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qs_active_space_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Determine active space Hamiltonian
10!> \par History
11!> 04.2016 created [JGH]
12!> \author JGH
13! **************************************************************************************************
14MODULE 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 fci_solver, manual_selection, mao_projection, no_solver, qiskit_solver, wannier_projection, &
66 eri_poisson_analytic, eri_poisson_periodic, eri_poisson_mt, high_spin_roks
67 USE kpoint_types, ONLY: get_kpoint_info, kpoint_type
68 USE input_section_types, ONLY: section_vals_get, section_vals_get_subs_vals, &
69 section_vals_set_subs_vals, section_vals_type, &
70 section_vals_val_get, &
71 section_vals_val_set
72 USE iso_c_binding, ONLY: c_null_char
73 USE kinds, ONLY: default_path_length, &
74 default_string_length, &
75 dp, &
76 int_8
77 USE hfx_types, ONLY: hfx_create, hfx_release
78 USE machine, ONLY: m_walltime, m_flush
79 USE mathlib, ONLY: diamat_all
80 USE mathconstants, ONLY: fourpi, twopi, pi, rootpi
81 USE memory_utilities, ONLY: reallocate
82 USE message_passing, ONLY: mp_comm_type, &
83 mp_para_env_type, &
84 mp_para_env_release
85 USE mp2_gpw, ONLY: create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
86 USE mt_util, ONLY: mt0d
87 USE parallel_gemm_api, ONLY: parallel_gemm
88 USE particle_list_types, ONLY: particle_list_type
89 USE particle_types, ONLY: particle_type
90 USE periodic_table, ONLY: ptable
91 USE physcon, ONLY: angstrom, bohr
92 USE preconditioner_types, ONLY: preconditioner_type
93 USE pw_env_methods, ONLY: pw_env_create, &
94 pw_env_rebuild
95 USE pw_env_types, ONLY: pw_env_get, &
96 pw_env_release, &
97 pw_env_type
98 USE pw_methods, ONLY: pw_integrate_function, &
99 pw_multiply, &
100 pw_multiply_with, &
101 pw_transfer, &
102 pw_zero, pw_integral_ab, pw_scale, &
103 pw_gauss_damp, pw_compl_gauss_damp
104 USE pw_poisson_methods, ONLY: pw_poisson_rebuild, &
105 pw_poisson_solve
106 USE pw_poisson_types, ONLY: analytic0d, &
107 periodic3d, &
108 greens_fn_type, &
109 pw_poisson_analytic, &
110 pw_poisson_periodic, &
111 pw_poisson_type
112 USE pw_pool_types, ONLY: &
113 pw_pool_type
114 USE pw_types, ONLY: &
115 pw_c1d_gs_type, &
116 pw_r3d_rs_type
117 USE qcschema, ONLY: qcschema_env_create, &
118 qcschema_env_release, &
119 qcschema_to_hdf5, &
120 qcschema_type
121 USE qs_active_space_fci, ONLY: solve_active_space_fci
122 USE qs_active_space_types, ONLY: active_space_type, &
123 create_active_space_type, &
124 csr_idx_from_combined, &
125 csr_idx_to_combined, &
126 eri_type, &
127 eri_type_eri_element_func
128 USE qs_active_space_mixing, ONLY: active_space_mixing_label, &
129 initialize_active_space_mixing, &
130 update_active_density
131 USE qs_active_space_utils, ONLY: eri_to_array, &
132 subspace_matrix_to_array
133 USE qs_collocate_density, ONLY: calculate_wavefunction
134 USE qs_density_matrices, ONLY: calculate_density_matrix
135 USE qs_energy_types, ONLY: qs_energy_type
136 USE qs_environment_types, ONLY: get_qs_env, &
137 qs_environment_type, &
138 set_qs_env
139 USE qs_integrate_potential, ONLY: integrate_v_rspace
140 USE qs_kind_types, ONLY: qs_kind_type
141 USE qs_ks_methods, ONLY: qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
142 evaluate_core_matrix_traces
143 USE qs_ks_types, ONLY: qs_ks_did_change, &
144 qs_ks_env_type, set_ks_env
145 USE qs_mo_io, ONLY: write_mo_set_to_output_unit
146 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
147 USE qs_mo_types, ONLY: allocate_mo_set, &
148 get_mo_set, &
149 init_mo_set, &
150 mo_set_type
151 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type, release_neighbor_list_sets
152 USE qs_ot_eigensolver, ONLY: ot_eigensolver
153 USE qs_rho_methods, ONLY: qs_rho_update_rho
154 USE qs_rho_types, ONLY: qs_rho_get, &
155 qs_rho_type
156 USE qs_subsys_types, ONLY: qs_subsys_get, &
157 qs_subsys_type
158 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
159 USE scf_control_types, ONLY: scf_control_type
160#ifndef __NO_SOCKETS
161 USE sockets_interface, ONLY: accept_socket, &
162 close_socket, &
163 listen_socket, &
164 open_bind_socket, &
165 readbuffer, &
166 remove_socket_file, &
167 writebuffer
168#endif
169 USE task_list_methods, ONLY: generate_qs_task_list
170 USE task_list_types, ONLY: allocate_task_list, &
171 deallocate_task_list, &
172 task_list_type
173 USE util, ONLY: get_limit
174#include "./base/base_uses.f90"
175
176 IMPLICIT NONE
177 PRIVATE
178
179 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_active_space_methods'
180
181 PUBLIC :: active_space_main
182
183 TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_print
184 INTEGER :: unit_nr = -1, bra_start = -1, ket_start = -1
185 CONTAINS
186 PROCEDURE :: func => eri_fcidump_print_func
187 END TYPE eri_fcidump_print
188
189 TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_checksum
190 INTEGER :: bra_start = 0, ket_start = 0
191 REAL(KIND=dp) :: checksum = 0.0_dp
192 CONTAINS
193 PROCEDURE, PASS :: set => eri_fcidump_set
194 PROCEDURE :: func => eri_fcidump_checksum_func
195 END TYPE eri_fcidump_checksum
196
197CONTAINS
198
199! **************************************************************************************************
200!> \brief Sets the starting indices of the bra and ket.
201!> \param this object reference
202!> \param bra_start starting index of the bra
203!> \param ket_start starting index of the ket
204! **************************************************************************************************
205 SUBROUTINE eri_fcidump_set(this, bra_start, ket_start)
206 CLASS(eri_fcidump_checksum) :: this
207 INTEGER, INTENT(IN) :: bra_start, ket_start
208 this%bra_start = bra_start
209 this%ket_start = ket_start
210 END SUBROUTINE eri_fcidump_set
211
212! **************************************************************************************************
213!> \brief Main method for determining the active space Hamiltonian
214!> \param qs_env ...
215! **************************************************************************************************
216 SUBROUTINE active_space_main(qs_env)
217 TYPE(qs_environment_type), POINTER :: qs_env
218
219 CHARACTER(len=*), PARAMETER :: routinen = 'active_space_main'
220
221 CHARACTER(len=10) :: cshell, lnam(5)
222 CHARACTER(len=default_path_length) :: qcschema_filename
223 CHARACTER(LEN=default_string_length) :: basis_type, kp_scheme
224 INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
225 ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
226 nelec_active, nelec_inactive, nelec_total, nkp, nmo, nmo_active, nmo_available, &
227 nmo_inactive, nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
228 INTEGER, DIMENSION(5) :: nshell
229 INTEGER, DIMENSION(:), POINTER :: invals
230 LOGICAL :: do_ddapc, do_kpoints, ex_omega, &
231 ex_operator, ex_perd, ex_rcut, &
232 explicit, stop_after_print, store_wfn, &
233 use_real_wfn
234 REAL(kind=dp) :: eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, eri_op_omega, &
235 eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
236 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
237 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virtual
238 TYPE(active_space_type), POINTER :: active_space_env
239 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
240 TYPE(cell_type), POINTER :: cell
241 TYPE(cp_blacs_env_type), POINTER :: context
242 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
243 TYPE(cp_fm_type) :: fm_dummy, mo_virtual
244 TYPE(cp_fm_type), POINTER :: fm_target_active, fm_target_inactive, &
245 fmat, mo_coeff, mo_ref, mo_target
246 TYPE(cp_logger_type), POINTER :: logger
247 TYPE(dbcsr_csr_type), POINTER :: eri_mat
248 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, rho_ao, s_matrix
249 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix_kp, rho_ao_kp, s_matrix_kp
250 TYPE(dbcsr_type), POINTER :: denmat
251 TYPE(dft_control_type), POINTER :: dft_control
252 TYPE(kpoint_type), POINTER :: kpoints
253 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
254 TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
255 TYPE(mp_para_env_type), POINTER :: para_env
256 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
257 TYPE(preconditioner_type), POINTER :: local_preconditioner
258 TYPE(qcschema_type) :: qcschema_env
259 TYPE(qs_energy_type), POINTER :: energy
260 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
261 TYPE(qs_ks_env_type), POINTER :: ks_env
262 TYPE(qs_rho_type), POINTER :: rho
263 TYPE(scf_control_type), POINTER :: scf_control
264 TYPE(section_vals_type), POINTER :: adiabatic_rescaling, as_input, &
265 hfx_section, input, loc_print, &
266 loc_section, print_orb, xc_section
267
268 !--------------------------------------------------------------------------------------------!
269
270 CALL get_qs_env(qs_env, input=input)
271 as_input => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE")
272 CALL section_vals_get(as_input, explicit=explicit)
273 IF (.NOT. explicit) RETURN
274 CALL timeset(routinen, handle)
275
276 logger => cp_get_default_logger()
277 iw = cp_logger_get_default_io_unit(logger)
278
279 IF (iw > 0) THEN
280 WRITE (iw, '(/,T2,A)') &
281 '!-----------------------------------------------------------------------------!'
282 WRITE (iw, '(T26,A)') "Active Space Embedding Module"
283 WRITE (iw, '(T2,A)') &
284 '!-----------------------------------------------------------------------------!'
285 END IF
286
287 ! k-points?
288 NULLIFY (kpoints)
289 CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control, kpoints=kpoints)
290 IF (do_kpoints) THEN
291 IF (.NOT. ASSOCIATED(kpoints)) &
292 CALL cp_abort(__location__, "Missing Gamma-point environment for active space module")
293 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme, nkp=nkp, use_real_wfn=use_real_wfn)
294 IF (trim(kp_scheme) /= "GAMMA" .OR. nkp /= 1 .OR. .NOT. use_real_wfn) THEN
295 CALL cp_abort(__location__, &
296 "Only Gamma-point DFT%KPOINTS are supported in the active space module")
297 END IF
298 IF (.NOT. ASSOCIATED(kpoints%kp_env)) &
299 CALL cp_abort(__location__, "Missing Gamma-point environment for active space module")
300 IF (.NOT. ASSOCIATED(kpoints%kp_env(1)%kpoint_env)) &
301 CALL cp_abort(__location__, "Missing Gamma-point environment for active space module")
302 IF (.NOT. ASSOCIATED(kpoints%kp_env(1)%kpoint_env%mos)) &
303 CALL cp_abort(__location__, "Missing Gamma-point MOs for active space module")
304 END IF
305
306 ! adiabatic rescaling?
