wfn_r, rho_r, wfn3)
1713 1076 : iwbt = i3
1714 1076 : IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1715 3400 : DO i4 = iwbt, SIZE(orbitals, 1)
1716 1906 : iwb2 = orbitals(i4, isp2)
1717 1906 : IF (eri_env%eri_gpw%store_wfn) THEN
1718 1870 : wfn4 => wfn_a(iwb2, isp2)
1719 : ELSE
1720 : CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb2, wfn4, rho_g, atomic_kind_set, &
1721 36 : qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1722 : END IF
1723 : ! We reduce the amount of communication by collecting the local sums first and sum globally later
1724 1906 : erint = pw_integral_ab(wfn_r, wfn4, local_only=.TRUE.)
1725 1906 : icount2 = icount2 + 1
1726 1906 : eri(icount2) = erint
1727 2982 : eri_index(icount2) = csr_idx_to_combined(iwb1, iwb2, nmo2)
1728 : END DO
1729 : END DO
1730 : ! Now, we sum the integrals globally
1731 418 : CALL eri_env%para_env_sub%sum(eri)
1732 : ! and we reorder the integrals to prevent storing too small integrals
1733 418 : intcount = 0
1734 418 : icount2 = 0
1735 : iwbs = 1
1736 : IF (isp1 == isp2) iwbs = i1
1737 418 : isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1738 1494 : DO i3 = iwbs, SIZE(orbitals, 1)
1739 1076 : iwb1 = orbitals(i3, isp2)
1740 1076 : iwbt = i3
1741 1076 : IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1742 3400 : DO i4 = iwbt, SIZE(orbitals, 1)
1743 1906 : iwb2 = orbitals(i4, isp2)
1744 1906 : intcount = intcount + 1
1745 1906 : erint = eri(intcount)
1746 2982 : IF (ABS(erint) > eri_env%eps_integral) THEN
1747 1530 : IF (MOD(intcount, eri_env%para_env_sub%num_pe) == eri_env%para_env_sub%mepos) THEN
1748 765 : icount2 = icount2 + 1
1749 765 : eri(icount2) = erint
1750 765 : eri_index(icount2) = eri_index(intcount)
1751 : END IF
1752 : END IF
1753 : END DO
1754 : END DO
1755 418 : stored_integrals = stored_integrals + icount2
1756 : !
1757 418 : CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1758 : !
1759 1200 : DEALLOCATE (eri, eri_index)
1760 : END DO
1761 : ELSE
1762 0 : CPABORT("Unknown option")
1763 : END IF
1764 : END DO
1765 : END DO
1766 : END DO
1767 :
1768 66 : IF (print1 .AND. iw > 0) THEN
1769 1 : WRITE (iw, "(T2,'ERI_GPW|',' Number of Integrals stored ',T71,I10)") stored_integrals
1770 : END IF
1771 :
1772 66 : IF (eri_env%eri_gpw%store_wfn) THEN
1773 120 : DO ispin = 1, nspins
1774 300 : DO i1 = 1, SIZE(orbitals, 1)
1775 180 : iwfn = orbitals(i1, ispin)
1776 246 : CALL wfn_a(iwfn, ispin)%release()
1777 : END DO
1778 : END DO
1779 54 : DEALLOCATE (wfn_a)
1780 : ELSE
1781 12 : CALL wfn1%release()
1782 12 : CALL wfn2%release()
1783 12 : DEALLOCATE (wfn1, wfn2)
1784 12 : IF (eri_env%method /= eri_method_gpw_ht) THEN
1785 6 : CALL wfn3%release()
1786 6 : CALL wfn4%release()
1787 6 : DEALLOCATE (wfn3, wfn4)
1788 : END IF
1789 : END IF
1790 66 : CALL auxbas_pw_pool%give_back_pw(wfn_r)
1791 66 : CALL auxbas_pw_pool%give_back_pw(rho_g)
1792 66 : CALL auxbas_pw_pool%give_back_pw(rho_r)
1793 66 : CALL auxbas_pw_pool%give_back_pw(pot_g)
1794 :
1795 66 : IF (eri_env%method == eri_method_gpw_ht) THEN
1796 24 : DO ispin = 1, nspins
1797 12 : CALL dbcsr_release(mo_coeff_as(ispin))
1798 12 : CALL dbcsr_release(matrix_pq_rnu(ispin))
1799 12 : CALL cp_fm_release(fm_matrix_pq_rnu(ispin))
1800 24 : CALL cp_fm_release(fm_matrix_pq_rs(ispin))
1801 : END DO
1802 12 : DEALLOCATE (matrix_pq_rnu, fm_matrix_pq_rnu, fm_matrix_pq_rs)
1803 12 : CALL deallocate_task_list(task_list_sub)
1804 : END IF
1805 144 : DO ispin = 1, nspins
1806 78 : CALL dbcsr_release(mo_coeff_as(ispin))
1807 144 : CALL cp_fm_release(fm_mo_coeff_as(ispin))
1808 : END DO
1809 66 : DEALLOCATE (mo_coeff_as, fm_mo_coeff_as)
1810 66 : CALL release_neighbor_list_sets(sab_orb_sub)
1811 66 : CALL cp_blacs_env_release(blacs_env_sub)
1812 66 : CALL dbcsr_release(mat_munu%matrix)
1813 66 : DEALLOCATE (mat_munu%matrix)
1814 66 : CALL pw_env_release(pw_env_sub)
1815 : ! Return to the old qs_control
1816 66 : dft_control%qs_control => qs_control_old
1817 66 : DEALLOCATE (qs_control%e_cutoff)
1818 66 : DEALLOCATE (qs_control)
1819 :
1820 : ! print out progress
1821 66 : IF (iw > 0) THEN
1822 33 : t2 = m_walltime()
1823 33 : WRITE (iw, '(/,T2,A,T66,F14.2)') "ERI_GPW| ERI calculation took (sec)", t2 - t1
1824 33 : CALL m_flush(iw)
1825 : END IF
1826 :
1827 66 : CALL timestop(handle)
1828 :
1829 132 : END SUBROUTINE calculate_eri_gpw
1830 :
1831 : ! **************************************************************************************************
1832 : !> \brief Sets the Green's function for the ERI calculation. Here we deal with the G=0 case!
1833 : !> \param green ...
1834 : !> \param eri_env ...
1835 : !> \par History
1836 : !> 04.2016 created [JGH]
1837 : !> 08.2025 added support for the LR truncation [SB]
1838 : ! **************************************************************************************************
1839 66 : SUBROUTINE pw_eri_green_create(green, eri_env)
1840 :
1841 : TYPE(greens_fn_type), INTENT(INOUT) :: green
1842 : TYPE(eri_type) :: eri_env
1843 :
1844 : COMPLEX(KIND=dp) :: erf_fac_p, z_p
1845 : INTEGER :: ig
1846 : REAL(KIND=dp) :: cossin_fac, ea, erfcos_fac, exp_prefac, &
1847 : g, G0, g2, g3d, ga, Ginf, omega, &
1848 : omega2, Rc, Rc2
1849 :
1850 : ! initialize influence function
1851 : ASSOCIATE (gf => green%influence_fn, grid => green%influence_fn%pw_grid)
1852 72 : SELECT CASE (green%method)
1853 : CASE (PERIODIC3D)
1854 :
1855 68 : SELECT CASE (eri_env%operator)
1856 : CASE (eri_operator_coulomb)
1857 262145 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1858 262143 : g2 = grid%gsq(ig)
1859 262145 : gf%array(ig) = fourpi/g2
1860 : END DO
1861 2 : IF (grid%have_g0) gf%array(1) = 0.0_dp
1862 :
1863 : CASE (eri_operator_yukawa)
1864 0 : CALL cp_warn(__LOCATION__, "Yukawa operator has not been tested")
1865 0 : omega2 = eri_env%omega**2
1866 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1867 0 : g2 = grid%gsq(ig)
1868 0 : gf%array(ig) = fourpi/(omega2 + g2)
1869 : END DO
1870 0 : IF (grid%have_g0) gf%array(1) = fourpi/omega2
1871 :
1872 : CASE (eri_operator_erf)
1873 0 : omega2 = eri_env%omega**2
1874 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1875 0 : g2 = grid%gsq(ig)
1876 0 : gf%array(ig) = fourpi/g2*EXP(-0.25_dp*g2/omega2)
1877 : END DO
1878 0 : IF (grid%have_g0) gf%array(1) = 0.0_dp
1879 :
1880 : CASE (eri_operator_erfc)
1881 0 : omega2 = eri_env%omega**2
1882 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1883 0 : g2 = grid%gsq(ig)
1884 0 : gf%array(ig) = fourpi/g2*(1.0_dp - EXP(-0.25_dp*g2/omega2))
1885 : END DO
1886 0 : IF (grid%have_g0) gf%array(1) = pi/omega2
1887 :
1888 : CASE (eri_operator_trunc)
1889 0 : Rc = eri_env%cutoff_radius
1890 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1891 0 : g2 = grid%gsq(ig)
1892 0 : g = SQRT(g2)
1893 : ! Taylor expansion around zero
1894 0 : IF (g*Rc >= 0.005_dp) THEN
1895 0 : gf%array(ig) = fourpi/g2*(1.0_dp - COS(g*Rc))
1896 : ELSE
1897 0 : gf%array(ig) = fourpi/g2*(g*Rc)**2/2.0_dp*(1.0_dp - (g*Rc)**2/12.0_dp)
1898 : END IF
1899 : END DO
1900 0 : IF (grid%have_g0) gf%array(1) = twopi*Rc**2
1901 :
1902 : CASE (eri_operator_lr_trunc)
1903 4 : omega = eri_env%omega
1904 4 : omega2 = omega**2
1905 4 : Rc = eri_env%cutoff_radius
1906 4 : Rc2 = Rc**2
1907 4 : G0 = 0.001_dp ! threshold for the G=0 case
1908 4 : Ginf = 20.0_dp ! threshold for the Taylor exapnsion arounf G=∞
1909 1769474 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1910 1769470 : g2 = grid%gsq(ig)
1911 1769470 : g = SQRT(g2)
1912 1769474 : IF (g <= 2.0_dp*G0) THEN
1913 : gf%array(ig) = -pi/omega2*erf(omega*Rc) &
1914 : + twopi*Rc2*erf(omega*Rc) &
1915 0 : + 2*rootpi*Rc*EXP(-omega2*Rc2)/omega
1916 1769470 : ELSE IF (g >= 2.0_dp*Ginf*omega) THEN
1917 : ! exponential prefactor
1918 258732 : exp_prefac = EXP(-omega2*Rc2)/(rootpi*(omega2*Rc2 + 0.25_dp*g2/omega2))
1919 : ! cos sin factor
1920 258732 : cossin_fac = omega*Rc*COS(g*Rc) - 0.5_dp*g/omega*SIN(g*Rc)
1921 : ! real erf term with cosine
1922 258732 : erfcos_fac = ERF(omega*Rc)*COS(g*Rc)
1923 : ! Combine terms
1924 258732 : gf%array(ig) = fourpi/g2*(-exp_prefac*cossin_fac - erfcos_fac)
1925 : ELSE
1926 : ! exponential prefactor
1927 1510738 : exp_prefac = twopi/g2*EXP(-0.25_dp*g2/omega2)
1928 : ! Compute complex arguments for erf
1929 1510738 : z_p = CMPLX(omega*Rc, 0.5_dp*g/omega, kind=dp)
1930 : ! Evaluate complex error functions
1931 1510738 : erf_fac_p = 2.0_dp*REAL(erfz_fast(z_p))
1932 : ! Real erf term with cosine
1933 1510738 : erfcos_fac = fourpi/g2*ERF(omega*Rc)*COS(g*Rc)
1934 : ! Combine terms
1935 1510738 : gf%array(ig) = exp_prefac*erf_fac_p - erfcos_fac
1936 : END IF
1937 : END DO
1938 4 : IF (grid%have_g0) THEN
1939 : gf%array(1) = -pi/omega2*ERF(omega*Rc) &
1940 : + twopi*Rc2*ERF(omega*Rc) &
1941 2 : + 2*rootpi*Rc*EXP(-omega2*Rc2)/omega
1942 : END IF
1943 :
1944 : CASE DEFAULT
1945 6 : CPABORT("Please specify a valid operator for the periodic Poisson solver")
1946 : END SELECT
1947 :
1948 : ! The analytic Poisson solver simply limits the domain of integration
1949 : ! of the Fourier transform to a sphere of radius Rc, rather than integrating
1950 : ! over all space (-∞,∞)
1951 : CASE (ANALYTIC0D)
1952 :
1953 106 : SELECT CASE (eri_env%operator)
1954 : ! This is identical to the truncated Coulomb operator integrated
1955 : ! over all space, when the truncation radius is equal to the radius of
1956 : ! the Poisson solver
1957 : CASE (eri_operator_coulomb, eri_operator_trunc)
1958 46 : IF (eri_env%operator == eri_operator_coulomb) THEN
1959 46 : Rc = green%radius
1960 : ELSE
1961 0 : Rc = eri_env%cutoff_radius
1962 : END IF
1963 12951437 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1964 12951391 : g2 = grid%gsq(ig)
1965 12951391 : g = SQRT(g2)
1966 : ! Taylor expansion around zero
1967 12951437 : IF (g*Rc >= 0.005_dp) THEN
1968 12951391 : gf%array(ig) = fourpi/g2*(1.0_dp - COS(g*Rc))
1969 : ELSE
1970 0 : gf%array(ig) = fourpi/g2*(g*Rc)**2/2.0_dp*(1.0_dp - (g*Rc)**2/12.0_dp)
1971 : END IF
1972 : END DO
1973 46 : IF (grid%have_g0) gf%array(1) = twopi*Rc**2
1974 :
1975 : ! Not tested
1976 : CASE (eri_operator_yukawa)
1977 0 : CALL cp_warn(__LOCATION__, "Yukawa operator has not been tested")
1978 0 : Rc = green%radius
1979 0 : omega = eri_env%omega
1980 0 : ea = EXP(-omega*Rc)
1981 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1982 0 : g2 = grid%gsq(ig)
1983 0 : g = SQRT(g2)
1984 0 : g3d = fourpi/(omega**2 + g2)
1985 0 : gf%array(ig) = g3d*(1.0_dp - ea*(COS(g*Rc) + omega/g*SIN(g*Rc)))
1986 : END DO
1987 0 : IF (grid%have_g0) gf%array(1) = fourpi/(omega**2)*(1.0_dp - ea*(1.0_dp + omega*Rc))
1988 :
1989 : ! Long-range Coulomb
1990 : ! TODO: this should be equivalent to LR truncated Coulomb from above!
1991 : CASE (eri_operator_erf, eri_operator_lr_trunc)
1992 14 : IF (eri_env%operator == eri_operator_erf) THEN
1993 14 : Rc = green%radius
1994 : ELSE
1995 0 : Rc = eri_env%cutoff_radius
1996 : END IF
1997 14 : omega2 = eri_env%omega**2
1998 1512007 : DO ig = grid%first_gne0, grid%ngpts_cut_local
1999 1511993 : g2 = grid%gsq(ig)
2000 1511993 : g = SQRT(g2)
2001 1511993 : ga = -0.25_dp*g2/omega2
2002 1512007 : gf%array(ig) = fourpi/g2*EXP(ga)*(1.0_dp - COS(g*Rc))
2003 : END DO
2004 14 : IF (grid%have_g0) gf%array(1) = twopi*Rc**2
2005 :
2006 : ! Short-range Coulomb
2007 : ! TODO: this should actually be properly derived and see whether it is correct
2008 : CASE (eri_operator_erfc)
2009 : CALL cp_warn(__LOCATION__, &
2010 0 : "Short-range Coulomb operator may be incorrect with ANALYTIC0D Poisson solver")
2011 0 : Rc = green%radius
2012 0 : omega2 = eri_env%omega**2
2013 0 : DO ig = grid%first_gne0, grid%ngpts_cut_local
2014 0 : g2 = grid%gsq(ig)
2015 0 : g = SQRT(g2)
2016 0 : ga = -0.25_dp*g2/omega2
2017 0 : gf%array(ig) = fourpi/g2*(1.0_dp - EXP(ga))*(1.0_dp - COS(g*Rc))
2018 : END DO
2019 0 : IF (grid%have_g0) gf%array(1) = pi/omega2
2020 :
2021 : CASE DEFAULT
2022 60 : CPABORT("Unsupported operator")
2023 : END SELECT
2024 :
2025 : CASE DEFAULT
2026 66 : CPABORT("Unsupported Poisson solver")
2027 : END SELECT
2028 : END ASSOCIATE
2029 :
2030 66 : END SUBROUTINE pw_eri_green_create
2031 :
2032 : ! **************************************************************************************************
2033 : !> \brief Adds data for a new row to the csr matrix
2034 : !> \param csr_mat ...
2035 : !> \param nnz ...
2036 : !> \param rdat ...
2037 : !> \param rind ...
2038 : !> \param irow ...
2039 : !> \par History
2040 : !> 04.2016 created [JGH]
2041 : ! **************************************************************************************************
2042 454 : SUBROUTINE update_csr_matrix(csr_mat, nnz, rdat, rind, irow)
2043 :
2044 : TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
2045 : INTEGER, INTENT(IN) :: nnz
2046 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rdat
2047 : INTEGER, DIMENSION(:), INTENT(IN) :: rind
2048 : INTEGER, INTENT(IN) :: irow
2049 :
2050 : INTEGER :: k, nrow, nze, nze_new
2051 :
2052 454 : IF (irow /= 0) THEN
2053 454 : nze = csr_mat%nze_local
2054 454 : nze_new = nze + nnz
2055 : ! values
2056 454 : CALL reallocate(csr_mat%nzval_local%r_dp, 1, nze_new)
2057 1249 : csr_mat%nzval_local%r_dp(nze + 1:nze_new) = rdat(1:nnz)
2058 : ! col indices
2059 454 : CALL reallocate(csr_mat%colind_local, 1, nze_new)
2060 1249 : csr_mat%colind_local(nze + 1:nze_new) = rind(1:nnz)
2061 : ! rows
2062 454 : nrow = csr_mat%nrows_local
2063 454 : CALL reallocate(csr_mat%rowptr_local, 1, irow + 1)
2064 1216 : csr_mat%rowptr_local(nrow + 1:irow) = nze + 1
2065 454 : csr_mat%rowptr_local(irow + 1) = nze_new + 1
2066 : ! nzerow
2067 454 : CALL reallocate(csr_mat%nzerow_local, 1, irow)
2068 1216 : DO k = nrow + 1, irow
2069 1216 : csr_mat%nzerow_local(k) = csr_mat%rowptr_local(k + 1) - csr_mat%rowptr_local(k)
2070 : END DO
2071 454 : csr_mat%nrows_local = irow
2072 454 : csr_mat%nze_local = csr_mat%nze_local + nnz
2073 : END IF
2074 454 : csr_mat%nze_total = csr_mat%nze_total + nnz
2075 454 : csr_mat%has_indices = .TRUE.
2076 :
2077 454 : END SUBROUTINE update_csr_matrix
2078 :
2079 : ! **************************************************************************************************
2080 : !> \brief Computes and prints the active orbitals on Cube Files
2081 : !> \param input ...
2082 : !> \param qs_env the qs_env in which the qs_env lives
2083 : !> \param mos ...
2084 : ! **************************************************************************************************
2085 2 : SUBROUTINE print_orbital_cubes(input, qs_env, mos)
2086 : TYPE(section_vals_type), POINTER :: input
2087 : TYPE(qs_environment_type), POINTER :: qs_env
2088 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
2089 :
2090 : CHARACTER(LEN=default_path_length) :: filebody, filename, title
2091 : INTEGER :: i, imo, isp, nmo, str(3), unit_nr
2092 2 : INTEGER, DIMENSION(:), POINTER :: alist, blist, istride
2093 : LOGICAL :: do_mo, explicit_a, explicit_b
2094 2 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2095 : TYPE(cell_type), POINTER :: cell
2096 : TYPE(cp_fm_type), POINTER :: mo_coeff
2097 : TYPE(dft_control_type), POINTER :: dft_control
2098 : TYPE(mp_para_env_type), POINTER :: para_env
2099 : TYPE(particle_list_type), POINTER :: particles
2100 2 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2101 : TYPE(pw_c1d_gs_type) :: wf_g
2102 : TYPE(pw_env_type), POINTER :: pw_env
2103 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2104 : TYPE(pw_r3d_rs_type) :: wf_r
2105 2 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2106 : TYPE(qs_subsys_type), POINTER :: subsys
2107 : TYPE(section_vals_type), POINTER :: dft_section, scf_input
2108 :
2109 2 : CALL section_vals_val_get(input, "FILENAME", c_val=filebody)
2110 2 : CALL section_vals_val_get(input, "STRIDE", i_vals=istride)
2111 2 : IF (SIZE(istride) == 1) THEN
2112 8 : str(1:3) = istride(1)
2113 0 : ELSEIF (SIZE(istride) == 3) THEN
2114 0 : str(1:3) = istride(1:3)
2115 : ELSE
2116 0 : CPABORT("STRIDE arguments inconsistent")
2117 : END IF
2118 2 : CALL section_vals_val_get(input, "ALIST", i_vals=alist, explicit=explicit_a)
2119 2 : CALL section_vals_val_get(input, "BLIST", i_vals=blist, explicit=explicit_b)
2120 :
2121 : CALL get_qs_env(qs_env=qs_env, &
2122 : dft_control=dft_control, &
2123 : para_env=para_env, &
2124 : subsys=subsys, &
2125 : atomic_kind_set=atomic_kind_set, &
2126 : qs_kind_set=qs_kind_set, &
2127 : cell=cell, &
2128 : particle_set=particle_set, &
2129 : pw_env=pw_env, &
2130 2 : input=scf_input)
2131 :
2132 2 : CALL qs_subsys_get(subsys, particles=particles)
2133 : !