307 adiabatic_rescaling => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
308 CALL section_vals_get(adiabatic_rescaling, explicit=explicit)
309 IF (explicit) THEN
310 CALL cp_abort(__location__, "Adiabatic rescaling not supported in active space module")
311 END IF
312
313 ! Setup the possible usage of DDAPC charges
314 do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
315 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
316 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
317 qs_env%cp_ddapc_ewald%do_solvation
318 IF (do_ddapc) THEN
319 CALL cp_abort(__location__, "DDAPC charges are not supported in the active space module")
320 END IF
321 IF (dft_control%do_sccs) THEN
322 CALL cp_abort(__location__, "SCCS is not supported in the active space module")
323 END IF
324 IF (dft_control%correct_surf_dip) THEN
325 IF (dft_control%surf_dip_correct_switch) THEN
326 CALL cp_abort(__location__, "Surface dipole correction not supported in the AS module")
327 END IF
328 END IF
329 IF (dft_control%smeagol_control%smeagol_enabled) THEN
330 CALL cp_abort(__location__, "SMEAGOL is not supported in the active space module")
331 END IF
332 IF (dft_control%qs_control%do_kg) THEN
333 CALL cp_abort(__location__, "KG correction not supported in the active space module")
334 END IF
335
336 NULLIFY (active_space_env)
337 CALL create_active_space_type(active_space_env)
338 active_space_env%energy_total = 0.0_dp
339 active_space_env%energy_ref = 0.0_dp
340 active_space_env%energy_inactive = 0.0_dp
341 active_space_env%energy_active = 0.0_dp
342
343 ! input options
344
345 ! figure out what needs to be printed/stored
346 IF (btest(cp_print_key_should_output(logger%iter_info, as_input, "FCIDUMP"), cp_p_file)) THEN
347 active_space_env%fcidump = .true.
348 END IF
349
350 CALL section_vals_val_get(as_input, "QCSCHEMA", c_val=qcschema_filename, explicit=explicit)
351 IF (explicit) THEN
352 active_space_env%qcschema = .true.
353 active_space_env%qcschema_filename = qcschema_filename
354 END IF
355
356 CALL section_vals_val_get(as_input, "ACTIVE_ELECTRONS", i_val=nelec_active)
357 CALL get_qs_env(qs_env, nelectron_total=nelec_total)
358
359 IF (nelec_active <= 0) cpabort("Specify a positive number of active electrons.")
360 IF (nelec_active > nelec_total) cpabort("More active electrons than total electrons.")
361
362 nelec_inactive = nelec_total - nelec_active
363 IF (mod(nelec_inactive, 2) /= 0) THEN
364 cpabort("The remaining number of inactive electrons has to be even.")
365 END IF
366
367 IF (iw > 0) THEN
368 WRITE (iw, '(T3,A,T70,I10)') "Total number of electrons", nelec_total
369 WRITE (iw, '(T3,A,T70,I10)') "Number of inactive electrons", nelec_inactive
370 WRITE (iw, '(T3,A,T70,I10)') "Number of active electrons", nelec_active
371 END IF
372
373 CALL get_qs_env(qs_env, dft_control=dft_control)
374 nspins = dft_control%nspins
375
376 active_space_env%nelec_active = nelec_active
377 active_space_env%nelec_inactive = nelec_inactive
378 active_space_env%nelec_total = nelec_total
379 active_space_env%nspins = nspins
380 active_space_env%multiplicity = dft_control%multiplicity
381 active_space_env%restricted_orbitals = dft_control%roks
382
383 ! define the active/inactive space orbitals
384 CALL section_vals_val_get(as_input, "ACTIVE_ORBITALS", explicit=explicit, i_val=nmo_active)
385 IF (.NOT. explicit) THEN
386 CALL cp_abort(__location__, "Number of Active Orbitals has to be specified.")
387 END IF
388 active_space_env%nmo_active = nmo_active
389 ! this is safe because nelec_inactive is always even
390 nmo_inactive = nelec_inactive/2
391 active_space_env%nmo_inactive = nmo_inactive
392
393 CALL initialize_active_space_mixing(active_space_env, as_input)
394
395 CALL section_vals_val_get(as_input, "ORBITAL_SELECTION", i_val=mselect)
396 IF (iw > 0) THEN
397 SELECT CASE (mselect)
398 CASE DEFAULT
399 cpabort("Unknown orbital selection method")
400 CASE (casci_canonical)
401 WRITE (iw, '(/,T3,A)') &
402 "Active space orbitals selected using energy ordered canonical orbitals"
403 CASE (wannier_projection)
404 WRITE (iw, '(/,T3,A)') &
405 "Active space orbitals selected using projected Wannier orbitals"
406 CASE (mao_projection)
407 WRITE (iw, '(/,T3,A)') &
408 "Active space orbitals selected using modified atomic orbitals (MAO)"
409 CASE (manual_selection)
410 WRITE (iw, '(/,T3,A)') &
411 "Active space orbitals selected manually"
412 END SELECT
413
414 WRITE (iw, '(T3,A,T70,I10)') "Number of inactive orbitals", nmo_inactive
415 WRITE (iw, '(T3,A,T70,I10)') "Number of active orbitals", nmo_active
416 END IF
417
418 ! get projection spaces
419 CALL section_vals_val_get(as_input, "SUBSPACE_ATOM", i_val=iatom, explicit=explicit)
420 IF (explicit) THEN
421 CALL get_qs_env(qs_env, natom=natom)
422 IF (iatom <= 0 .OR. iatom > natom) THEN
423 IF (iw > 0) THEN
424 WRITE (iw, '(/,T3,A,I3)') "ERROR: SUBSPACE_ATOM number is not valid", iatom
425 END IF
426 cpabort("Select a valid SUBSPACE_ATOM")
427 END IF
428 END IF
429 CALL section_vals_val_get(as_input, "SUBSPACE_SHELL", c_val=cshell, explicit=explicit)
430 nshell = 0
431 lnam = ""
432 IF (explicit) THEN
433 cshell = adjustl(cshell)
434 n1 = 1
435 DO i = 1, 5
436 ishell = i
437 IF (cshell(n1:n1) == " ") THEN
438 ishell = ishell - 1
439 EXIT
440 END IF
441 READ (cshell(n1:), "(I1,A1)") nshell(i), lnam(i)
442 n1 = n1 + 2
443 END DO
444 END IF
445
446 ! generate orbitals
447 SELECT CASE (mselect)
448 CASE DEFAULT
449 cpabort("Unknown orbital selection method")
450 CASE (casci_canonical)
451 IF (do_kpoints) THEN
452 mos => kpoints%kp_env(1)%kpoint_env%mos(1, :)
453 ELSE
454 CALL get_qs_env(qs_env, mos=mos)
455 END IF
456
457 ! total number of occupied orbitals, i.e. inactive plus active MOs
458 nmo_occ = nmo_inactive + nmo_active
459
460 ! set inactive orbital indices, these are trivially 1...nmo_inactive
461 ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
462 DO ispin = 1, nspins
463 DO i = 1, nmo_inactive
464 active_space_env%inactive_orbitals(i, ispin) = i
465 END DO
466 END DO
467
468 ! set active orbital indices, these are shifted by nmo_inactive
469 ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
470 DO ispin = 1, nspins
471 DO i = 1, nmo_active
472 active_space_env%active_orbitals(i, ispin) = nmo_inactive + i
473 END DO
474 END DO
475
476 ! allocate and initialize inactive and active mo coefficients.
477 ! These are stored in a data structure for the full occupied space:
478 ! for inactive mos, the active subset is set to zero, vice versa for the active mos
479 ! TODO: allocate data structures only for the eaxct number MOs
480 maxocc = 2.0_dp
481 IF (nspins > 1) maxocc = 1.0_dp
482 ALLOCATE (active_space_env%mos_active(nspins))
483 ALLOCATE (active_space_env%mos_inactive(nspins))
484 DO ispin = 1, nspins
485 CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
486 CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
487 ! the right number of active electrons per spin channel is initialized further down
488 CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, nmo_occ, 0, 0.0_dp, maxocc, 0.0_dp)
489 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
490 nrow_global=nrow_global, ncol_global=nmo_occ)
491 CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
492 CALL cp_fm_struct_release(fm_struct_tmp)
493 IF (nspins == 2) THEN
494 nel = nelec_inactive/2
495 ELSE
496 nel = nelec_inactive
497 END IF
498 CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, nmo_occ, nel, &
499 REAL(nel, kind=dp), maxocc, 0.0_dp)
500 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
501 nrow_global=nrow_global, ncol_global=nmo_occ)
502 CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
503 CALL cp_fm_struct_release(fm_struct_tmp)
504 END DO
505
506 ! create canonical orbitals
507 CALL get_qs_env(qs_env, scf_control=scf_control)
508 IF (dft_control%roks .AND. scf_control%roks_scheme /= high_spin_roks) THEN
509 CALL cp_abort(__location__, &
510 "Only high-spin ROKS is supported for ACTIVE_SPACE FCI; "// &
511 "general ROKS MO definitions are not implemented.")
512 ELSE
513 IF (dft_control%do_admm) THEN
514 IF (dft_control%do_admm_mo) THEN
515 cpabort("ADMM currently possible only with purification none_dm")
516 END IF
517 END IF
518
519 ALLOCATE (eigenvalues(nmo_occ, nspins))
520 eigenvalues = 0.0_dp
521 IF (do_kpoints) THEN
522 CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix_kp, matrix_s_kp=s_matrix_kp, &
523 scf_control=scf_control)
524 ks_matrix => ks_matrix_kp(:, 1)
525 s_matrix => s_matrix_kp(:, 1)
526 ELSE
527 CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
528 END IF
529
530 ! calculate virtual MOs and copy inactive and active orbitals
531 IF (iw > 0) THEN
532 WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
533 END IF
534 DO ispin = 1, nspins
535 ! nmo_available is the number of MOs available from the SCF calculation:
536 ! this is at least the number of occupied orbitals in the SCF, plus
537 ! any number of added MOs (virtuals) requested in the SCF section
538 CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nmo=nmo_available)
539
540 ! calculate how many extra MOs we still have to compute
541 nmo_virtual = nmo_occ - nmo_available
542 nmo_virtual = max(nmo_virtual, 0)
543
544 NULLIFY (evals_virtual)
545 ALLOCATE (evals_virtual(nmo_virtual))
546
547 CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
548 nrow_global=nrow_global)
549
550 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
551 nrow_global=nrow_global, ncol_global=nmo_virtual)
552 CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
553 CALL cp_fm_struct_release(fm_struct_tmp)
554 CALL cp_fm_init_random(mo_virtual, nmo_virtual)
555
556 NULLIFY (local_preconditioner)
557
558 ! compute missing virtual MOs
559 CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
560 matrix_c_fm=mo_virtual, matrix_orthogonal_space_fm=mo_ref, &
561 eps_gradient=scf_control%eps_lumos, &
562 preconditioner=local_preconditioner, &
563 iter_max=scf_control%max_iter_lumos, &
564 size_ortho_space=nmo_available)
565
566 ! get the eigenvalues
567 CALL calculate_subspace_eigenvalues(mo_virtual, ks_matrix(ispin)%matrix, evals_virtual)
568
569 ! we need to send the copy of MOs to preserve the sign
570 CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
571 CALL cp_fm_to_fm(mo_ref, fm_dummy)
572 CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
573 evals_arg=eigenvalues(:, ispin), do_rotation=.true.)
574
575 ! copy inactive orbitals
576 mo_set => active_space_env%mos_inactive(ispin)
577 CALL get_mo_set(mo_set, mo_coeff=mo_target)
578 DO i = 1, SIZE(active_space_env%inactive_orbitals, 1)
579 m = active_space_env%inactive_orbitals(i, ispin)
580 CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
581 mo_set%eigenvalues(m) = eigenvalues(m, ispin)
582 IF (nspins > 1) THEN
583 mo_set%occupation_numbers(m) = 1.0
584 ELSE
585 mo_set%occupation_numbers(m) = 2.0
586 END IF
587 END DO
588
589 ! copy active orbitals
590 mo_set => active_space_env%mos_active(ispin)
591 CALL get_mo_set(mo_set, mo_coeff=mo_target)
592 ! for mult > 1, put the polarized electrons in the alpha channel
593 IF (nspins == 2) THEN
594 IF (ispin == 1) THEN
595 nel = (nelec_active + active_space_env%multiplicity - 1)/2
596 ELSE
597 nel = (nelec_active - active_space_env%multiplicity + 1)/2
598 END IF
599 ELSE
600 nel = nelec_active
601 END IF
602 mo_set%nelectron = nel
603 mo_set%n_el_f = real(nel, kind=dp)
604 DO i = 1, nmo_active
605 m = active_space_env%active_orbitals(i, ispin)
606 IF (m > nmo_available) THEN
607 CALL cp_fm_to_fm(mo_virtual, mo_target, 1, m - nmo_available, m)
608 eigenvalues(m, ispin) = evals_virtual(m - nmo_available)
609 mo_set%occupation_numbers(m) = 0.0
610 ELSE
611 CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
612 mo_set%occupation_numbers(m) = mos(ispin)%occupation_numbers(m)
613 END IF
614 mo_set%eigenvalues(m) = eigenvalues(m, ispin)
615 END DO
616 ! Release
617 DEALLOCATE (evals_virtual)
618 CALL cp_fm_release(fm_dummy)
619 CALL cp_fm_release(mo_virtual)
620 END DO
621
622 IF (iw > 0) THEN
623 DO ispin = 1, nspins
624 WRITE (iw, '(/,T3,A,I3,T66,A)') "Canonical Orbital Selection for spin", ispin, &
625 "[atomic units]"
626 DO i = 1, nmo_inactive, 4
627 jm = min(3, nmo_inactive - i)
628 WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [I]", j=0, jm)
629 END DO
630 DO i = nmo_inactive + 1, nmo_inactive + nmo_active, 4
631 jm = min(3, nmo_inactive + nmo_active - i)
632 WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [A]", j=0, jm)
633 END DO
634 WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
635 DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
636 jm = min(3, SIZE(active_space_env%active_orbitals, 1) - i)
637 WRITE (iw, '(T3,4(I4))') (active_space_env%active_orbitals(i + j, ispin), j=0, jm)
638 END DO
639 END DO
640 END IF
641 DEALLOCATE (eigenvalues)
642 END IF
643
644 CASE (manual_selection)
645 ! create canonical orbitals
646 IF (dft_control%roks) THEN
647 CALL cp_abort(__location__, &
648 "Manual ACTIVE_SPACE orbital selection is not supported for ROKS; "// &
649 "use canonical high-spin ROKS.")
650 ELSE
651 IF (dft_control%do_admm) THEN
652 ! For admm_mo, the auxiliary density is computed from the MOs, which never change
653 ! in the rs-dft embedding, therefore the energy is wrong as the LR HFX never changes.
654 ! For admm_dm, the auxiliary density is computed from the density matrix, which is
655 ! updated at each iteration and therefore works.
656 IF (dft_control%do_admm_mo) THEN
657 cpabort("ADMM currently possible only with purification none_dm")
658 END IF
659 END IF
660
661 CALL section_vals_val_get(as_input, "ACTIVE_ORBITAL_INDICES", explicit=explicit, i_vals=invals)
662 IF (.NOT. explicit) THEN
663 CALL cp_abort(__location__, "Manual orbital selection requires to explicitly "// &
664 "set the active orbital indices via ACTIVE_ORBITAL_INDICES")
665 END IF
666
667 IF (nspins == 1) THEN
668 cpassert(SIZE(invals) == nmo_active)
669 ELSE
670 cpassert(SIZE(invals) == 2*nmo_active)
671 END IF
672 ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
673 ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
674
675 DO ispin = 1, nspins
676 DO i = 1, nmo_active
677 active_space_env%active_orbitals(i, ispin) = invals(i + (ispin - 1)*nmo_active)
678 END DO
679 END DO
680
681 IF (do_kpoints) THEN
682 mos => kpoints%kp_env(1)%kpoint_env%mos(1, :)
683 ELSE
684 CALL get_qs_env(qs_env, mos=mos)
685 END IF
686
687 ! include MOs up to the largest index in the list
688 max_orb_ind = maxval(invals)
689 maxocc = 2.0_dp
690 IF (nspins > 1) maxocc = 1.0_dp
691 ALLOCATE (active_space_env%mos_active(nspins))
692 ALLOCATE (active_space_env%mos_inactive(nspins))
693 DO ispin = 1, nspins
694 ! init active orbitals
695 CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
696 CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
697 CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, max_orb_ind, 0, 0.0_dp, maxocc, 0.0_dp)
698 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
699 nrow_global=nrow_global, ncol_global=max_orb_ind)
700 CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
701 CALL cp_fm_struct_release(fm_struct_tmp)
702
703 ! init inactive orbitals
704 IF (nspins == 2) THEN
705 nel = nelec_inactive/2
706 ELSE
707 nel = nelec_inactive
708 END IF
709 CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, max_orb_ind, nel, real(nel, kind=dp), maxocc, 0.0_dp)
710 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
711 nrow_global=nrow_global, ncol_global=max_orb_ind)
712 CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
713 ! small hack: set the correct inactive occupations down below
714 active_space_env%mos_inactive(ispin)%occupation_numbers = 0.0_dp
715 CALL cp_fm_struct_release(fm_struct_tmp)
716 END DO
717
718 ALLOCATE (eigenvalues(max_orb_ind, nspins))
719 eigenvalues = 0.0_dp
720 IF (do_kpoints) THEN
721 CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix_kp, matrix_s_kp=s_matrix_kp, &
722 scf_control=scf_control)
723 ks_matrix => ks_matrix_kp(:, 1)
724 s_matrix => s_matrix_kp(:, 1)
725 ELSE
726 CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
727 END IF
728
729 ! calculate virtual MOs and copy inactive and active orbitals
730 IF (iw > 0) THEN
731 WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
732 END IF
733 DO ispin = 1, nspins
734 CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nmo=nmo_available)
735 nmo_virtual = max_orb_ind - nmo_available
736 nmo_virtual = max(nmo_virtual, 0)
737
738 NULLIFY (evals_virtual)
739 ALLOCATE (evals_virtual(nmo_virtual))
740
741 CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
742 nrow_global=nrow_global)
743
744 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
745 nrow_global=nrow_global, ncol_global=nmo_virtual)
746 CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
747 CALL cp_fm_struct_release(fm_struct_tmp)
748 CALL cp_fm_init_random(mo_virtual, nmo_virtual)
749
750 NULLIFY (local_preconditioner)
751
752 CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
753 matrix_c_fm=mo_virtual, matrix_orthogonal_space_fm=mo_ref, &
754 eps_gradient=scf_control%eps_lumos, &
755 preconditioner=local_preconditioner, &
756 iter_max=scf_control%max_iter_lumos, &
757 size_ortho_space=nmo_available)
758
759 CALL calculate_subspace_eigenvalues(mo_virtual, ks_matrix(ispin)%matrix, &
760 evals_virtual)
761
762 ! We need to send the copy of MOs to preserve the sign
763 CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
764 CALL cp_fm_to_fm(mo_ref, fm_dummy)
765
766 CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
767 evals_arg=eigenvalues(:, ispin), do_rotation=.true.)
768
769 mo_set_active => active_space_env%mos_active(ispin)
770 CALL get_mo_set(mo_set_active, mo_coeff=fm_target_active)
771 mo_set_inactive => active_space_env%mos_inactive(ispin)
772 CALL get_mo_set(mo_set_inactive, mo_coeff=fm_target_inactive)
773
774 ! copy orbitals
775 nmo_inactive_remaining = nmo_inactive
776 DO i = 1, max_orb_ind
777 ! case for i being an active orbital
778 IF (any(active_space_env%active_orbitals(:, ispin) == i)) THEN
779 IF (i > nmo_available) THEN
780 CALL cp_fm_to_fm(mo_virtual, fm_target_active, 1, i - nmo_available, i)
781 eigenvalues(i, ispin) = evals_virtual(i - nmo_available)
782 mo_set_active%occupation_numbers(i) = 0.0
783 ELSE
784 CALL cp_fm_to_fm(fm_dummy, fm_target_active, 1, i, i)
785 mo_set_active%occupation_numbers(i) = mos(ispin)%occupation_numbers(i)
786 END IF
787 mo_set_active%eigenvalues(i) = eigenvalues(i, ispin)
788 ! if it was not an active orbital, check whether it is an inactive orbital
789 ELSEIF (nmo_inactive_remaining > 0) THEN
790 CALL cp_fm_to_fm(fm_dummy, fm_target_inactive, 1, i, i)
791 ! store on the fly the mapping of inactive orbitals
792 active_space_env%inactive_orbitals(nmo_inactive - nmo_inactive_remaining + 1, ispin) = i
793 mo_set_inactive%eigenvalues(i) = eigenvalues(i, ispin)
794 mo_set_inactive%occupation_numbers(i) = mos(ispin)%occupation_numbers(i)
795 ! hack: set homo and lumo manually
796 IF (nmo_inactive_remaining == 1) THEN
797 mo_set_inactive%homo = i
798 mo_set_inactive%lfomo = i + 1
799 END IF
800 nmo_inactive_remaining = nmo_inactive_remaining - 1
801 ELSE
802 cycle
803 END IF
804 END DO
805
806 ! Release
807 DEALLOCATE (evals_virtual)
808 CALL cp_fm_release(fm_dummy)
809 CALL cp_fm_release(mo_virtual)
810 END DO
811
812 IF (iw > 0) THEN
813 DO ispin = 1, nspins
814 WRITE (iw, '(/,T3,A,I3,T66,A)') "Orbital Energies and Selection for spin", ispin, "[atomic units]"
815
816 DO i = 1, max_orb_ind, 4
817 jm = min(3, max_orb_ind - i)
818 WRITE (iw, '(T4)', advance="no")
819 DO j = 0, jm
820 IF (any(active_space_env%active_orbitals(:, ispin) == i + j)) THEN
821 WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [A]"
822 ELSEIF (any(active_space_env%inactive_orbitals(:, ispin) == i + j)) THEN
823 WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [I]"
824 ELSE
825 WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [V]"
826 END IF
827 END DO
828 WRITE (iw, *)
829 END DO
830 WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
831 DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
832 jm = min(3, SIZE(active_space_env%active_orbitals, 1) - i)
833 WRITE (iw, '(T3,4(I4))') (active_space_env%active_orbitals(i + j, ispin), j=0, jm)
834 END DO
835 END DO
836 END IF
837 DEALLOCATE (eigenvalues)
838 END IF
839
840 CASE (wannier_projection)
841 NULLIFY (loc_section, loc_print)
842 loc_section => section_vals_get_subs_vals(as_input, "LOCALIZE")
843 cpassert(ASSOCIATED(loc_section))
844 loc_print => section_vals_get_subs_vals(as_input, "LOCALIZE%PRINT")
845 !
846 cpabort("not yet available")
847 !
848 CASE (mao_projection)
849 !
850 cpabort("not yet available")
851 !
852 END SELECT
853
854 ! Print orbitals on Cube files
855 print_orb => section_vals_get_subs_vals(as_input, "PRINT_ORBITAL_CUBES")
856 CALL section_vals_get(print_orb, explicit=explicit)
857 CALL section_vals_val_get(print_orb, "STOP_AFTER_CUBES", l_val=stop_after_print)
858 IF (explicit) THEN
859 !
860 CALL print_orbital_cubes(print_orb, qs_env, active_space_env%mos_active)
861 !
862 IF (stop_after_print) THEN
863
864 IF (iw > 0) THEN
865 WRITE (iw, '(/,T2,A)') &
866 '!----------------- Early End of Active Space Interface -----------------------!'