2134 2 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2135 2 : CALL auxbas_pw_pool%create_pw(wf_r)
2136 2 : CALL auxbas_pw_pool%create_pw(wf_g)
2137 : !
2138 2 : dft_section => section_vals_get_subs_vals(scf_input, "DFT")
2139 : !
2140 4 : DO isp = 1, SIZE(mos)
2141 2 : CALL get_mo_set(mo_set=mos(isp), mo_coeff=mo_coeff, nmo=nmo)
2142 :
2143 2 : IF (SIZE(mos) > 1) THEN
2144 0 : SELECT CASE (isp)
2145 : CASE (1)
2146 : CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2147 0 : dft_section, 4, 0, final_mos=.TRUE., spin="ALPHA")
2148 : CASE (2)
2149 : CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2150 0 : dft_section, 4, 0, final_mos=.TRUE., spin="BETA")
2151 : CASE DEFAULT
2152 0 : CPABORT("Invalid spin")
2153 : END SELECT
2154 : ELSE
2155 : CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2156 2 : dft_section, 4, 0, final_mos=.TRUE.)
2157 : END IF
2158 :
2159 22 : DO imo = 1, nmo
2160 16 : IF (isp == 1 .AND. explicit_a) THEN
2161 16 : IF (alist(1) == -1) THEN
2162 : do_mo = .TRUE.
2163 : ELSE
2164 16 : do_mo = .FALSE.
2165 64 : DO i = 1, SIZE(alist)
2166 64 : IF (imo == alist(i)) do_mo = .TRUE.
2167 : END DO
2168 : END IF
2169 0 : ELSE IF (isp == 2 .AND. explicit_b) THEN
2170 0 : IF (blist(1) == -1) THEN
2171 : do_mo = .TRUE.
2172 : ELSE
2173 0 : do_mo = .FALSE.
2174 0 : DO i = 1, SIZE(blist)
2175 0 : IF (imo == blist(i)) do_mo = .TRUE.
2176 : END DO
2177 : END IF
2178 : ELSE
2179 : do_mo = .TRUE.
2180 : END IF
2181 16 : IF (.NOT. do_mo) CYCLE
2182 : CALL calculate_wavefunction(mo_coeff, imo, wf_r, wf_g, atomic_kind_set, &
2183 6 : qs_kind_set, cell, dft_control, particle_set, pw_env)
2184 6 : IF (para_env%is_source()) THEN
2185 3 : WRITE (filename, '(A,A1,I4.4,A1,I1.1,A)') TRIM(filebody), "_", imo, "_", isp, ".cube"
2186 3 : CALL open_file(filename, unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE")
2187 3 : WRITE (title, *) "Active Orbital ", imo, " spin ", isp
2188 : ELSE
2189 3 : unit_nr = -1
2190 : END IF
2191 6 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=istride)
2192 8 : IF (para_env%is_source()) THEN
2193 13 : CALL close_file(unit_nr)
2194 : END IF
2195 : END DO
2196 : END DO
2197 :
2198 2 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2199 2 : CALL auxbas_pw_pool%give_back_pw(wf_g)
2200 :
2201 2 : END SUBROUTINE print_orbital_cubes
2202 :
2203 : ! **************************************************************************************************
2204 : !> \brief Writes a FCIDUMP file
2205 : !> \param active_space_env ...
2206 : !> \param as_input ...
2207 : !> \par History
2208 : !> 04.2016 created [JGH]
2209 : ! **************************************************************************************************
2210 66 : SUBROUTINE fcidump(active_space_env, as_input)
2211 :
2212 : TYPE(active_space_type), POINTER :: active_space_env
2213 : TYPE(section_vals_type), POINTER :: as_input
2214 :
2215 : INTEGER :: i, i1, i2, i3, i4, isym, iw, m1, m2, &
2216 : nmo, norb, nspins
2217 : REAL(KIND=dp) :: checksum, esub
2218 66 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: fmat
2219 : TYPE(cp_logger_type), POINTER :: logger
2220 : TYPE(eri_fcidump_checksum) :: eri_checksum
2221 :
2222 66 : checksum = 0.0_dp
2223 :
2224 132 : logger => cp_get_default_logger()
2225 : iw = cp_print_key_unit_nr(logger, as_input, "FCIDUMP", &
2226 66 : extension=".fcidump", file_status="REPLACE", file_action="WRITE", file_form="FORMATTED")
2227 : !
2228 66 : nspins = active_space_env%nspins
2229 66 : norb = SIZE(active_space_env%active_orbitals, 1)
2230 66 : IF (nspins == 1) THEN
2231 : ASSOCIATE (ms2 => active_space_env%multiplicity, &
2232 : nelec => active_space_env%nelec_active)
2233 :
2234 54 : IF (iw > 0) THEN
2235 27 : WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2236 27 : isym = 1
2237 99 : WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2238 27 : isym = 0
2239 27 : WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2240 27 : WRITE (iw, "(A)") " /"
2241 : END IF
2242 : !
2243 : ! Print integrals: ERI
2244 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2245 54 : eri_fcidump_print(iw, 1, 1), 1, 1)
2246 54 : CALL eri_checksum%set(1, 1)
2247 54 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2248 :
2249 : ! Print integrals: Fij
2250 : ! replicate Fock matrix
2251 54 : nmo = active_space_env%eri%norb
2252 216 : ALLOCATE (fmat(nmo, nmo))
2253 54 : CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2254 54 : IF (iw > 0) THEN
2255 27 : i3 = 0; i4 = 0
2256 99 : DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2257 72 : i1 = active_space_env%active_orbitals(m1, 1)
2258 245 : DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2259 146 : i2 = active_space_env%active_orbitals(m2, 1)
2260 146 : checksum = checksum + ABS(fmat(i1, i2))
2261 218 : WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2262 : END DO
2263 : END DO
2264 : END IF
2265 54 : DEALLOCATE (fmat)
2266 : ! Print energy
2267 54 : esub = active_space_env%energy_inactive
2268 54 : i1 = 0; i2 = 0; i3 = 0; i4 = 0
2269 54 : checksum = checksum + ABS(esub)
2270 108 : IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2271 : END ASSOCIATE
2272 :
2273 : ELSE
2274 : ASSOCIATE (ms2 => active_space_env%multiplicity, &
2275 : nelec => active_space_env%nelec_active)
2276 :
2277 12 : IF (iw > 0) THEN
2278 6 : WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2279 6 : isym = 1
2280 21 : WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2281 6 : isym = 0
2282 6 : WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2283 6 : WRITE (iw, "(A,I1,A)") " UHF=", 1, ","
2284 6 : WRITE (iw, "(A)") " /"
2285 : END IF
2286 : !
2287 : ! Print integrals: ERI
2288 : ! alpha-alpha
2289 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2290 12 : eri_fcidump_print(iw, 1, 1), 1, 1)
2291 12 : CALL eri_checksum%set(1, 1)
2292 12 : CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2293 : ! alpha-beta
2294 : CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, &
2295 12 : eri_fcidump_print(iw, 1, norb + 1), 1, 2)
2296 12 : CALL eri_checksum%set(1, norb + 1)
2297 12 : CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, eri_checksum, 1, 2)
2298 : ! beta-beta
2299 : CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, &
2300 12 : eri_fcidump_print(iw, norb + 1, norb + 1), 2, 2)
2301 12 : CALL eri_checksum%set(norb + 1, norb + 1)
2302 12 : CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, eri_checksum, 2, 2)
2303 : ! Print integrals: Fij
2304 : ! alpha
2305 12 : nmo = active_space_env%eri%norb
2306 48 : ALLOCATE (fmat(nmo, nmo))
2307 12 : CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2308 12 : IF (iw > 0) THEN
2309 6 : i3 = 0; i4 = 0
2310 21 : DO m1 = 1, norb
2311 15 : i1 = active_space_env%active_orbitals(m1, 1)
2312 48 : DO m2 = m1, norb
2313 27 : i2 = active_space_env%active_orbitals(m2, 1)
2314 27 : checksum = checksum + ABS(fmat(i1, i2))
2315 42 : WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2316 : END DO
2317 : END DO
2318 : END IF
2319 12 : DEALLOCATE (fmat)
2320 : ! beta
2321 48 : ALLOCATE (fmat(nmo, nmo))
2322 12 : CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(2), fmat)
2323 12 : IF (iw > 0) THEN
2324 6 : i3 = 0; i4 = 0
2325 21 : DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2326 15 : i1 = active_space_env%active_orbitals(m1, 2)
2327 48 : DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2328 27 : i2 = active_space_env%active_orbitals(m2, 2)
2329 27 : checksum = checksum + ABS(fmat(i1, i2))
2330 42 : WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1 + norb, m2 + norb, i3, i4
2331 : END DO
2332 : END DO
2333 : END IF
2334 12 : DEALLOCATE (fmat)
2335 : ! Print energy
2336 12 : esub = active_space_env%energy_inactive
2337 12 : i1 = 0; i2 = 0; i3 = 0; i4 = 0
2338 12 : checksum = checksum + ABS(esub)
2339 24 : IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2340 : END ASSOCIATE
2341 : END IF
2342 : !
2343 66 : CALL cp_print_key_finished_output(iw, logger, as_input, "FCIDUMP")
2344 :
2345 : !>>
2346 66 : iw = cp_logger_get_default_io_unit(logger)
2347 66 : IF (iw > 0) WRITE (iw, '(T4,A,T66,F12.8)') "FCIDUMP| Checksum:", eri_checksum%checksum + checksum
2348 : !<<
2349 :
2350 132 : END SUBROUTINE fcidump
2351 :
2352 : ! **************************************************************************************************
2353 : !> \brief replicate and symmetrize a matrix
2354 : !> \param norb the number of orbitals
2355 : !> \param distributed_matrix ...
2356 : !> \param replicated_matrix ...
2357 : ! **************************************************************************************************
2358 234 : SUBROUTINE replicate_and_symmetrize_matrix(norb, distributed_matrix, replicated_matrix)
2359 : INTEGER, INTENT(IN) :: norb
2360 : TYPE(cp_fm_type), INTENT(IN) :: distributed_matrix
2361 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: replicated_matrix
2362 :
2363 : INTEGER :: i1, i2
2364 : REAL(dp) :: mval
2365 :
2366 4086 : replicated_matrix(:, :) = 0.0_dp
2367 1008 : DO i1 = 1, norb
2368 2934 : DO i2 = i1, norb
2369 1926 : CALL cp_fm_get_element(distributed_matrix, i1, i2, mval)
2370 1926 : replicated_matrix(i1, i2) = mval
2371 2700 : replicated_matrix(i2, i1) = mval
2372 : END DO
2373 : END DO
2374 234 : END SUBROUTINE replicate_and_symmetrize_matrix
2375 :
2376 : ! **************************************************************************************************
2377 : !> \brief Calculates active space Fock matrix and inactive energy
2378 : !> \param active_space_env ...