867 END IF
868
869 CALL timestop(handle)
870
871 RETURN
872 END IF
873 END IF
874
875 ! calculate inactive density matrix
876 CALL get_qs_env(qs_env, rho=rho)
877 IF (do_kpoints) THEN
878 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
879 rho_ao => rho_ao_kp(:, 1)
880 ELSE
881 CALL qs_rho_get(rho, rho_ao=rho_ao)
882 END IF
883 cpassert(ASSOCIATED(rho_ao))
884 CALL dbcsr_allocate_matrix_set(active_space_env%pmat_inactive, nspins)
885 DO ispin = 1, nspins
886 ALLOCATE (denmat)
887 CALL dbcsr_copy(denmat, rho_ao(ispin)%matrix)
888 mo_set => active_space_env%mos_inactive(ispin)
889 CALL calculate_density_matrix(mo_set, denmat)
890 active_space_env%pmat_inactive(ispin)%matrix => denmat
891 END DO
892
893 ! read in ERI parameters
894 CALL section_vals_val_get(as_input, "ERI%METHOD", i_val=eri_method)
895 active_space_env%eri%method = eri_method
896 CALL section_vals_val_get(as_input, "ERI%OPERATOR", i_val=eri_operator, explicit=ex_operator)
897 active_space_env%eri%operator = eri_operator
898 CALL section_vals_val_get(as_input, "ERI%OMEGA", r_val=eri_op_omega, explicit=ex_omega)
899 active_space_env%eri%omega = eri_op_omega
900 CALL section_vals_val_get(as_input, "ERI%CUTOFF_RADIUS", r_val=eri_rcut, explicit=ex_rcut)
901 active_space_env%eri%cutoff_radius = eri_rcut ! this is already converted to bohr!
902 CALL section_vals_val_get(as_input, "ERI%PERIODICITY", i_vals=invals, explicit=ex_perd)
903 CALL section_vals_val_get(as_input, "ERI%EPS_INTEGRAL", r_val=eri_eps_int)
904 active_space_env%eri%eps_integral = eri_eps_int
905 ! if eri periodicity is explicitly set, we use it, otherwise we use the cell periodicity
906 IF (ex_perd) THEN
907 IF (SIZE(invals) == 1) THEN
908 active_space_env%eri%periodicity(1:3) = invals(1)
909 ELSE
910 active_space_env%eri%periodicity(1:3) = invals(1:3)
911 END IF
912 ELSE
913 CALL get_qs_env(qs_env, cell=cell)
914 active_space_env%eri%periodicity(1:3) = cell%perd(1:3)
915 END IF
916 IF (iw > 0) THEN
917 WRITE (iw, '(/,T3,A)') "Calculation of Electron Repulsion Integrals"
918
919 SELECT CASE (eri_method)
920 CASE (eri_method_full_gpw)
921 WRITE (iw, '(T3,A,T50,A)') "Integration method", "GPW Fourier transform over MOs"
922 CASE (eri_method_gpw_ht)
923 WRITE (iw, '(T3,A,T44,A)') "Integration method", "Half transformed integrals from GPW"
924 CASE DEFAULT
925 cpabort("Unknown ERI method")
926 END SELECT
927
928 SELECT CASE (eri_operator)
929 CASE (eri_operator_coulomb)
930 WRITE (iw, '(T3,A,T73,A)') "ERI operator", "Coulomb"
931
932 CASE (eri_operator_yukawa)
933 WRITE (iw, '(T3,A,T74,A)') "ERI operator", "Yukawa"
934 IF (.NOT. ex_omega) CALL cp_abort(__location__, &
935 "Yukawa operator requires OMEGA to be explicitly set")
936 WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
937
938 CASE (eri_operator_erf)
939 WRITE (iw, '(T3,A,T63,A)') "ERI operator", "Longrange Coulomb"
940 IF (.NOT. ex_omega) CALL cp_abort(__location__, &
941 "Longrange operator requires OMEGA to be explicitly set")
942 WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
943
944 CASE (eri_operator_erfc)
945 WRITE (iw, '(T3,A,T62,A)') "ERI operator", "Shortrange Coulomb"
946 IF (.NOT. ex_omega) CALL cp_abort(__location__, &
947 "Shortrange operator requires OMEGA to be explicitly set")
948 WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
949
950 CASE (eri_operator_trunc)
951 WRITE (iw, '(T3,A,T63,A)') "ERI operator", "Truncated Coulomb"
952 IF (.NOT. ex_rcut) CALL cp_abort(__location__, &
953 "Cutoff radius not specified for trunc. Coulomb operator")
954 WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator cutoff radius (au)", eri_rcut
955
956 CASE (eri_operator_lr_trunc)
957 WRITE (iw, '(T3,A,T53,A)') "ERI operator", "Longrange truncated Coulomb"
958 IF (.NOT. ex_rcut) CALL cp_abort(__location__, &
959 "Cutoff radius not specified for trunc. longrange operator")
960 WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator cutoff radius (au)", eri_rcut
961 IF (.NOT. ex_omega) CALL cp_abort(__location__, &
962 "LR truncated operator requires OMEGA to be explicitly set")
963 WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter OMEGA", eri_op_omega
964 IF (eri_op_omega < 0.01_dp) THEN
965 cpabort("LR truncated operator requires OMEGA >= 0.01 to be stable")
966 END IF
967
968 CASE DEFAULT
969 cpabort("Unknown ERI operator")
970
971 END SELECT
972
973 WRITE (iw, '(T3,A,T68,E12.4)') "Accuracy of ERIs", eri_eps_int
974 WRITE (iw, '(T3,A,T71,3I3)') "Periodicity", active_space_env%eri%periodicity(1:3)
975
976 ! TODO: should be moved after ERI calculation, as it depends on screening
977 IF (nspins < 2) THEN
978 WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI", (nmo_active**4)/8
979 ELSE
980 WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|aa)", (nmo_active**4)/8
981 WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (bb|bb)", (nmo_active**4)/8
982 WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|bb)", (nmo_active**4)/4
983 END IF
984 END IF
985
986 ! allocate container for integrals (CSR matrix)
987 CALL get_qs_env(qs_env, para_env=para_env)
988 m = (nspins*(nspins + 1))/2
989 ! With ROHF/ROKS, we need ERIs from only a single set of orbitals
990 IF (dft_control%roks) m = 1
991 ALLOCATE (active_space_env%eri%eri(m))
992 DO i = 1, m
993 CALL get_mo_set(active_space_env%mos_active(1), nmo=nmo)
994 ALLOCATE (active_space_env%eri%eri(i)%csr_mat)
995 eri_mat => active_space_env%eri%eri(i)%csr_mat
996 IF (i == 1) THEN
997 n1 = nmo
998 n2 = nmo
999 ELSEIF (i == 2) THEN
1000 n1 = nmo
1001 n2 = nmo
1002 ELSE
1003 n1 = nmo
1004 n2 = nmo
1005 END IF
1006 nn1 = (n1*(n1 + 1))/2
1007 nn2 = (n2*(n2 + 1))/2
1008 CALL dbcsr_csr_create(eri_mat, nn1, nn2, 0_int_8, 0, 0, para_env%get_handle())
1009 active_space_env%eri%norb = nmo
1010 END DO
1011
1012 SELECT CASE (eri_method)
1013 CASE (eri_method_full_gpw, eri_method_gpw_ht)
1014 CALL section_vals_val_get(as_input, "ERI_GPW%EPS_GRID", r_val=eri_eps_grid)
1015 active_space_env%eri%eri_gpw%eps_grid = eri_eps_grid
1016 CALL section_vals_val_get(as_input, "ERI_GPW%EPS_FILTER", r_val=eri_eps_filter)
1017 active_space_env%eri%eri_gpw%eps_filter = eri_eps_filter
1018 CALL section_vals_val_get(as_input, "ERI_GPW%CUTOFF", r_val=eri_gpw_cutoff)
1019 active_space_env%eri%eri_gpw%cutoff = eri_gpw_cutoff
1020 CALL section_vals_val_get(as_input, "ERI_GPW%REL_CUTOFF", r_val=eri_rel_cutoff)
1021 active_space_env%eri%eri_gpw%rel_cutoff = eri_rel_cutoff
1022 CALL section_vals_val_get(as_input, "ERI_GPW%PRINT_LEVEL", i_val=eri_print)
1023 active_space_env%eri%eri_gpw%print_level = eri_print
1024 CALL section_vals_val_get(as_input, "ERI_GPW%STORE_WFN", l_val=store_wfn)
1025 active_space_env%eri%eri_gpw%store_wfn = store_wfn
1026 CALL section_vals_val_get(as_input, "ERI_GPW%GROUP_SIZE", i_val=group_size)
1027 active_space_env%eri%eri_gpw%group_size = group_size
1028 ! Always redo Poisson solver for now
1029 active_space_env%eri%eri_gpw%redo_poisson = .true.
1030 ! active_space_env%eri%eri_gpw%redo_poisson = (ex_operator .OR. ex_perd)
1031 IF (iw > 0) THEN
1032 WRITE (iw, '(/,T2,A,T71,F10.1)') "ERI_GPW| Energy cutoff [Ry]", eri_gpw_cutoff
1033 WRITE (iw, '(T2,A,T71,F10.1)') "ERI_GPW| Relative energy cutoff [Ry]", eri_rel_cutoff
1034 END IF
1035 !
1036 CALL calculate_eri_gpw(active_space_env%mos_active, active_space_env%active_orbitals, active_space_env%eri, qs_env, iw, &
1037 dft_control%roks)
1038 !
1039 CASE DEFAULT
1040 cpabort("Unknown ERI method")
1041 END SELECT
1042 IF (iw > 0) THEN
1043 DO isp = 1, SIZE(active_space_env%eri%eri)
1044 eri_mat => active_space_env%eri%eri(isp)%csr_mat
1045 nze_percentage = 100.0_dp*(real(eri_mat%nze_total, kind=dp) &
1046 /real(eri_mat%nrows_total, kind=dp))/real(eri_mat%ncols_total, kind=dp)
1047 WRITE (iw, '(/,T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1048 "Number of CSR non-zero elements:", eri_mat%nze_total
1049 WRITE (iw, '(T2,A,I2,T30,A,T68,F12.4)') "ERI_GPW| Spinmatrix:", isp, &
1050 "Percentage CSR non-zero elements:", nze_percentage
1051 WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1052 "nrows_total", eri_mat%nrows_total
1053 WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1054 "ncols_total", eri_mat%ncols_total
1055 WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1056 "nrows_local", eri_mat%nrows_local
1057 END DO
1058 CALL m_flush(iw)
1059 END IF
1060 CALL para_env%sync()
1061
1062 ! set the reference active space density matrix
1063 nspins = active_space_env%nspins
1064 ALLOCATE (active_space_env%p_active(nspins))
1065 DO isp = 1, nspins
1066 mo_set => active_space_env%mos_active(isp)
1067 CALL get_mo_set(mo_set, mo_coeff=mo_coeff, nmo=nmo)
1068 CALL create_subspace_matrix(mo_coeff, active_space_env%p_active(isp), nmo)
1069 END DO
1070 SELECT CASE (mselect)
1071 CASE DEFAULT
1072 cpabort("Unknown orbital selection method")
1073 CASE (casci_canonical, manual_selection)
1074 focc = 2.0_dp
1075 IF (nspins == 2) focc = 1.0_dp
1076 DO isp = 1, nspins
1077 fmat => active_space_env%p_active(isp)
1078 CALL cp_fm_set_all(fmat, alpha=0.0_dp)
1079 IF (nspins == 2) THEN
1080 IF (isp == 1) THEN
1081 nel = (active_space_env%nelec_active + active_space_env%multiplicity - 1)/2
1082 ELSE
1083 nel = (active_space_env%nelec_active - active_space_env%multiplicity + 1)/2
1084 END IF
1085 ELSE
1086 nel = active_space_env%nelec_active
1087 END IF
1088 DO i = 1, nmo_active
1089 m = active_space_env%active_orbitals(i, isp)
1090 fel = min(focc, real(nel, kind=dp))
1091 CALL cp_fm_set_element(fmat, m, m, fel)
1092 nel = nel - nint(fel)
1093 nel = max(nel, 0)
1094 END DO
1095 END DO
1096 CASE (wannier_projection)
1097 cpabort("NOT IMPLEMENTED")
1098 CASE (mao_projection)
1099 cpabort("NOT IMPLEMENTED")
1100 END SELECT
1101
1102 ! compute alpha-beta overlap matrix in case of spin-polarized calculation
1103 CALL calculate_spin_pol_overlap(active_space_env%mos_active, qs_env, active_space_env)
1104
1105 ! figure out if we have a new xc section for the AS
1106 xc_section => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE%XC")
1107 explicit = .false.
1108 IF (ASSOCIATED(xc_section)) CALL section_vals_get(xc_section, explicit=explicit)
1109
1110 ! rebuild KS matrix if needed
1111 IF (explicit) THEN
1112 ! release the hfx data if it was part of the SCF functional
1113 IF (ASSOCIATED(qs_env%x_data)) CALL hfx_release(qs_env%x_data)
1114 ! also release the admm environment in case we are using admm
1115 IF (ASSOCIATED(qs_env%admm_env)) CALL admm_env_release(qs_env%admm_env)
1116
1117 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1118 particle_set=particle_set, cell=cell, ks_env=ks_env)
1119 IF (dft_control%do_admm) THEN
1120 basis_type = 'AUX_FIT'
1121 ELSE
1122 basis_type = 'ORB'
1123 END IF
1124 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
1125 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
1126 qs_kind_set, particle_set, dft_control, cell, orb_basis=basis_type, &
1127 nelectron_total=nelec_total)
1128
1129 qs_env%requires_matrix_vxc = .true. ! needs to be set only once
1130
1131 ! a bit of a hack: this forces a new re-init of HFX
1132 CALL set_ks_env(ks_env, s_mstruct_changed=.true.)
1133 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., &
1134 just_energy=.false., &
1135 ext_xc_section=xc_section)
1136 ! we need to reset it to false
1137 CALL set_ks_env(ks_env, s_mstruct_changed=.false.)
1138 ELSE
1139 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
1140 END IF
1141 ! set the xc_section
1142 active_space_env%xc_section => xc_section
1143
1144 CALL get_qs_env(qs_env, energy=energy)
1145 ! transform KS/Fock, Vxc and Hcore to AS MO basis
1146 CALL calculate_operators(active_space_env%mos_active, qs_env, active_space_env)
1147 ! set the reference energy in the active space
1148 active_space_env%energy_ref = energy%total
1149 ! calculate inactive energy and embedding potential
1150 CALL subspace_fock_matrix(active_space_env, dft_control%roks)
1151
1152 ! associate the active space environment with the qs environment
1153 CALL set_qs_env(qs_env, active_space=active_space_env)
1154
1155 ! Perform the embedding calculation when an active-space solver is specified
1156 CALL section_vals_val_get(as_input, "AS_SOLVER", i_val=as_solver)
1157 SELECT CASE (as_solver)
1158 CASE (no_solver)
1159 IF (iw > 0) THEN
1160 WRITE (iw, '(/,T3,A)') "No active space solver specified, skipping embedding calculation"
1161 CALL m_flush(iw)
1162 END IF
1163 CALL para_env%sync()
1164 CASE (qiskit_solver)
1165 CALL rsdft_embedding(qs_env, active_space_env, as_input)
1166 CALL qs_scf_compute_properties(qs_env, wf_type="MC-DFT", do_mp2=.false.)
1167 CASE (fci_solver)
1168 CALL local_fci_embedding(qs_env, active_space_env, as_input)
1169 CALL qs_scf_compute_properties(qs_env, wf_type="MC-DFT", do_mp2=.false.)
1170 CASE DEFAULT
1171 cpabort("Unknown active space solver")
1172 END SELECT
1173
1174 ! Output a FCIDUMP file if requested
1175 IF (active_space_env%fcidump) CALL fcidump(active_space_env, as_input, dft_control%roks)
1176
1177 ! Output a QCSchema file if requested
1178 IF (active_space_env%qcschema) THEN
1179 CALL qcschema_env_create(qcschema_env, qs_env)
1180 CALL qcschema_to_hdf5(qcschema_env, active_space_env%qcschema_filename)
1181 CALL qcschema_env_release(qcschema_env)
1182 END IF
1183
1184 IF (iw > 0) THEN
1185 WRITE (iw, '(/,T2,A)') &
1186 '!-------------------- End of Active Space Interface --------------------------!'
1187 CALL m_flush(iw)
1188 END IF
1189 CALL para_env%sync()
1190
1191 CALL timestop(handle)
1192
1193 END SUBROUTINE active_space_main
1194
1195! **************************************************************************************************
1196!> \brief computes the alpha-beta overlap within the active subspace
1197!> \param mos the molecular orbital set within the active subspace
1198!> \param qs_env ...
1199!> \param active_space_env ...
1200!> \par History
1201!> 04.2016 created [JGH]
1202! **************************************************************************************************
1203 SUBROUTINE calculate_spin_pol_overlap(mos, qs_env, active_space_env)
1204
1205 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1206 TYPE(qs_environment_type), POINTER :: qs_env
1207 TYPE(active_space_type), POINTER :: active_space_env
1208
1209 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_spin_pol_overlap'
1210
1211 INTEGER :: handle, nmo, nspins
1212 LOGICAL :: do_kpoints
1213 TYPE(cp_fm_type), POINTER :: mo_coeff_a, mo_coeff_b
1214 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
1215 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: s_matrix_kp
1216
1217 CALL timeset(routinen, handle)
1218
1219 nspins = active_space_env%nspins
1220
1221 ! overlap in AO
1222 IF (nspins > 1) THEN
1223 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1224 IF (do_kpoints) THEN
1225 CALL get_qs_env(qs_env, matrix_s_kp=s_matrix_kp)
1226 s_matrix => s_matrix_kp(:, 1)
1227 ELSE
1228 CALL get_qs_env(qs_env, matrix_s=s_matrix)
1229 END IF
1230 ALLOCATE (active_space_env%sab_sub(1))
1231
1232 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff_a, nmo=nmo)
1233 CALL get_mo_set(mo_set=mos(2), mo_coeff=mo_coeff_b, nmo=nmo)
1234 CALL subspace_operator(mo_coeff_a, nmo, s_matrix(1)%matrix, active_space_env%sab_sub(1), mo_coeff_b)
1235 END IF
1236
1237 CALL timestop(handle)
1238
1239 END SUBROUTINE calculate_spin_pol_overlap
1240
1241! **************************************************************************************************
1242!> \brief computes the one-electron operators in the subspace of the provided orbital set
1243!> \param mos the molecular orbital set within the active subspace
1244!> \param qs_env ...
1245!> \param active_space_env ...
1246!> \par History
1247!> 04.2016 created [JGH]
1248! **************************************************************************************************
1249 SUBROUTINE calculate_operators(mos, qs_env, active_space_env)
1250
1251 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1252 TYPE(qs_environment_type), POINTER :: qs_env
1253 TYPE(active_space_type), POINTER :: active_space_env
1254
1255 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_operators'
1256
1257 INTEGER :: handle, ispin, nmo, nspins
1258 TYPE(cp_fm_type), POINTER :: mo_coeff
1259 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: h_matrix, ks_matrix
1260
1261 CALL timeset(routinen, handle)
1262
1263 nspins = active_space_env%nspins
1264
1265 ! Kohn-Sham / Fock operator
1266 CALL cp_fm_release(active_space_env%ks_sub)
1267 CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix)
1268 ALLOCATE (active_space_env%ks_sub(nspins))
1269 DO ispin = 1, nspins
1270 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1271 CALL subspace_operator(mo_coeff, nmo, ks_matrix(ispin, 1)%matrix, active_space_env%ks_sub(ispin))
1272 END DO
1273
1274 ! Core Hamiltonian
1275 CALL cp_fm_release(active_space_env%h_sub)
1276
1277 NULLIFY (h_matrix)
1278 CALL get_qs_env(qs_env=qs_env, matrix_h_kp=h_matrix)
1279 ALLOCATE (active_space_env%h_sub(nspins))
1280 DO ispin = 1, nspins
1281 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1282 CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(ispin))
1283 END DO
1284
1285 CALL timestop(handle)
1286
1287 END SUBROUTINE calculate_operators
1288
1289! **************************************************************************************************
1290!> \brief computes a one-electron operator in the subspace of the provided orbital set
1291!> \param mo_coeff the orbital coefficient matrix
1292!> \param nmo the number of subspace orbitals
1293!> \param op_matrix operator matrix in AO basis
1294!> \param op_sub operator in orbital basis
1295!> \param mo_coeff_b the beta orbital coefficients
1296!> \par History
1297!> 04.2016 created [JGH]
1298! **************************************************************************************************
1299 SUBROUTINE subspace_operator(mo_coeff, nmo, op_matrix, op_sub, mo_coeff_b)
1300
1301 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1302 INTEGER, INTENT(IN) :: nmo
1303 TYPE(dbcsr_type), POINTER :: op_matrix
1304 TYPE(cp_fm_type), INTENT(INOUT) :: op_sub
1305 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: mo_coeff_b
1306
1307 CHARACTER(len=*), PARAMETER :: routinen = 'subspace_operator'
1308
1309 INTEGER :: handle, ncol, nrow
1310 TYPE(cp_fm_type) :: vectors
1311
1312 CALL timeset(routinen, handle)
1313
1314 CALL cp_fm_get_info(matrix=mo_coeff, ncol_global=ncol, nrow_global=nrow)
1315 cpassert(nmo <= ncol)
1316
1317 IF (nmo > 0) THEN
1318 CALL cp_fm_create(vectors, mo_coeff%matrix_struct, "vectors")
1319 CALL create_subspace_matrix(mo_coeff, op_sub, nmo)
1320
1321 IF (PRESENT(mo_coeff_b)) THEN
1322 ! if beta orbitals are present, compute the cross alpha_beta term
1323 CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff_b, vectors, nmo)
1324 ELSE
1325 ! otherwise the same spin, whatever that is
1326 CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff, vectors, nmo)
1327 END IF
1328
1329 CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, mo_coeff, vectors, 0.0_dp, op_sub)
1330 CALL cp_fm_release(vectors)
1331 END IF
1332
1333 CALL timestop(handle)
1334
1335 END SUBROUTINE subspace_operator
1336
1337! **************************************************************************************************
1338!> \brief creates a matrix of subspace size
1339!> \param orbitals the orbital coefficient matrix
1340!> \param op_sub operator in orbital basis
1341!> \param n the number of orbitals
1342!> \par History
1343!> 04.2016 created [JGH]
1344! **************************************************************************************************
1345 SUBROUTINE create_subspace_matrix(orbitals, op_sub, n)
1346
1347 TYPE(cp_fm_type), INTENT(IN) :: orbitals
1348 TYPE(cp_fm_type), INTENT(OUT) :: op_sub
1349 INTEGER, INTENT(IN) :: n
1350
1351 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1352
1353 IF (n > 0) THEN
1354
1355 NULLIFY (fm_struct)
1356 CALL cp_fm_struct_create(fm_struct, nrow_global=n, ncol_global=n, &
1357 para_env=orbitals%matrix_struct%para_env, &
1358 context=orbitals%matrix_struct%context)
1359 CALL cp_fm_create(op_sub, fm_struct, name="Subspace operator")
1360 CALL cp_fm_struct_release(fm_struct)
1361
1362 END IF
1363
1364 END SUBROUTINE create_subspace_matrix
1365
1366! **************************************************************************************************
1367!> \brief computes the electron repulsion integrals using the GPW technology
1368!> \param mos the molecular orbital set within the active subspace
1369!> \param orbitals ...