2379 : !> \par History
2380 : !> 06.2016 created [JGH]
2381 : ! **************************************************************************************************
2382 66 : SUBROUTINE subspace_fock_matrix(active_space_env)
2383 :
2384 : TYPE(active_space_type), POINTER :: active_space_env
2385 :
2386 : INTEGER :: i1, i2, is, norb, nspins
2387 : REAL(KIND=dp) :: eeri, eref, esub, mval
2388 66 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ks_a_mat, ks_a_ref, ks_b_mat, ks_b_ref, &
2389 66 : ks_mat, ks_ref, p_a_mat, p_b_mat, p_mat
2390 : TYPE(cp_fm_type), POINTER :: matrix, mo_coef
2391 : TYPE(dbcsr_csr_type), POINTER :: eri, eri_aa, eri_ab, eri_bb
2392 :
2393 66 : eref = active_space_env%energy_ref
2394 66 : nspins = active_space_env%nspins
2395 :
2396 66 : IF (nspins == 1) THEN
2397 54 : CALL get_mo_set(active_space_env%mos_active(1), nmo=norb, mo_coeff=mo_coef)
2398 : !
2399 : ! Loop over ERI, calculate subspace HF energy and Fock matrix
2400 : !
2401 : ! replicate KS, Core, and P matrices
2402 540 : ALLOCATE (ks_mat(norb, norb), ks_ref(norb, norb), p_mat(norb, norb))
2403 810 : ks_ref = 0.0_dp
2404 :
2405 : ! ks_mat contains the KS/Fock matrix (of full density) projected onto the AS MO subspace (f_ref in eq. 19)
2406 54 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_mat)
2407 54 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_mat)
2408 :
2409 : ! compute ks_ref = V_H[rho^A] + V_HFX[rho^A]
2410 54 : eri => active_space_env%eri%eri(1)%csr_mat
2411 : CALL build_subspace_fock_matrix(active_space_env%active_orbitals, eri, p_mat, ks_ref, &
2412 54 : active_space_env%eri%comm_exchange)
2413 :
2414 : ! compute eeri = E_H[rho^A] + E_HFX[rho^A] as
2415 : ! eeri = 1/2 * (SUM_pq (V_H[rho^A] + V_HFX[rho^A])_pq * D^A_pq)
2416 810 : eeri = 0.5_dp*SUM(ks_ref*p_mat)
2417 :
2418 : ! now calculate the inactive energy acoording to eq. 19, that is
2419 : ! esub = E^I = E_ref - f_ref .* D^A + E_H[rho^A] + E_HFX[rho^A]
2420 : ! where f^ref = ks_mat, which is the KS/Fock matrix in MO basis, transformed previously
2421 : ! and is equal to ks_mat = h^0 + V_core + V_H[rho] + V_HFX[rho]
2422 810 : esub = eref - SUM(ks_mat(1:norb, 1:norb)*p_mat(1:norb, 1:norb)) + eeri
2423 :
2424 : ! reuse ks_mat to store f^I = f^ref - (V_H[rho^A] + V_HFX[rho^A]) according to eq. 20
2425 810 : ks_mat(1:norb, 1:norb) = ks_mat(1:norb, 1:norb) - ks_ref(1:norb, 1:norb)
2426 : ! this is now the embedding potential for the AS calculation!
2427 :
2428 54 : active_space_env%energy_inactive = esub
2429 :
2430 54 : CALL cp_fm_release(active_space_env%fock_sub)
2431 216 : ALLOCATE (active_space_env%fock_sub(nspins))
2432 108 : DO is = 1, nspins
2433 54 : matrix => active_space_env%ks_sub(is)
2434 : CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2435 108 : name="Active Fock operator")
2436 : END DO
2437 54 : matrix => active_space_env%fock_sub(1)
2438 270 : DO i1 = 1, norb
2439 810 : DO i2 = 1, norb
2440 594 : mval = ks_mat(i1, i2)
2441 756 : CALL cp_fm_set_element(matrix, i1, i2, mval)
2442 : END DO
2443 : END DO
2444 : ELSE
2445 :
2446 12 : CALL get_mo_set(active_space_env%mos_active(1), nmo=norb)
2447 : !
2448 : ! Loop over ERI, calculate subspace HF energy and Fock matrix
2449 : !
2450 : ! replicate KS, Core, and P matrices
2451 : ALLOCATE (ks_a_mat(norb, norb), ks_b_mat(norb, norb), &
2452 : & ks_a_ref(norb, norb), ks_b_ref(norb, norb), &
2453 228 : & p_a_mat(norb, norb), p_b_mat(norb, norb))
2454 552 : ks_a_ref(:, :) = 0.0_dp; ks_b_ref(:, :) = 0.0_dp
2455 :
2456 12 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_a_mat)
2457 12 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(2), p_b_mat)
2458 12 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_a_mat)
2459 12 : CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(2), ks_b_mat)
2460 : !
2461 : !
2462 12 : eri_aa => active_space_env%eri%eri(1)%csr_mat
2463 12 : eri_ab => active_space_env%eri%eri(2)%csr_mat
2464 12 : eri_bb => active_space_env%eri%eri(3)%csr_mat
2465 : CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, &
2466 12 : tr_mixed_eri=.FALSE., comm_exchange=active_space_env%eri%comm_exchange)
2467 : CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_bb, eri_ab, p_b_mat, p_a_mat, ks_b_ref, &
2468 12 : tr_mixed_eri=.TRUE., comm_exchange=active_space_env%eri%comm_exchange)
2469 : !
2470 : ! calculate energy
2471 12 : eeri = 0.0_dp
2472 552 : eeri = 0.5_dp*(SUM(ks_a_ref*p_a_mat) + SUM(ks_b_ref*p_b_mat))
2473 552 : esub = eref - SUM(ks_a_mat*p_a_mat) - SUM(ks_b_mat*p_b_mat) + eeri
2474 276 : ks_a_mat(:, :) = ks_a_mat(:, :) - ks_a_ref(:, :)
2475 276 : ks_b_mat(:, :) = ks_b_mat(:, :) - ks_b_ref(:, :)
2476 : !
2477 12 : active_space_env%energy_inactive = esub
2478 : !
2479 12 : CALL cp_fm_release(active_space_env%fock_sub)
2480 60 : ALLOCATE (active_space_env%fock_sub(nspins))
2481 36 : DO is = 1, nspins
2482 24 : matrix => active_space_env%ks_sub(is)
2483 : CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2484 36 : name="Active Fock operator")
2485 : END DO
2486 :
2487 12 : matrix => active_space_env%fock_sub(1)
2488 60 : DO i1 = 1, norb
2489 276 : DO i2 = 1, norb
2490 216 : mval = ks_a_mat(i1, i2)
2491 264 : CALL cp_fm_set_element(matrix, i1, i2, mval)
2492 : END DO
2493 : END DO
2494 12 : matrix => active_space_env%fock_sub(2)
2495 72 : DO i1 = 1, norb
2496 276 : DO i2 = 1, norb
2497 216 : mval = ks_b_mat(i1, i2)
2498 264 : CALL cp_fm_set_element(matrix, i1, i2, mval)
2499 : END DO
2500 : END DO
2501 :
2502 : END IF
2503 :
2504 66 : END SUBROUTINE subspace_fock_matrix
2505 :
2506 : ! **************************************************************************************************
2507 : !> \brief build subspace fockian
2508 : !> \param active_orbitals the active orbital indices
2509 : !> \param eri two electon integrals in MO
2510 : !> \param p_mat density matrix
2511 : !> \param ks_ref fockian matrix
2512 : !> \param comm_exchange ...
2513 : ! **************************************************************************************************
2514 54 : SUBROUTINE build_subspace_fock_matrix(active_orbitals, eri, p_mat, ks_ref, comm_exchange)
2515 : INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2516 : TYPE(dbcsr_csr_type), INTENT(IN) :: eri
2517 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_mat
2518 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_ref
2519 : TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2520 :
2521 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_subspace_fock_matrix'
2522 :
2523 : INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2524 : i34l, i4, irptr, m1, m2, nindex, &
2525 : nmo_total, norb
2526 : INTEGER, DIMENSION(2) :: irange
2527 : REAL(dp) :: erint
2528 : TYPE(mp_comm_type) :: mp_group
2529 :
2530 54 : CALL timeset(routineN, handle)
2531 :
2532 : ! Nothing to do
2533 54 : norb = SIZE(active_orbitals, 1)
2534 54 : nmo_total = SIZE(p_mat, 1)
2535 54 : nindex = (nmo_total*(nmo_total + 1))/2
2536 54 : CALL mp_group%set_handle(eri%mp_group%get_handle())
2537 54 : irange = get_irange_csr(nindex, comm_exchange)
2538 198 : DO m1 = 1, norb
2539 144 : i1 = active_orbitals(m1, 1)
2540 490 : DO m2 = m1, norb
2541 292 : i2 = active_orbitals(m2, 1)
2542 292 : i12 = csr_idx_to_combined(i1, i2, nmo_total)
2543 436 : IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2544 292 : i12l = i12 - irange(1) + 1
2545 292 : irptr = eri%rowptr_local(i12l) - 1
2546 815 : DO i34l = 1, eri%nzerow_local(i12l)
2547 523 : i34 = eri%colind_local(irptr + i34l)
2548 523 : CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2549 523 : erint = eri%nzval_local%r_dp(irptr + i34l)
2550 : ! Coulomb
2551 523 : ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2552 523 : IF (i3 /= i4) THEN
2553 278 : ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2554 : END IF
2555 523 : IF (i12 /= i34) THEN
2556 377 : ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2557 377 : IF (i1 /= i2) THEN
2558 244 : ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2559 : END IF
2560 : END IF
2561 : ! Exchange
2562 523 : erint = -0.5_dp*erint
2563 523 : ks_ref(i1, i3) = ks_ref(i1, i3) + erint*p_mat(i2, i4)
2564 523 : IF (i1 /= i2) THEN
2565 318 : ks_ref(i2, i3) = ks_ref(i2, i3) + erint*p_mat(i1, i4)
2566 : END IF
2567 523 : IF (i3 /= i4) THEN
2568 278 : ks_ref(i1, i4) = ks_ref(i1, i4) + erint*p_mat(i2, i3)
2569 : END IF
2570 1338 : IF (i1 /= i2 .AND. i3 /= i4) THEN
2571 219 : ks_ref(i2, i4) = ks_ref(i2, i4) + erint*p_mat(i1, i3)
2572 : END IF
2573 : END DO
2574 : END IF
2575 : END DO
2576 : END DO
2577 : !