1370!> \param eri_env ...
1371!> \param qs_env ...
1372!> \param iw ...
1373!> \param restricted ...
1374!> \par History
1375!> 04.2016 created [JGH]
1376! **************************************************************************************************
1377 SUBROUTINE calculate_eri_gpw(mos, orbitals, eri_env, qs_env, iw, restricted)
1378
1379 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1380 INTEGER, DIMENSION(:, :), POINTER :: orbitals
1381 TYPE(eri_type) :: eri_env
1382 TYPE(qs_environment_type), POINTER :: qs_env
1383 INTEGER, INTENT(IN) :: iw
1384 LOGICAL, INTENT(IN) :: restricted
1385
1386 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_eri_gpw'
1387
1388 INTEGER :: col_local, color, handle, i1, i2, i3, i4, i_multigrid, icount2, intcount, isp, &
1389 isp1, isp2, ispin, iwa1, iwa12, iwa2, iwb1, iwb12, iwb2, iwbs, iwbt, iwfn, n_multigrid, &
1390 ncol_global, ncol_local, nmm, nmo, nmo1, nmo2, nrow_global, nrow_local, nspins, &
1391 number_of_subgroups, nx, row_local, stored_integrals
1392 INTEGER, ALLOCATABLE, DIMENSION(:) :: eri_index
1393 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1394 LOGICAL :: print1, print2, &
1395 skip_load_balance_distributed
1396 REAL(kind=dp) :: dvol, erint, pair_int, &
1397 progression_factor, rc, rsize, t1, t2
1398 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eri
1399 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1400 TYPE(cell_type), POINTER :: cell
1401 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_sub
1402 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1403 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_matrix_pq_rnu, fm_matrix_pq_rs, &
1404 fm_mo_coeff_as
1405 TYPE(cp_fm_type), POINTER :: mo_coeff
1406 TYPE(dbcsr_p_type) :: mat_munu
1407 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_pq_rnu, mo_coeff_as
1408 TYPE(dft_control_type), POINTER :: dft_control
1409 TYPE(mp_para_env_type), POINTER :: para_env
1410 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1411 POINTER :: sab_orb_sub
1412 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1413 TYPE(pw_c1d_gs_type) :: pot_g, rho_g
1414 TYPE(pw_env_type), POINTER :: pw_env_sub
1415 TYPE(pw_poisson_type), POINTER :: poisson_env
1416 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1417 TYPE(pw_r3d_rs_type) :: rho_r, wfn_r
1418 TYPE(pw_r3d_rs_type), ALLOCATABLE, &
1419 DIMENSION(:, :), TARGET :: wfn_a
1420 TYPE(pw_r3d_rs_type), POINTER :: wfn1, wfn2, wfn3, wfn4
1421 TYPE(qs_control_type), POINTER :: qs_control, qs_control_old
1422 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1423 TYPE(qs_ks_env_type), POINTER :: ks_env
1424 TYPE(task_list_type), POINTER :: task_list_sub
1425
1426 CALL timeset(routinen, handle)
1427
1428 IF (iw > 0) t1 = m_walltime()
1429
1430 ! print levels
1431 SELECT CASE (eri_env%eri_gpw%print_level)
1432 CASE (silent_print_level)
1433 print1 = .false.
1434 print2 = .false.
1435 CASE (low_print_level)
1436 print1 = .false.
1437 print2 = .false.
1438 CASE (medium_print_level)
1439 print1 = .true.
1440 print2 = .false.
1441 CASE (high_print_level)
1442 print1 = .true.
1443 print2 = .true.
1444 CASE (debug_print_level)
1445 print1 = .true.
1446 print2 = .true.
1447 CASE DEFAULT
1448 ! do nothing
1449 END SELECT
1450
1451 ! Check the input group
1452 CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
1453 IF (eri_env%eri_gpw%group_size < 1) eri_env%eri_gpw%group_size = para_env%num_pe
1454 IF (mod(para_env%num_pe, eri_env%eri_gpw%group_size) /= 0) &
1455 cpabort("Group size must be a divisor of the total number of processes!")
1456 ! Create a new para_env or reuse the old one
1457 IF (eri_env%eri_gpw%group_size == para_env%num_pe) THEN
1458 eri_env%para_env_sub => para_env
1459 CALL eri_env%para_env_sub%retain()
1460 blacs_env_sub => blacs_env
1461 CALL blacs_env_sub%retain()
1462 number_of_subgroups = 1
1463 color = 0
1464 ELSE
1465 number_of_subgroups = para_env%num_pe/eri_env%eri_gpw%group_size
1466 color = para_env%mepos/eri_env%eri_gpw%group_size
1467 ALLOCATE (eri_env%para_env_sub)
1468 CALL eri_env%para_env_sub%from_split(para_env, color)
1469 NULLIFY (blacs_env_sub)
1470 CALL cp_blacs_env_create(blacs_env_sub, eri_env%para_env_sub, blacs_grid_square, .true.)
1471 END IF
1472 CALL eri_env%comm_exchange%from_split(para_env, eri_env%para_env_sub%mepos)
1473
1474 ! This should be done differently! Copied from MP2 code
1475 CALL get_qs_env(qs_env, dft_control=dft_control)
1476 ALLOCATE (qs_control)
1477 qs_control_old => dft_control%qs_control
1478 qs_control = qs_control_old
1479 dft_control%qs_control => qs_control
1480 progression_factor = qs_control%progression_factor
1481 n_multigrid = SIZE(qs_control%e_cutoff)
1482 nspins = SIZE(mos)
1483 ! In case of ROHF/ROKS, we assume the orbital coefficients in both spin channels to be the same
1484 ! and save operations by calculating ERIs from only one spin channel
1485 IF (restricted) nspins = 1
1486 ! Allocate new cutoffs (just in private qs_control, not in qs_control_old)
1487 ALLOCATE (qs_control%e_cutoff(n_multigrid))
1488
1489 qs_control%cutoff = eri_env%eri_gpw%cutoff*0.5_dp
1490 qs_control%e_cutoff(1) = qs_control%cutoff
1491 DO i_multigrid = 2, n_multigrid
1492 qs_control%e_cutoff(i_multigrid) = qs_control%e_cutoff(i_multigrid - 1) &
1493 /progression_factor
1494 END DO
1495 qs_control%relative_cutoff = eri_env%eri_gpw%rel_cutoff*0.5_dp
1496
1497 ! For now, we will distribute neighbor lists etc. within the global communicator
1498 CALL get_qs_env(qs_env, ks_env=ks_env)
1499 CALL create_mat_munu(mat_munu, qs_env, eri_env%eri_gpw%eps_grid, blacs_env_sub, sab_orb_sub=sab_orb_sub, &
1500 do_alloc_blocks_from_nbl=.true., dbcsr_sym_type=dbcsr_type_symmetric)
1501 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1502
1503 ! Generate the appropriate pw_env
1504 NULLIFY (pw_env_sub)
1505 CALL pw_env_create(pw_env_sub)
1506 CALL pw_env_rebuild(pw_env_sub, qs_env, external_para_env=eri_env%para_env_sub)
1507 CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1508
1509 ! TODO: maybe we can let `pw_env_rebuild` do what we manually overwrite here?
1510 IF (eri_env%eri_gpw%redo_poisson) THEN
1511 ! We need to rebuild the Poisson solver on the fly
1512 IF (sum(eri_env%periodicity) /= 0) THEN
1513 poisson_env%parameters%solver = pw_poisson_periodic
1514 ELSE
1515 poisson_env%parameters%solver = pw_poisson_analytic
1516 END IF
1517 poisson_env%parameters%periodic = eri_env%periodicity
1518
1519 ! Rebuilds the poisson green (influence) function according
1520 ! to the poisson solver and parameters set so far.
1521 ! Also sets the variable poisson_env%rebuild to .FALSE.
1522 CALL pw_poisson_rebuild(poisson_env)
1523
1524 ! set the cutoff radius for the Greens function in case we use ANALYTIC Poisson solver
1525 CALL get_qs_env(qs_env, cell=cell)
1526 rc = cell%hmat(1, 1)
1527 DO iwa1 = 1, 3
1528 ! TODO: I think this is not the largest possible radius inscribed in the cell
1529 rc = min(rc, 0.5_dp*cell%hmat(iwa1, iwa1))
1530 END DO
1531 poisson_env%green_fft%radius = rc
1532
1533 ! Overwrite the Greens function with the one we want
1534 CALL pw_eri_green_create(poisson_env%green_fft, eri_env)
1535
1536 IF (iw > 0) THEN
1537 CALL get_qs_env(qs_env, cell=cell)
1538 IF (sum(cell%perd) /= sum(eri_env%periodicity)) THEN
1539 IF (sum(eri_env%periodicity) /= 0) THEN
1540 WRITE (unit=iw, fmt="(/,T2,A,T51,A30)") &
1541 "ERI_GPW| Switching Poisson solver to", "PERIODIC"
1542 ELSE
1543 WRITE (unit=iw, fmt="(/,T2,A,T51,A30)") &
1544 "ERI_GPW| Switching Poisson solver to", "ANALYTIC"
1545 END IF
1546 END IF
1547 ! print out the Greens function to check it matches the Poisson solver
1548 SELECT CASE (poisson_env%green_fft%method)
1549 CASE (periodic3d)
1550 WRITE (unit=iw, fmt="(T2,A,T51,A30)") &
1551 "ERI_GPW| Poisson Greens function", "PERIODIC"
1552 CASE (analytic0d)
1553 WRITE (unit=iw, fmt="(T2,A,T51,A30)") &
1554 "ERI_GPW| Poisson Greens function", "ANALYTIC"
1555 WRITE (unit=iw, fmt="(T2,A,T71,F10.4)") "ERI_GPW| Poisson cutoff radius", &
1556 poisson_env%green_fft%radius*angstrom
1557 CASE DEFAULT
1558 cpabort("Wrong Greens function setup")
1559 END SELECT
1560 END IF
1561 END IF
1562
1563 ALLOCATE (mo_coeff_as(nspins), fm_mo_coeff_as(nspins))
1564 DO ispin = 1, nspins
1565 block
1566 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: c, c_active
1567 INTEGER :: nmo
1568 TYPE(group_dist_d1_type) :: gd_array
1569 TYPE(cp_fm_type), POINTER :: mo_coeff
1570 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1571 CALL grep_rows_in_subgroups(para_env, eri_env%para_env_sub, mo_coeff, gd_array, c)
1572
1573 ALLOCATE (c_active(SIZE(c, 1), SIZE(orbitals, 1)))
1574 DO i1 = 1, SIZE(orbitals, 1)
1575 c_active(:, i1) = c(:, orbitals(i1, ispin))
1576 END DO
1577 CALL build_dbcsr_from_rows(eri_env%para_env_sub, mo_coeff_as(ispin), &
1578 c_active, mat_munu%matrix, gd_array, eri_env%eri_gpw%eps_filter)
1579 CALL release_group_dist(gd_array)
1580 DEALLOCATE (c, c_active)
1581 END block
1582
1583 CALL dbcsr_get_info(mo_coeff_as(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1584
1585 NULLIFY (fm_struct)
1586 CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1587 nrow_global=nrow_global, ncol_global=ncol_global)
1588 CALL cp_fm_create(fm_mo_coeff_as(ispin), fm_struct)
1589 CALL cp_fm_struct_release(fm_struct)
1590
1591 CALL copy_dbcsr_to_fm(mo_coeff_as(ispin), fm_mo_coeff_as(ispin))
1592 END DO
1593
1594 IF (eri_env%method == eri_method_gpw_ht) THEN
1595 ! We need a task list
1596 NULLIFY (task_list_sub)
1597 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1598 CALL allocate_task_list(task_list_sub)
1599 CALL generate_qs_task_list(ks_env, task_list_sub, basis_type="ORB", &
1600 reorder_rs_grid_ranks=.true., &
1601 skip_load_balance_distributed=skip_load_balance_distributed, &
1602 pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1603
1604 ! Create sparse matrices carrying the matrix products, Code borrowed from the MP2 GPW method
1605 ! Create equal distributions for them (no sparsity present)
1606 ! We use the routines from mp2 suggesting that one may replicate the grids later for better performance
1607 ALLOCATE (matrix_pq_rnu(nspins), fm_matrix_pq_rnu(nspins), fm_matrix_pq_rs(nspins))
1608 DO ispin = 1, nspins
1609 CALL dbcsr_create(matrix_pq_rnu(ispin), template=mo_coeff_as(ispin))
1610 CALL dbcsr_set(matrix_pq_rnu(ispin), 0.0_dp)
1611
1612 CALL dbcsr_get_info(matrix_pq_rnu(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1613
1614 NULLIFY (fm_struct)
1615 CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1616 nrow_global=nrow_global, ncol_global=ncol_global)
1617 CALL cp_fm_create(fm_matrix_pq_rnu(ispin), fm_struct)
1618 CALL cp_fm_struct_release(fm_struct)
1619
1620 NULLIFY (fm_struct)
1621 CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1622 nrow_global=ncol_global, ncol_global=ncol_global)
1623 CALL cp_fm_create(fm_matrix_pq_rs(ispin), fm_struct)
1624 CALL cp_fm_struct_release(fm_struct)
1625 END DO
1626
1627 ! Copy the active space of the MOs into DBCSR matrices
1628 END IF
1629
1630 CALL auxbas_pw_pool%create_pw(wfn_r)
1631 CALL auxbas_pw_pool%create_pw(rho_g)
1632 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell, &
1633 particle_set=particle_set, atomic_kind_set=atomic_kind_set)
1634
1635 ! pre-calculate wavefunctions on reals space grid
1636 nspins = SIZE(mos)
1637 ! In case of ROHF/ROKS, we assume the orbital coefficients in both spin channels to be the same
1638 ! and save operations by calculating ERIs from only one spin channel
1639 IF (restricted) nspins = 1
1640 IF (eri_env%eri_gpw%store_wfn) THEN
1641 ! pre-calculate wavefunctions on reals space grid
1642 rsize = 0.0_dp
1643 nmo = 0
1644 DO ispin = 1, nspins
1645 CALL get_mo_set(mo_set=mos(ispin), nmo=nx)
1646 nmo = max(nmo, nx)
1647 rsize = real(SIZE(wfn_r%array), kind=dp)*nx
1648 END DO
1649 IF (print1 .AND. iw > 0) THEN
1650 rsize = rsize*8._dp/1000000._dp
1651 WRITE (iw, "(T2,'ERI_GPW|',' Store active orbitals on real space grid ',T66,F12.3,' MB')") rsize
1652 END IF
1653 ALLOCATE (wfn_a(nmo, nspins))
1654 DO ispin = 1, nspins
1655 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1656 DO i1 = 1, SIZE(orbitals, 1)
1657 iwfn = orbitals(i1, ispin)
1658 CALL auxbas_pw_pool%create_pw(wfn_a(iwfn, ispin))
1659 CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
1660 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1661 IF (print2 .AND. iw > 0) THEN
1662 WRITE (iw, "(T2,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
1663 END IF
1664 END DO
1665 END DO
1666 ELSE
1667 ! Even if we do not store all WFNs, we still need containers for the functions to store
1668 ALLOCATE (wfn1, wfn2)
1669 CALL auxbas_pw_pool%create_pw(wfn1)
1670 CALL auxbas_pw_pool%create_pw(wfn2)
1671 IF (eri_env%method /= eri_method_gpw_ht) THEN
1672 ALLOCATE (wfn3, wfn4)
1673 CALL auxbas_pw_pool%create_pw(wfn3)
1674 CALL auxbas_pw_pool%create_pw(wfn4)
1675 END IF
1676 END IF
1677
1678 ! get some of the grids ready
1679 CALL auxbas_pw_pool%create_pw(rho_r)
1680 CALL auxbas_pw_pool%create_pw(pot_g)
1681
1682 ! run the FFT once, to set up buffers and to take into account the memory
1683 CALL pw_zero(rho_r)
1684 CALL pw_transfer(rho_r, rho_g)
1685 dvol = rho_r%pw_grid%dvol
1686
1687 IF (iw > 0) THEN
1688 CALL m_flush(iw)
1689 END IF
1690 ! calculate the integrals
1691 stored_integrals = 0
1692 DO isp1 = 1, nspins
1693 CALL get_mo_set(mo_set=mos(isp1), nmo=nmo1)
1694 nmm = (nmo1*(nmo1 + 1))/2
1695 DO i1 = 1, SIZE(orbitals, 1)
1696 iwa1 = orbitals(i1, isp1)
1697 IF (eri_env%eri_gpw%store_wfn) THEN
1698 wfn1 => wfn_a(iwa1, isp1)
1699 ELSE
1700 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa1, wfn1, rho_g, atomic_kind_set, &
1701 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1702 END IF
1703 DO i2 = i1, SIZE(orbitals, 1)
1704 iwa2 = orbitals(i2, isp1)
1705 iwa12 = csr_idx_to_combined(iwa1, iwa2, nmo1)
1706 ! Skip calculation directly if the pair is not part of our subgroup
1707 IF (mod(iwa12 - 1, eri_env%comm_exchange%num_pe) /= eri_env%comm_exchange%mepos) cycle
1708 iwa12 = (iwa12 - 1)/eri_env%comm_exchange%num_pe + 1
1709 IF (eri_env%eri_gpw%store_wfn) THEN
1710 wfn2 => wfn_a(iwa2, isp1)
1711 ELSE
1712 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa2, wfn2, rho_g, atomic_kind_set, &
1713 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1714 END IF
1715 ! calculate charge distribution and potential
1716 CALL pw_zero(rho_r)
1717 CALL pw_multiply(rho_r, wfn1, wfn2)
1718 CALL pw_transfer(rho_r, rho_g)
1719 CALL pw_poisson_solve(poisson_env, rho_g, pair_int, pot_g)
1720
1721 ! screening using pair_int
1722 IF (pair_int < eri_env%eps_integral) cycle
1723 CALL pw_transfer(pot_g, rho_r)
1724 !
1725 IF (eri_env%method == eri_method_gpw_ht) THEN
1726 CALL pw_scale(rho_r, dvol)
1727 DO isp2 = isp1, nspins
1728 CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1729 nx = (nmo2*(nmo2 + 1))/2
1730 ALLOCATE (eri(nx), eri_index(nx))
1731 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1732 CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
1733 calculate_forces=.false., compute_tau=.false., gapw=.false., &
1734 pw_env_external=pw_env_sub, task_list_external=task_list_sub)
1735
1736 CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu%matrix, mo_coeff_as(isp2), &
1737 0.0_dp, matrix_pq_rnu(isp2), filter_eps=eri_env%eri_gpw%eps_filter)
1738 CALL copy_dbcsr_to_fm(matrix_pq_rnu(isp2), fm_matrix_pq_rnu(isp2))
1739
1740 CALL cp_fm_get_info(fm_matrix_pq_rnu(isp2), ncol_global=ncol_global, nrow_global=nrow_global)
1741
1742 CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1743 fm_matrix_pq_rnu(isp2), fm_mo_coeff_as(isp2), &
1744 0.0_dp, fm_matrix_pq_rs(isp2))
1745 CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1746 fm_mo_coeff_as(isp2), fm_matrix_pq_rnu(isp2), &
1747 1.0_dp, fm_matrix_pq_rs(isp2))
1748
1749 CALL cp_fm_get_info(fm_matrix_pq_rs(isp2), ncol_local=ncol_local, nrow_local=nrow_local, &
1750 col_indices=col_indices, row_indices=row_indices)
1751
1752 icount2 = 0
1753 DO col_local = 1, ncol_local
1754 iwb1 = orbitals(col_indices(col_local), isp2)
1755 IF (isp1 == isp2 .AND. iwb1 < iwa1) cycle
1756 DO row_local = 1, nrow_local
1757 iwb2 = orbitals(row_indices(row_local), isp2)
1758 IF (iwb2 < iwb1) cycle
1759 IF (isp1 == isp2 .AND. iwa1 == iwb1 .AND. iwb2 < iwa2) cycle
1760
1761 iwb12 = csr_idx_to_combined(iwb1, iwb2, nmo2)
1762 erint = fm_matrix_pq_rs(isp2)%local_data(row_local, col_local)
1763 IF (abs(erint) > eri_env%eps_integral) THEN
1764 icount2 = icount2 + 1
1765 eri(icount2) = erint
1766 eri_index(icount2) = iwb12
1767 END IF
1768 END DO
1769 END DO
1770 stored_integrals = stored_integrals + icount2
1771 !
1772 isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1773 CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1774 !
1775 DEALLOCATE (eri, eri_index)
1776 END DO
1777 ELSEIF (eri_env%method == eri_method_full_gpw) THEN
1778 DO isp2 = isp1, nspins
1779 CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1780 nx = (nmo2*(nmo2 + 1))/2
1781 ALLOCATE (eri(nx), eri_index(nx))
1782 icount2 = 0
1783 iwbs = 1
1784 IF (isp1 == isp2) iwbs = i1
1785 isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1786 DO i3 = iwbs, SIZE(orbitals, 1)
1787 iwb1 = orbitals(i3, isp2)
1788 IF (eri_env%eri_gpw%store_wfn) THEN
1789 wfn3 => wfn_a(iwb1, isp2)
1790 ELSE
1791 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb1, wfn3, rho_g, atomic_kind_set, &
1792 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1793 END IF
1794 CALL pw_zero(wfn_r)
1795 CALL pw_multiply(wfn_r, rho_r, wfn3)
1796 iwbt = i3
1797 IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1798 DO i4 = iwbt, SIZE(orbitals, 1)
1799 iwb2 = orbitals(i4, isp2)
1800 IF (eri_env%eri_gpw%store_wfn) THEN
1801 wfn4 => wfn_a(iwb2, isp2)
1802 ELSE
1803 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb2, wfn4, rho_g, atomic_kind_set, &
1804 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1805 END IF
1806 ! We reduce the amount of communication by collecting the local sums first and sum globally later
1807 erint = pw_integral_ab(wfn_r, wfn4, local_only=.true.)
1808 icount2 = icount2 + 1
1809 eri(icount2) = erint
1810 eri_index(icount2) = csr_idx_to_combined(iwb1, iwb2, nmo2)
1811 END DO
1812 END DO
1813 ! Now, we sum the integrals globally
1814 CALL eri_env%para_env_sub%sum(eri)
1815 ! and we reorder the integrals to prevent storing too small integrals
1816 intcount = 0
1817 icount2 = 0
1818 iwbs = 1
1819 IF (isp1 == isp2) iwbs = i1
1820 isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1821 DO i3 = iwbs, SIZE(orbitals, 1)
1822 iwb1 = orbitals(i3, isp2)
1823 iwbt = i3
1824 IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1825 DO i4 = iwbt, SIZE(orbitals, 1)
1826 iwb2 = orbitals(i4, isp2)
1827 intcount = intcount + 1
1828 erint = eri(intcount)
1829 IF (abs(erint) > eri_env%eps_integral) THEN
1830 IF (mod(intcount, eri_env%para_env_sub%num_pe) == eri_env%para_env_sub%mepos) THEN
1831 icount2 = icount2 + 1
1832 eri(icount2) = erint
1833 eri_index(icount2) = eri_index(intcount)
1834 END IF
1835 END IF
1836 END DO
1837 END DO
1838 stored_integrals = stored_integrals + icount2
1839 !