2578 198 : DO m1 = 1, norb
2579 144 : i1 = active_orbitals(m1, 1)
2580 490 : DO m2 = m1, norb
2581 292 : i2 = active_orbitals(m2, 1)
2582 436 : ks_ref(i2, i1) = ks_ref(i1, i2)
2583 : END DO
2584 : END DO
2585 1566 : CALL mp_group%sum(ks_ref)
2586 :
2587 54 : CALL timestop(handle)
2588 :
2589 54 : END SUBROUTINE build_subspace_fock_matrix
2590 :
2591 : ! **************************************************************************************************
2592 : !> \brief build subspace fockian for unrestricted spins
2593 : !> \param active_orbitals the active orbital indices
2594 : !> \param eri_aa two electon integrals in MO with parallel spins
2595 : !> \param eri_ab two electon integrals in MO with anti-parallel spins
2596 : !> \param p_a_mat density matrix for up-spin
2597 : !> \param p_b_mat density matrix for down-spin
2598 : !> \param ks_a_ref fockian matrix for up-spin
2599 : !> \param tr_mixed_eri boolean to indicate Coulomb interaction alignment
2600 : !> \param comm_exchange ...
2601 : ! **************************************************************************************************
2602 24 : SUBROUTINE build_subspace_spin_fock_matrix(active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, tr_mixed_eri, &
2603 : comm_exchange)
2604 : INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2605 : TYPE(dbcsr_csr_type), INTENT(IN) :: eri_aa, eri_ab
2606 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_a_mat, p_b_mat
2607 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_a_ref
2608 : LOGICAL, INTENT(IN) :: tr_mixed_eri
2609 : TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2610 :
2611 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_subspace_spin_fock_matrix'
2612 :
2613 : INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2614 : i34l, i4, irptr, m1, m2, nindex, &
2615 : nmo_total, norb, spin1, spin2
2616 : INTEGER, DIMENSION(2) :: irange
2617 : REAL(dp) :: erint
2618 : TYPE(mp_comm_type) :: mp_group
2619 :
2620 24 : CALL timeset(routineN, handle)
2621 :
2622 24 : norb = SIZE(active_orbitals, 1)
2623 24 : nmo_total = SIZE(p_a_mat, 1)
2624 24 : nindex = (nmo_total*(nmo_total + 1))/2
2625 24 : irange = get_irange_csr(nindex, comm_exchange)
2626 24 : IF (tr_mixed_eri) THEN
2627 : spin1 = 2
2628 24 : spin2 = 1
2629 : ELSE
2630 12 : spin1 = 1
2631 12 : spin2 = 2
2632 : END IF
2633 84 : DO m1 = 1, norb
2634 60 : i1 = active_orbitals(m1, spin1)
2635 192 : DO m2 = m1, norb
2636 108 : i2 = active_orbitals(m2, spin1)
2637 108 : i12 = csr_idx_to_combined(i1, i2, nmo_total)
2638 168 : IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2639 108 : i12l = i12 - irange(1) + 1
2640 108 : irptr = eri_aa%rowptr_local(i12l) - 1
2641 259 : DO i34l = 1, eri_aa%nzerow_local(i12l)
2642 151 : i34 = eri_aa%colind_local(irptr + i34l)
2643 151 : CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2644 151 : erint = eri_aa%nzval_local%r_dp(irptr + i34l)
2645 : ! Coulomb
2646 : !F_ij += (ij|kl)*d_kl
2647 151 : ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_a_mat(i3, i4)
2648 151 : IF (i12 /= i34) THEN
2649 : !F_kl += (ij|kl)*d_ij
2650 97 : ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_a_mat(i1, i2)
2651 : END IF
2652 : ! Exchange
2653 151 : erint = -1.0_dp*erint
2654 : !F_ik -= (ij|kl)*d_jl
2655 151 : ks_a_ref(i1, i3) = ks_a_ref(i1, i3) + erint*p_a_mat(i2, i4)
2656 151 : IF (i1 /= i2) THEN
2657 : !F_jk -= (ij|kl)*d_il
2658 71 : ks_a_ref(i2, i3) = ks_a_ref(i2, i3) + erint*p_a_mat(i1, i4)
2659 : END IF
2660 151 : IF (i3 /= i4) THEN
2661 : !F_il -= (ij|kl)*d_jk
2662 68 : ks_a_ref(i1, i4) = ks_a_ref(i1, i4) + erint*p_a_mat(i2, i3)
2663 : END IF
2664 410 : IF (i1 /= i2 .AND. i3 /= i4) THEN
2665 : !F_jl -= (ij|kl)*d_ik
2666 42 : ks_a_ref(i2, i4) = ks_a_ref(i2, i4) + erint*p_a_mat(i1, i3)
2667 : END IF
2668 : END DO
2669 : END IF
2670 : END DO
2671 : END DO
2672 : !
2673 :
2674 24 : irange = get_irange_csr(nindex, comm_exchange)
2675 84 : DO m1 = 1, norb
2676 60 : i1 = active_orbitals(m1, 1)
2677 192 : DO m2 = m1, norb
2678 108 : i2 = active_orbitals(m2, 1)
2679 108 : i12 = csr_idx_to_combined(i1, i2, nmo_total)
2680 168 : IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2681 108 : i12l = i12 - irange(1) + 1
2682 108 : irptr = eri_ab%rowptr_local(i12l) - 1
2683 350 : DO i34l = 1, eri_ab%nzerow_local(i12l)
2684 242 : i34 = eri_ab%colind_local(irptr + i34l)
2685 242 : CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2686 242 : erint = eri_ab%nzval_local%r_dp(irptr + i34l)
2687 : ! Coulomb
2688 350 : IF (tr_mixed_eri) THEN
2689 : !F_kl += (kl beta|ij alpha )*d_alpha_ij
2690 121 : ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_b_mat(i1, i2)
2691 : ELSE
2692 : !F_ij += (ij alpha|kl beta )*d_beta_kl
2693 121 : ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_b_mat(i3, i4)
2694 : END IF
2695 : END DO
2696 : END IF
2697 : END DO
2698 : END DO
2699 : !
2700 84 : DO m1 = 1, norb
2701 60 : i1 = active_orbitals(m1, spin1)
2702 192 : DO m2 = m1, norb
2703 108 : i2 = active_orbitals(m2, spin1)
2704 168 : ks_a_ref(i2, i1) = ks_a_ref(i1, i2)
2705 : END DO
2706 : END DO
2707 24 : CALL mp_group%set_handle(eri_aa%mp_group%get_handle())
2708 1080 : CALL mp_group%sum(ks_a_ref)
2709 :
2710 24 : CALL timestop(handle)
2711 :
2712 24 : END SUBROUTINE build_subspace_spin_fock_matrix
2713 :
2714 : ! **************************************************************************************************
2715 : !> \brief Creates a local basis
2716 : !> \param pro_basis_set ...
2717 : !> \param zval ...
2718 : !> \param ishell ...
2719 : !> \param nshell ...
2720 : !> \param lnam ...
2721 : !> \par History
2722 : !> 05.2016 created [JGH]
2723 : ! **************************************************************************************************
2724 0 : SUBROUTINE create_pro_basis(pro_basis_set, zval, ishell, nshell, lnam)
2725 : TYPE(gto_basis_set_type), POINTER :: pro_basis_set
2726 : INTEGER, INTENT(IN) :: zval, ishell
2727 : INTEGER, DIMENSION(:), INTENT(IN) :: nshell
2728 : CHARACTER(len=*), DIMENSION(:), INTENT(IN) :: lnam
2729 :
2730 0 : CHARACTER(len=6), DIMENSION(:), POINTER :: sym
2731 : INTEGER :: i, l, nj
2732 : INTEGER, DIMENSION(4, 7) :: ne
2733 0 : INTEGER, DIMENSION(:), POINTER :: lq, nq
2734 0 : REAL(KIND=dp), DIMENSION(:), POINTER :: zet
2735 : TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2736 :
2737 0 : CPASSERT(.NOT. ASSOCIATED(pro_basis_set))
2738 0 : NULLIFY (sto_basis_set)
2739 :
2740 : ! electronic configuration
2741 0 : ne = 0
2742 0 : DO l = 1, 4 !lq(1)+1
2743 0 : nj = 2*(l - 1) + 1
2744 0 : DO i = l, 7 ! nq(1)
2745 0 : ne(l, i) = ptable(zval)%e_conv(l - 1) - 2*nj*(i - l)
2746 0 : ne(l, i) = MAX(ne(l, i), 0)
2747 0 : ne(l, i) = MIN(ne(l, i), 2*nj)
2748 : END DO
2749 : END DO
2750 0 : ALLOCATE (nq(ishell), lq(ishell), zet(ishell), sym(ishell))
2751 0 : DO i = 1, ishell
2752 0 : nq(i) = nshell(i)
2753 0 : SELECT CASE (lnam(i))
2754 : CASE ('S', 's')
2755 0 : lq(i) = 0
2756 : CASE ('P', 'p')
2757 0 : lq(i) = 1
2758 : CASE ('D', 'd')
2759 0 : lq(i) = 2
2760 : CASE ('F', 'f')
2761 0 : lq(i) = 3
2762 : CASE DEFAULT
2763 0 : CPABORT("Wrong l QN")
2764 : END SELECT
2765 0 : sym(i) = lnam(i)
2766 0 : zet(i) = srules(zval, ne, nq(1), lq(1))
2767 : END DO
2768 0 : CALL allocate_sto_basis_set(sto_basis_set)
2769 0 : CALL set_sto_basis_set(sto_basis_set, nshell=1, nq=nq, lq=lq, zet=zet, symbol=sym)
2770 0 : CALL create_gto_from_sto_basis(sto_basis_set, pro_basis_set, 6)
2771 0 : pro_basis_set%norm_type = 2
2772 0 : CALL init_orb_basis_set(pro_basis_set)
2773 0 : CALL deallocate_sto_basis_set(sto_basis_set)
2774 :
2775 0 : END SUBROUTINE create_pro_basis
2776 :
2777 : ! **************************************************************************************************
2778 : !> \brief Update the density matrix in AO basis with the active density contribution
2779 : !> \param active_space_env the active space environment
2780 : !> \param rho_ao the density matrix in AO basis
2781 : ! **************************************************************************************************
2782 0 : SUBROUTINE update_density_ao(active_space_env, rho_ao)
2783 : TYPE(active_space_type), POINTER :: active_space_env
2784 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2785 :
2786 : INTEGER :: ispin, nao, nmo, nspins
2787 : TYPE(cp_fm_type) :: R, U
2788 : TYPE(cp_fm_type), POINTER :: C_active, p_active_mo
2789 : TYPE(dbcsr_type), POINTER :: p_inactive_ao
2790 0 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2791 :
2792 : ! Transform the AS density matrix P_MO to the atomic orbital basis,
2793 : ! this is simply C * P_MO * C^T
2794 0 : nspins = active_space_env%nspins
2795 0 : mos_active => active_space_env%mos_active
2796 0 : DO ispin = 1, nspins
2797 : ! size of p_inactive_ao is (nao x nao)
2798 0 : p_inactive_ao => active_space_env%pmat_inactive(ispin)%matrix
2799 :
2800 : ! copy p_inactive_ao to rho_ao
2801 0 : CALL dbcsr_copy(rho_ao(ispin)%matrix, p_inactive_ao)
2802 :
2803 : ! size of p_active_mo is (nmo x nmo)
2804 0 : p_active_mo => active_space_env%p_active(ispin)
2805 :
2806 : ! calculate R = p_mo
2807 0 : CALL cp_fm_create(R, p_active_mo%matrix_struct)
2808 0 : CALL cp_fm_to_fm(p_active_mo, R)
2809 :
2810 : ! calculate U = C * p_mo
2811 0 : CALL get_mo_set(mos_active(ispin), mo_coeff=C_active, nao=nao, nmo=nmo)
2812 0 : CALL cp_fm_create(U, C_active%matrix_struct)
2813 0 : CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, C_active, R, 0.0_dp, U)
2814 :
2815 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(ispin)%matrix, &
2816 0 : matrix_v=U, matrix_g=C_active, ncol=nmo, alpha=1.0_dp)
2817 :
2818 0 : CALL cp_fm_release(R)
2819 0 : CALL cp_fm_release(U)
2820 : END DO
2821 :
2822 0 : END SUBROUTINE update_density_ao
2823 :
2824 : ! **************************************************************************************************
2825 : !> \brief Print each value on the master node
2826 : !> \param this object reference
2827 : !> \param i i-index
2828 : !> \param j j-index
2829 : !> \param k k-index
2830 : !> \param l l-index
2831 : !> \param val value of the integral at (i,j,k.l)
2832 : !> \return always true to dump all integrals
2833 : ! **************************************************************************************************
2834 1590 : LOGICAL FUNCTION eri_fcidump_print_func(this, i, j, k, l, val) RESULT(cont)
2835 : CLASS(eri_fcidump_print), INTENT(inout) :: this
2836 : INTEGER, INTENT(in) :: i, j, k, l
2837 : REAL(KIND=dp), INTENT(in) :: val
2838 :
2839 : ! write to the actual file only on the master
2840 1590 : IF (this%unit_nr > 0) THEN
2841 795 : WRITE (this%unit_nr, "(ES23.16,4I4)") val, i + this%bra_start - 1, j + this%bra_start - 1, &
2842 1590 : & k + this%ket_start - 1, l + this%ket_start - 1
2843 : END IF
2844 :
2845 1590 : cont = .TRUE.
2846 1590 : END FUNCTION eri_fcidump_print_func
2847 :
2848 : ! **************************************************************************************************
2849 : !> \brief checksum each value on the master node
2850 : !> \param this object reference
2851 : !> \param i i-index
2852 : !> \param j j-index
2853 : !> \param k k-index
2854 : !> \param l l-index
2855 : !> \param val value of the integral at (i,j,k.l)
2856 : !> \return always true to dump all integrals
2857 : ! **************************************************************************************************
2858 1590 : LOGICAL FUNCTION eri_fcidump_checksum_func(this, i, j, k, l, val) RESULT(cont)
2859 : CLASS(eri_fcidump_checksum), INTENT(inout) :: this
2860 : INTEGER, INTENT(in) :: i, j, k, l
2861 : REAL(KIND=dp), INTENT(in) :: val
2862 : MARK_USED(i)
2863 : MARK_USED(j)
2864 : MARK_USED(k)
2865 : MARK_USED(l)
2866 :
2867 1590 : this%checksum = this%checksum + ABS(val)
2868 :
2869 1590 : cont = .TRUE.
2870 1590 : END FUNCTION eri_fcidump_checksum_func
2871 :
2872 : ! **************************************************************************************************
2873 : !> \brief Update active space density matrix from a fortran array
2874 : !> \param p_act_mo density matrix in active space MO basis
2875 : !> \param active_space_env active space environment
2876 : !> \param ispin spin index
2877 : !> \author Vladimir Rybkin
2878 : ! **************************************************************************************************
2879 0 : SUBROUTINE update_active_density(p_act_mo, active_space_env, ispin)
2880 : REAL(KIND=dp), DIMENSION(:) :: p_act_mo
2881 : TYPE(active_space_type), POINTER :: active_space_env
2882 : INTEGER :: ispin
2883 :
2884 : INTEGER :: i1, i2, m1, m2, nmo_active
2885 : REAL(KIND=dp) :: alpha, pij_new, pij_old
2886 : TYPE(cp_fm_type), POINTER :: p_active
2887 :
2888 0 : p_active => active_space_env%p_active(ispin)
2889 0 : nmo_active = active_space_env%nmo_active
2890 0 : alpha = active_space_env%alpha
2891 :
2892 0 : DO i1 = 1, nmo_active
2893 0 : m1 = active_space_env%active_orbitals(i1, ispin)
2894 0 : DO i2 = 1, nmo_active
2895 0 : m2 = active_space_env%active_orbitals(i2, ispin)
2896 0 : CALL cp_fm_get_element(p_active, m1, m2, pij_old)
2897 0 : pij_new = p_act_mo(i2 + (i1 - 1)*nmo_active)
2898 0 : pij_new = alpha*pij_new + (1.0_dp - alpha)*pij_old
2899 0 : CALL cp_fm_set_element(p_active, m1, m2, pij_new)
2900 : END DO
2901 : END DO
2902 :
2903 0 : END SUBROUTINE update_active_density
2904 :
2905 : ! **************************************************************************************************
2906 : !> \brief Compute and print the AS rdm and the natural orbitals occupation numbers
2907 : !> \param active_space_env active space environment
2908 : !> \param iw output unit
2909 : !> \author Stefano Battaglia
2910 : ! **************************************************************************************************
2911 0 : SUBROUTINE print_pmat_noon(active_space_env, iw)
2912 : TYPE(active_space_type), POINTER :: active_space_env
2913 : INTEGER :: iw
2914 :
2915 : INTEGER :: i1, i2, ii, ispin, jm, m1, m2, &
2916 : nmo_active, nspins
2917 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: noon, pmat
2918 : TYPE(cp_fm_type), POINTER :: p_active
2919 :
2920 0 : nspins = active_space_env%nspins
2921 0 : nmo_active = active_space_env%nmo_active
2922 :
2923 0 : ALLOCATE (noon(nmo_active, nspins))
2924 0 : ALLOCATE (pmat(nmo_active, nmo_active))
2925 :
2926 0 : DO ispin = 1, nspins
2927 0 : p_active => active_space_env%p_active(ispin)
2928 0 : noon(:, ispin) = 0.0_dp
2929 0 : pmat = 0.0_dp
2930 :
2931 0 : DO i1 = 1, nmo_active
2932 0 : m1 = active_space_env%active_orbitals(i1, ispin)
2933 0 : DO i2 = 1, nmo_active
2934 0 : m2 = active_space_env%active_orbitals(i2, ispin)
2935 0 : CALL cp_fm_get_element(p_active, m1, m2, pmat(i1, i2))
2936 : END DO
2937 : END DO
2938 :
2939 0 : IF (iw > 0) THEN
2940 0 : WRITE (iw, '(/,T3,A,I2,A)') "Active space density matrix for spin ", ispin
2941 0 : DO i1 = 1, nmo_active
2942 0 : DO ii = 1, nmo_active, 8
2943 0 : jm = MIN(7, nmo_active - ii)
2944 0 : WRITE (iw, '(T3,6(F9.4))') (pmat(i1, ii + i2), i2=0, jm)
2945 : END DO
2946 : END DO
2947 : END IF
2948 :
2949 : ! diagonalize the density matrix
2950 0 : CALL diamat_all(pmat, noon(:, ispin))
2951 :
2952 0 : IF (iw > 0) THEN
2953 0 : WRITE (iw, '(/,T3,A,I2,A)') "Natural orbitals occupation numbers for spin ", ispin
2954 0 : DO i1 = 1, nmo_active, 8
2955 0 : jm = MIN(7, nmo_active - i1)
2956 : ! noons are stored in ascending order, so reverse-print them
2957 0 : WRITE (iw, '(T3,6(F9.4))') (noon(nmo_active - i1 - i2 + 1, ispin), i2=0, jm)
2958 : END DO
2959 : END IF
2960 :
2961 : END DO
2962 :
2963 0 : DEALLOCATE (noon)
2964 0 : DEALLOCATE (pmat)
2965 :
2966 0 : END SUBROUTINE print_pmat_noon
2967 :
2968 : ! **************************************************************************************************
2969 : !> \brief ...
2970 : !> \param qs_env ...
2971 : !> \param active_space_env ...
2972 : !> \param as_input ...
2973 : ! **************************************************************************************************
2974 0 : SUBROUTINE rsdft_embedding(qs_env, active_space_env, as_input)
2975 : TYPE(qs_environment_type), POINTER :: qs_env
2976 : TYPE(active_space_type), POINTER :: active_space_env
2977 : TYPE(section_vals_type), POINTER :: as_input
2978 :
2979 : CHARACTER(len=*), PARAMETER :: routineN = 'rsdft_embedding'
2980 : INTEGER :: handle
2981 :
2982 : #ifdef __NO_SOCKETS
2983 : CALL timeset(routineN, handle)
2984 : CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
2985 : MARK_USED(qs_env)
2986 : MARK_USED(active_space_env)
2987 : MARK_USED(as_input)
2988 : #else
2989 :
2990 : INTEGER :: iw, client_fd, socket_fd, iter, max_iter
2991 : LOGICAL :: converged, do_scf_embedding, ionode
2992 : REAL(KIND=dp) :: delta_E, energy_corr, energy_new, &
2993 : energy_old, energy_scf, eps_iter, t1, t2
2994 : TYPE(cp_logger_type), POINTER :: logger
2995 0 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2996 0 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2997 : TYPE(mp_para_env_type), POINTER :: para_env
2998 : TYPE(qs_energy_type), POINTER :: energy
2999 : TYPE(qs_ks_env_type), POINTER :: ks_env
3000 : TYPE(qs_rho_type), POINTER :: rho
3001 :
3002 0 : CALL timeset(routineN, handle)
3003 :
3004 0 : t1 = m_walltime()
3005 :
3006 0 : logger => cp_get_default_logger()
3007 0 : iw = cp_logger_get_default_io_unit(logger)
3008 :
3009 0 : CALL get_qs_env(qs_env, para_env=para_env)
3010 0 : ionode = para_env%is_source()
3011 :
3012 : ! get info from the input
3013 0 : CALL section_vals_val_get(as_input, "SCF_EMBEDDING", l_val=do_scf_embedding)
3014 0 : active_space_env%do_scf_embedding = do_scf_embedding
3015 0 : CALL section_vals_val_get(as_input, "MAX_ITER", i_val=max_iter)
3016 0 : IF (max_iter < 0) CPABORT("Specify a non-negative number of max iterations.")
3017 0 : CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
3018 0 : IF (eps_iter < 0.0) CPABORT("Specify a non-negative convergence threshold.")
3019 :
3020 : ! create the socket and wait for the client to connect
3021 0 : CALL initialize_socket(socket_fd, client_fd, as_input, ionode)
3022 0 : CALL para_env%sync()
3023 :
3024 : ! send two-electron integrals to the client
3025 0 : CALL send_eri_to_client(client_fd, active_space_env, para_env)
3026 :
3027 : ! get pointer to density in ao basis
3028 0 : CALL get_qs_env(qs_env, rho=rho, energy=energy, ks_env=ks_env)
3029 0 : CALL qs_rho_get(rho, rho_ao=rho_ao)
3030 :
3031 0 : IF (iw > 0) THEN
3032 : WRITE (UNIT=iw, FMT="(/,T2,A,/)") &
3033 0 : "RANGE-SEPARATED DFT EMBEDDING SELF-CONSISTENT OPTIMIZATION"
3034 :
3035 0 : WRITE (iw, '(T3,A,T68,I12)') "Max. iterations", max_iter
3036 0 : WRITE (iw, '(T3,A,T68,E12.4)') "Conv. threshold", eps_iter
3037 0 : WRITE (iw, '(T3,A,T66,F14.2)') "Density damping", active_space_env%alpha
3038 :
3039 : WRITE (UNIT=iw, FMT="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
3040 0 : "Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", REPEAT("-", 78)
3041 : END IF
3042 : ! CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
3043 :
3044 0 : iter = 0
3045 0 : converged = .FALSE.
3046 : ! store the scf energy
3047 0 : energy_scf = active_space_env%energy_ref
3048 0 : energy_new = energy_scf
3049 0 : mos_active => active_space_env%mos_active
3050 : ! CALL set_qs_env(qs_env, active_space=active_space_env)
3051 :
3052 : ! start the self-consistent embedding loop
3053 0 : DO WHILE (iter < max_iter)
3054 0 : iter = iter + 1
3055 :
3056 : ! send V_emb and E_ina to the active space solver and update
3057 : ! the active space environment with the new active energy and density
3058 0 : CALL send_fock_to_client(client_fd, active_space_env, para_env)
3059 :
3060 : ! update energies
3061 0 : energy_old = energy_new
3062 0 : energy_new = active_space_env%energy_total
3063 0 : energy_corr = energy_new - energy_scf
3064 0 : delta_E = energy_new - energy_old
3065 :
3066 : ! get timer
3067 0 : t2 = t1
3068 0 : t1 = m_walltime()
3069 : ! print out progress
3070 0 : IF ((iw > 0)) THEN
3071 : WRITE (UNIT=iw, &
3072 : FMT="(T3,I4,T11,A,T19,F6.1,T28,F18.10,T49,F18.10,T70,ES11.2)") &
3073 0 : iter, 'P_Mix', t1 - t2, energy_corr, energy_new, delta_E
3074 0 : CALL m_flush(iw)
3075 : END IF
3076 :
3077 : ! update total density in AO basis with the AS contribution
3078 0 : CALL update_density_ao(active_space_env, rho_ao) ! rho_ao is updated
3079 :
3080 : ! calculate F_ks in AO basis (which contains Vxc) with the new density
3081 0 : CALL qs_rho_update_rho(rho, qs_env=qs_env) ! updates rho_r and rho_g using rho_ao
3082 0 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) ! set flags about the change
3083 : ! Re-evaluate the traces between the density matrix and the core Hamiltonians
3084 0 : CALL evaluate_core_matrix_traces(qs_env)
3085 : ! the ks matrix will be rebuilt so this is fine now
3086 : ! CALL set_ks_env(qs_env%ks_env, potential_changed=.FALSE.)
3087 : CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.FALSE., &
3088 : just_energy=.FALSE., &
3089 0 : ext_xc_section=active_space_env%xc_section)
3090 :
3091 : ! update the reference energy
3092 0 : active_space_env%energy_ref = energy%total
3093 :
3094 : ! transform KS/Fock, Vxc and Hcore from AO to MO basis
3095 0 : CALL calculate_operators(mos_active, qs_env, active_space_env)
3096 :
3097 : ! calculate the new inactive energy and embedding potential
3098 0 : CALL subspace_fock_matrix(active_space_env)
3099 :
3100 : ! check if it is a one-shot correction
3101 0 : IF (.NOT. active_space_env%do_scf_embedding) THEN
3102 0 : IF (iw > 0) THEN
3103 : WRITE (UNIT=iw, FMT="(/,T3,A,I5,A)") &
3104 0 : "*** one-shot embedding correction finished ***"
3105 : END IF
3106 : converged = .TRUE.
3107 : EXIT
3108 : ! check for convergence
3109 0 : ELSEIF (ABS(delta_E) <= eps_iter) THEN
3110 0 : IF (iw > 0) THEN
3111 : WRITE (UNIT=iw, FMT="(/,T3,A,I5,A)") &
3112 0 : "*** rs-DFT embedding run converged in ", iter, " iteration(s) ***"
3113 : END IF
3114 : converged = .TRUE.
3115 : EXIT
3116 : END IF
3117 : END DO
3118 :
3119 : IF (.NOT. converged) THEN
3120 0 : IF (iw > 0) THEN
3121 : WRITE (UNIT=iw, FMT="(/,T3,A,I5,A)") &
3122 0 : "*** rs-DFT embedding did not converged after ", iter, " iteration(s) ***"
3123 : END IF
3124 : END IF
3125 :
3126 : ! update qs total energy to the final rs-DFT energy
3127 0 : energy%total = active_space_env%energy_total
3128 :
3129 : ! print final energy contributions
3130 0 : IF (iw > 0) THEN
3131 : WRITE (UNIT=iw, FMT="(/,T3,A)") &
3132 0 : "Final energy contributions:"
3133 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3134 0 : "Inactive energy:", active_space_env%energy_inactive
3135 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3136 0 : "Active energy:", active_space_env%energy_active
3137 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3138 0 : "Correlation energy:", energy_corr
3139 : WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
3140 0 : "Total rs-DFT energy:", active_space_env%energy_total
3141 : END IF
3142 :
3143 : ! print the AS rdm and the natural orbital occupation numbers
3144 0 : CALL print_pmat_noon(active_space_env, iw)
3145 :
3146 0 : CALL finalize_socket(socket_fd, client_fd, as_input, ionode)
3147 0 : CALL para_env%sync()
3148 : #endif
3149 :
3150 0 : CALL timestop(handle)
3151 :
3152 0 : END SUBROUTINE rsdft_embedding
3153 :
3154 : #ifndef __NO_SOCKETS
3155 : ! **************************************************************************************************
3156 : !> \brief Creates the socket, spawns the client and connects to it
3157 : !> \param socket_fd the socket file descriptor
3158 : !> \param client_fd the client file descriptor
3159 : !> \param as_input active space inpute section
3160 : !> \param ionode logical flag indicating if the process is the master
3161 : ! **************************************************************************************************
3162 0 : SUBROUTINE initialize_socket(socket_fd, client_fd, as_input, ionode)
3163 : INTEGER, INTENT(OUT) :: socket_fd, client_fd
3164 : TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3165 : LOGICAL, INTENT(IN) :: ionode
3166 :
3167 : CHARACTER(len=*), PARAMETER :: routineN = 'initialize_socket'
3168 : INTEGER, PARAMETER :: backlog = 10
3169 :
3170 : CHARACTER(len=default_path_length) :: hostname
3171 : INTEGER :: handle, iw, port, protocol
3172 : LOGICAL :: inet
3173 : TYPE(cp_logger_type), POINTER :: logger
3174 :
3175 0 : CALL timeset(routineN, handle)
3176 :
3177 0 : logger => cp_get_default_logger()
3178 0 : iw = cp_logger_get_default_io_unit(logger)
3179 :
3180 : ! protocol == 0 for UNIX, protocol > 0 for INET
3181 0 : CALL section_vals_val_get(as_input, "SOCKET%INET", l_val=inet)
3182 0 : IF (inet) THEN
3183 0 : protocol = 1
3184 : ELSE
3185 0 : protocol = 0
3186 : END IF
3187 0 : CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3188 0 : CALL section_vals_val_get(as_input, "SOCKET%PORT", i_val=port)
3189 :
3190 0 : IF (ionode) THEN
3191 0 : CALL open_bind_socket(socket_fd, protocol, port, TRIM(hostname)//C_NULL_CHAR)
3192 0 : WRITE (iw, '(/,T2,A,A)') "@SERVER: Created socket with address ", TRIM(hostname)
3193 0 : CALL listen_socket(socket_fd, backlog)
3194 :
3195 : ! wait until a connetion request arrives
3196 0 : WRITE (iw, '(T2,A)') "@SERVER: Waiting for requests..."
3197 0 : CALL accept_socket(socket_fd, client_fd)
3198 0 : WRITE (iw, '(T2,A,I2)') "@SERVER: Accepted socket with fd ", client_fd
3199 : END IF
3200 :
3201 0 : CALL timestop(handle)
3202 :
3203 0 : END SUBROUTINE initialize_socket
3204 :
3205 : ! **************************************************************************************************
3206 : !> \brief Closes the connection to the socket and deletes the file
3207 : !> \param socket_fd the socket file descriptor
3208 : !> \param client_fd the client file descriptor
3209 : !> \param as_input active space inpute section
3210 : !> \param ionode logical flag indicating if the process is the master
3211 : ! **************************************************************************************************
3212 0 : SUBROUTINE finalize_socket(socket_fd, client_fd, as_input, ionode)
3213 : INTEGER, INTENT(IN) :: socket_fd, client_fd
3214 : TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3215 : LOGICAL, INTENT(IN) :: ionode
3216 :
3217 : CHARACTER(len=*), PARAMETER :: routineN = 'finalize_socket'
3218 : INTEGER, PARAMETER :: header_len = 12
3219 :
3220 : CHARACTER(len=default_path_length) :: hostname
3221 : INTEGER :: handle
3222 :
3223 0 : CALL timeset(routineN, handle)
3224 :
3225 0 : CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3226 :
3227 0 : IF (ionode) THEN
3228 : ! signal the client to quit
3229 0 : CALL writebuffer(client_fd, "QUIT ", header_len)
3230 : ! close the connection
3231 0 : CALL close_socket(client_fd)
3232 0 : CALL close_socket(socket_fd)
3233 :
3234 : ! delete the socket file
3235 0 : IF (file_exists(TRIM(hostname))) THEN
3236 0 : CALL remove_socket_file(TRIM(hostname)//C_NULL_CHAR)
3237 : END IF
3238 : END IF
3239 :
3240 0 : CALL timestop(handle)
3241 :
3242 0 : END SUBROUTINE finalize_socket
3243 :
3244 : ! **************************************************************************************************
3245 : !> \brief Sends the two-electron integrals to the client vie the socket
3246 : !> \param client_fd the client file descriptor
3247 : !> \param active_space_env active space environment
3248 : !> \param para_env parallel environment
3249 : ! **************************************************************************************************
3250 0 : SUBROUTINE send_eri_to_client(client_fd, active_space_env, para_env)
3251 : INTEGER, INTENT(IN) :: client_fd
3252 : TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3253 : TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3254 :
3255 : CHARACTER(len=*), PARAMETER :: routineN = 'send_eri_to_client'
3256 : INTEGER, PARAMETER :: header_len = 12
3257 :
3258 : CHARACTER(len=default_string_length) :: header
3259 : INTEGER :: handle, iw
3260 : LOGICAL :: ionode
3261 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eri_aa, eri_ab, eri_bb, s_ab
3262 : TYPE(cp_logger_type), POINTER :: logger
3263 :
3264 0 : CALL timeset(routineN, handle)
3265 :
3266 0 : logger => cp_get_default_logger()
3267 0 : iw = cp_logger_get_default_io_unit(logger)
3268 0 : ionode = para_env%is_source()
3269 :
3270 0 : ALLOCATE (eri_aa(active_space_env%nmo_active**4))
3271 0 : CALL eri_to_array(active_space_env%eri, eri_aa, active_space_env%active_orbitals, 1, 1)
3272 0 : IF (active_space_env%nspins == 2) THEN
3273 0 : ALLOCATE (eri_ab(active_space_env%nmo_active**4))
3274 0 : CALL eri_to_array(active_space_env%eri, eri_ab, active_space_env%active_orbitals, 1, 2)
3275 0 : ALLOCATE (eri_bb(active_space_env%nmo_active**4))
3276 0 : CALL eri_to_array(active_space_env%eri, eri_bb, active_space_env%active_orbitals, 2, 2)
3277 : ! get the overlap_ab matrix into Fortran array
3278 0 : ALLOCATE (s_ab(active_space_env%nmo_active**2))
3279 : ASSOCIATE (act_indices_a => active_space_env%active_orbitals(:, 1), &
3280 : act_indices_b => active_space_env%active_orbitals(:, 2))
3281 0 : CALL subspace_matrix_to_array(active_space_env%sab_sub(1), s_ab, act_indices_a, act_indices_b)
3282 : END ASSOCIATE
3283 : END IF
3284 :
3285 : ! ask the status of the client
3286 0 : IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3287 : DO
3288 0 : header = ""
3289 0 : CALL para_env%sync()
3290 0 : IF (ionode) THEN
3291 : ! IF (iw > 0) WRITE(iw, *) "@SERVER: Waiting for messages..."
3292 0 : CALL readbuffer(client_fd, header, header_len)
3293 : END IF
3294 0 : CALL para_env%bcast(header, para_env%source)
3295 :
3296 : ! IF (iw > 0) WRITE(iw, *) "@SERVER: Message from client: ", TRIM(header)
3297 :
3298 0 : IF (TRIM(header) == "READY") THEN
3299 : ! if the client is ready, send the data
3300 0 : CALL para_env%sync()
3301 0 : IF (ionode) THEN
3302 0 : CALL writebuffer(client_fd, "TWOBODY ", header_len)
3303 0 : CALL writebuffer(client_fd, active_space_env%nspins)
3304 0 : CALL writebuffer(client_fd, active_space_env%nmo_active)
3305 0 : CALL writebuffer(client_fd, active_space_env%nelec_active)
3306 0 : CALL writebuffer(client_fd, active_space_env%multiplicity)
3307 : ! send the alpha component
3308 0 : CALL writebuffer(client_fd, eri_aa, SIZE(eri_aa))
3309 : ! send the beta part for unrestricted calculations
3310 0 : IF (active_space_env%nspins == 2) THEN
3311 0 : CALL writebuffer(client_fd, eri_ab, SIZE(eri_ab))
3312 0 : CALL writebuffer(client_fd, eri_bb, SIZE(eri_bb))
3313 0 : CALL writebuffer(client_fd, s_ab, SIZE(s_ab))
3314 : END IF
3315 : END IF
3316 0 : ELSE IF (TRIM(header) == "RECEIVED") THEN
3317 : EXIT
3318 : END IF
3319 : END DO
3320 :
3321 0 : DEALLOCATE (eri_aa)
3322 0 : IF (active_space_env%nspins == 2) THEN
3323 0 : DEALLOCATE (eri_ab)
3324 0 : DEALLOCATE (eri_bb)
3325 0 : DEALLOCATE (s_ab)
3326 : END IF
3327 :
3328 0 : CALL para_env%sync()
3329 :
3330 0 : CALL timestop(handle)
3331 :
3332 0 : END SUBROUTINE send_eri_to_client
3333 :
3334 : ! **************************************************************************************************
3335 : !> \brief Sends the one-electron embedding potential and the inactive energy to the client
3336 : !> \param client_fd the client file descriptor
3337 : !> \param active_space_env active space environment
3338 : !> \param para_env parallel environment
3339 : ! **************************************************************************************************
3340 0 : SUBROUTINE send_fock_to_client(client_fd, active_space_env, para_env)
3341 : INTEGER, INTENT(IN) :: client_fd
3342 : TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3343 : TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3344 :
3345 : CHARACTER(len=*), PARAMETER :: routineN = 'send_fock_to_client'
3346 : INTEGER, PARAMETER :: header_len = 12
3347 :
3348 : CHARACTER(len=default_string_length) :: header
3349 : INTEGER :: handle, iw
3350 : LOGICAL :: debug, ionode
3351 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: fock_a, fock_b, p_act_mo_a, p_act_mo_b
3352 : TYPE(cp_logger_type), POINTER :: logger
3353 :
3354 0 : CALL timeset(routineN, handle)
3355 :
3356 : ! Set to .TRUE. to activate debug output
3357 0 : debug = .FALSE.
3358 :
3359 0 : logger => cp_get_default_logger()
3360 0 : iw = cp_logger_get_default_io_unit(logger)
3361 0 : ionode = para_env%is_source()
3362 :
3363 0 : ALLOCATE (p_act_mo_a(active_space_env%nmo_active**2))
3364 0 : ALLOCATE (fock_a(active_space_env%nmo_active**2))
3365 0 : IF (active_space_env%nspins == 2) THEN
3366 0 : ALLOCATE (p_act_mo_b(active_space_env%nmo_active**2))
3367 0 : ALLOCATE (fock_b(active_space_env%nmo_active**2))
3368 : END IF
3369 :
3370 : ! get the fock matrix into Fortran arrays
3371 : ASSOCIATE (act_indices => active_space_env%active_orbitals(:, 1))
3372 0 : CALL subspace_matrix_to_array(active_space_env%fock_sub(1), fock_a, act_indices, act_indices)
3373 : END ASSOCIATE
3374 :
3375 0 : IF (active_space_env%nspins == 2) THEN
3376 : ASSOCIATE (act_indices => active_space_env%active_orbitals(:, 2))
3377 0 : CALL subspace_matrix_to_array(active_space_env%fock_sub(2), fock_b, act_indices, act_indices)
3378 : END ASSOCIATE
3379 : END IF
3380 :
3381 : ! ask the status of the client
3382 0 : IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3383 : DO
3384 0 : header = ""
3385 :
3386 0 : CALL para_env%sync()
3387 0 : IF (ionode) THEN
3388 : IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Waiting for messages..."
3389 0 : CALL readbuffer(client_fd, header, header_len)
3390 : END IF
3391 0 : CALL para_env%bcast(header, para_env%source)
3392 :
3393 : IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Message from client: ", TRIM(header)
3394 :
3395 0 : IF (TRIM(header) == "READY") THEN
3396 : ! if the client is ready, send the data
3397 0 : CALL para_env%sync()
3398 0 : IF (ionode) THEN
3399 0 : CALL writebuffer(client_fd, "ONEBODY ", header_len)
3400 0 : CALL writebuffer(client_fd, active_space_env%energy_inactive)
3401 : ! send the alpha component
3402 0 : CALL writebuffer(client_fd, fock_a, SIZE(fock_a))
3403 : ! send the beta part for unrestricted calculations
3404 0 : IF (active_space_env%nspins == 2) THEN
3405 0 : CALL writebuffer(client_fd, fock_b, SIZE(fock_b))
3406 : END IF
3407 : END IF
3408 :
3409 0 : ELSE IF (TRIM(header) == "HAVEDATA") THEN
3410 : ! qiskit has data to transfer, let them know we want it and wait for it
3411 0 : CALL para_env%sync()
3412 0 : IF (ionode) THEN
3413 : IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Qiskit has data to transfer"
3414 0 : CALL writebuffer(client_fd, "GETDENSITY ", header_len)
3415 :
3416 : ! read the active energy and density
3417 0 : CALL readbuffer(client_fd, active_space_env%energy_active)
3418 0 : CALL readbuffer(client_fd, p_act_mo_a, SIZE(p_act_mo_a))
3419 0 : IF (active_space_env%nspins == 2) THEN
3420 0 : CALL readbuffer(client_fd, p_act_mo_b, SIZE(p_act_mo_b))
3421 : END IF
3422 : END IF
3423 :
3424 : ! broadcast the data to all processors
3425 0 : CALL para_env%bcast(active_space_env%energy_active, para_env%source)
3426 0 : CALL para_env%bcast(p_act_mo_a, para_env%source)
3427 0 : IF (active_space_env%nspins == 2) THEN
3428 0 : CALL para_env%bcast(p_act_mo_b, para_env%source)
3429 : END IF
3430 :
3431 : ! update total and reference energies in active space enviornment
3432 0 : active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3433 :
3434 : ! update the active density matrix in the active space environment
3435 0 : CALL update_active_density(p_act_mo_a, active_space_env, 1)
3436 0 : IF (active_space_env%nspins == 2) THEN
3437 0 : CALL update_active_density(p_act_mo_b, active_space_env, 2)
3438 : END IF
3439 :
3440 : ! the non-iterative part is done, we can continue
3441 : EXIT
3442 : END IF
3443 :
3444 : END DO
3445 :
3446 0 : DEALLOCATE (p_act_mo_a)
3447 0 : DEALLOCATE (fock_a)
3448 0 : IF (active_space_env%nspins == 2) THEN
3449 0 : DEALLOCATE (p_act_mo_b)
3450 0 : DEALLOCATE (fock_b)
3451 : END IF
3452 :
3453 0 : CALL para_env%sync()
3454 :
3455 0 : CALL timestop(handle)
3456 :
3457 0 : END SUBROUTINE send_fock_to_client
3458 : #endif
3459 :
3460 0 : END MODULE qs_active_space_methods
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