1840 CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1841 !
1842 DEALLOCATE (eri, eri_index)
1843 END DO
1844 ELSE
1845 cpabort("Unknown option")
1846 END IF
1847 END DO
1848 END DO
1849 END DO
1850
1851 IF (print1 .AND. iw > 0) THEN
1852 WRITE (iw, "(T2,'ERI_GPW|',' Number of Integrals stored locally',T71,I10)") stored_integrals
1853 END IF
1854
1855 IF (eri_env%eri_gpw%store_wfn) THEN
1856 DO ispin = 1, nspins
1857 DO i1 = 1, SIZE(orbitals, 1)
1858 iwfn = orbitals(i1, ispin)
1859 CALL wfn_a(iwfn, ispin)%release()
1860 END DO
1861 END DO
1862 DEALLOCATE (wfn_a)
1863 ELSE
1864 CALL wfn1%release()
1865 CALL wfn2%release()
1866 DEALLOCATE (wfn1, wfn2)
1867 IF (eri_env%method /= eri_method_gpw_ht) THEN
1868 CALL wfn3%release()
1869 CALL wfn4%release()
1870 DEALLOCATE (wfn3, wfn4)
1871 END IF
1872 END IF
1873 CALL auxbas_pw_pool%give_back_pw(wfn_r)
1874 CALL auxbas_pw_pool%give_back_pw(rho_g)
1875 CALL auxbas_pw_pool%give_back_pw(rho_r)
1876 CALL auxbas_pw_pool%give_back_pw(pot_g)
1877
1878 IF (eri_env%method == eri_method_gpw_ht) THEN
1879 DO ispin = 1, nspins
1880 CALL dbcsr_release(mo_coeff_as(ispin))
1881 CALL dbcsr_release(matrix_pq_rnu(ispin))
1882 CALL cp_fm_release(fm_matrix_pq_rnu(ispin))
1883 CALL cp_fm_release(fm_matrix_pq_rs(ispin))
1884 END DO
1885 DEALLOCATE (matrix_pq_rnu, fm_matrix_pq_rnu, fm_matrix_pq_rs)
1886 CALL deallocate_task_list(task_list_sub)
1887 END IF
1888 DO ispin = 1, nspins
1889 CALL dbcsr_release(mo_coeff_as(ispin))
1890 CALL cp_fm_release(fm_mo_coeff_as(ispin))
1891 END DO
1892 DEALLOCATE (mo_coeff_as, fm_mo_coeff_as)
1893 CALL release_neighbor_list_sets(sab_orb_sub)
1894 CALL cp_blacs_env_release(blacs_env_sub)
1895 CALL dbcsr_release(mat_munu%matrix)
1896 DEALLOCATE (mat_munu%matrix)
1897 CALL pw_env_release(pw_env_sub)
1898 ! Return to the old qs_control
1899 dft_control%qs_control => qs_control_old
1900 DEALLOCATE (qs_control%e_cutoff)
1901 DEALLOCATE (qs_control)
1902
1903 ! print out progress
1904 IF (iw > 0) THEN
1905 t2 = m_walltime()
1906 WRITE (iw, '(/,T2,A,T66,F14.2)') "ERI_GPW| ERI calculation took (sec)", t2 - t1
1907 CALL m_flush(iw)
1908 END IF
1909
1910 CALL timestop(handle)
1911
1912 END SUBROUTINE calculate_eri_gpw
1913
1914! **************************************************************************************************
1915!> \brief Sets the Green's function for the ERI calculation. Here we deal with the G=0 case!
1916!> \param green ...
1917!> \param eri_env ...
1918!> \par History
1919!> 04.2016 created [JGH]
1920!> 08.2025 added support for the LR truncation [SB]
1921! **************************************************************************************************
1922 SUBROUTINE pw_eri_green_create(green, eri_env)
1923
1924 TYPE(greens_fn_type), INTENT(INOUT) :: green
1925 TYPE(eri_type) :: eri_env
1926
1927 COMPLEX(KIND=dp) :: erf_fac_p, z_p
1928 INTEGER :: ig
1929 REAL(kind=dp) :: cossin_fac, ea, erfcos_fac, exp_prefac, &
1930 g, g0, g2, g3d, ga, ginf, omega, &
1931 omega2, rc, rc2
1932
1933 ! initialize influence function
1934 associate(gf => green%influence_fn, grid => green%influence_fn%pw_grid)
1935 SELECT CASE (green%method)
1936 CASE (periodic3d)
1937
1938 SELECT CASE (eri_env%operator)
1939 CASE (eri_operator_coulomb)
1940 DO ig = grid%first_gne0, grid%ngpts_cut_local
1941 g2 = grid%gsq(ig)
1942 gf%array(ig) = fourpi/g2
1943 END DO
1944 IF (grid%have_g0) gf%array(1) = 0.0_dp
1945
1946 CASE (eri_operator_yukawa)
1947 CALL cp_warn(__location__, "Yukawa operator has not been tested")
1948 omega2 = eri_env%omega**2
1949 DO ig = grid%first_gne0, grid%ngpts_cut_local
1950 g2 = grid%gsq(ig)
1951 gf%array(ig) = fourpi/(omega2 + g2)
1952 END DO
1953 IF (grid%have_g0) gf%array(1) = fourpi/omega2
1954
1955 CASE (eri_operator_erf)
1956 omega2 = eri_env%omega**2
1957 DO ig = grid%first_gne0, grid%ngpts_cut_local
1958 g2 = grid%gsq(ig)
1959 gf%array(ig) = fourpi/g2*exp(-0.25_dp*g2/omega2)
1960 END DO
1961 IF (grid%have_g0) gf%array(1) = 0.0_dp
1962
1963 CASE (eri_operator_erfc)
1964 omega2 = eri_env%omega**2
1965 DO ig = grid%first_gne0, grid%ngpts_cut_local
1966 g2 = grid%gsq(ig)
1967 gf%array(ig) = fourpi/g2*(1.0_dp - exp(-0.25_dp*g2/omega2))
1968 END DO
1969 IF (grid%have_g0) gf%array(1) = pi/omega2
1970
1971 CASE (eri_operator_trunc)
1972 rc = eri_env%cutoff_radius
1973 DO ig = grid%first_gne0, grid%ngpts_cut_local
1974 g2 = grid%gsq(ig)
1975 g = sqrt(g2)
1976 ! Taylor expansion around zero
1977 IF (g*rc >= 0.005_dp) THEN
1978 gf%array(ig) = fourpi/g2*(1.0_dp - cos(g*rc))
1979 ELSE
1980 gf%array(ig) = fourpi/g2*(g*rc)**2/2.0_dp*(1.0_dp - (g*rc)**2/12.0_dp)
1981 END IF
1982 END DO
1983 IF (grid%have_g0) gf%array(1) = twopi*rc**2
1984
1985 CASE (eri_operator_lr_trunc)
1986 omega = eri_env%omega
1987 omega2 = omega**2
1988 rc = eri_env%cutoff_radius
1989 rc2 = rc**2
1990 g0 = 0.001_dp ! threshold for the G=0 case
1991 ginf = 20.0_dp ! threshold for the Taylor exapnsion arounf G=∞
1992 DO ig = grid%first_gne0, grid%ngpts_cut_local
1993 g2 = grid%gsq(ig)
1994 g = sqrt(g2)
1995 IF (g <= 2.0_dp*g0) THEN
1996 gf%array(ig) = -pi/omega2*erf(omega*rc) &
1997 + twopi*rc2*erf(omega*rc) &
1998 + 2*rootpi*rc*exp(-omega2*rc2)/omega
1999 ELSE IF (g >= 2.0_dp*ginf*omega) THEN
2000 ! exponential prefactor
2001 exp_prefac = exp(-omega2*rc2)/(rootpi*(omega2*rc2 + 0.25_dp*g2/omega2))
2002 ! cos sin factor
2003 cossin_fac = omega*rc*cos(g*rc) - 0.5_dp*g/omega*sin(g*rc)
2004 ! real erf term with cosine
2005 erfcos_fac = erf(omega*rc)*cos(g*rc)
2006 ! Combine terms
2007 gf%array(ig) = fourpi/g2*(-exp_prefac*cossin_fac - erfcos_fac)
2008 ELSE
2009 ! exponential prefactor
2010 exp_prefac = twopi/g2*exp(-0.25_dp*g2/omega2)
2011 ! Compute complex arguments for erf
2012 z_p = cmplx(omega*rc, 0.5_dp*g/omega, kind=dp)
2013 ! Evaluate complex error functions
2014 erf_fac_p = 2.0_dp*real(erfz_fast(z_p))
2015 ! Real erf term with cosine
2016 erfcos_fac = fourpi/g2*erf(omega*rc)*cos(g*rc)
2017 ! Combine terms
2018 gf%array(ig) = exp_prefac*erf_fac_p - erfcos_fac
2019 END IF
2020 END DO
2021 IF (grid%have_g0) THEN
2022 gf%array(1) = -pi/omega2*erf(omega*rc) &
2023 + twopi*rc2*erf(omega*rc) &
2024 + 2*rootpi*rc*exp(-omega2*rc2)/omega
2025 END IF
2026
2027 CASE DEFAULT
2028 cpabort("Please specify a valid operator for the periodic Poisson solver")
2029 END SELECT
2030
2031 ! The analytic Poisson solver simply limits the domain of integration
2032 ! of the Fourier transform to a sphere of radius Rc, rather than integrating
2033 ! over all space (-∞,∞)
2034 CASE (analytic0d)
2035
2036 SELECT CASE (eri_env%operator)
2037 ! This is identical to the truncated Coulomb operator integrated
2038 ! over all space, when the truncation radius is equal to the radius of
2039 ! the Poisson solver
2040 CASE (eri_operator_coulomb, eri_operator_trunc)
2041 IF (eri_env%operator == eri_operator_coulomb) THEN
2042 rc = green%radius
2043 ELSE
2044 rc = eri_env%cutoff_radius
2045 END IF
2046 DO ig = grid%first_gne0, grid%ngpts_cut_local
2047 g2 = grid%gsq(ig)
2048 g = sqrt(g2)
2049 ! Taylor expansion around zero
2050 IF (g*rc >= 0.005_dp) THEN
2051 gf%array(ig) = fourpi/g2*(1.0_dp - cos(g*rc))
2052 ELSE
2053 gf%array(ig) = fourpi/g2*(g*rc)**2/2.0_dp*(1.0_dp - (g*rc)**2/12.0_dp)
2054 END IF
2055 END DO
2056 IF (grid%have_g0) gf%array(1) = twopi*rc**2
2057
2058 ! Not tested
2059 CASE (eri_operator_yukawa)
2060 CALL cp_warn(__location__, "Yukawa operator has not been tested")
2061 rc = green%radius
2062 omega = eri_env%omega
2063 ea = exp(-omega*rc)
2064 DO ig = grid%first_gne0, grid%ngpts_cut_local
2065 g2 = grid%gsq(ig)
2066 g = sqrt(g2)
2067 g3d = fourpi/(omega**2 + g2)
2068 gf%array(ig) = g3d*(1.0_dp - ea*(cos(g*rc) + omega/g*sin(g*rc)))
2069 END DO
2070 IF (grid%have_g0) gf%array(1) = fourpi/(omega**2)*(1.0_dp - ea*(1.0_dp + omega*rc))
2071
2072 ! Long-range Coulomb
2073 ! TODO: this should be equivalent to LR truncated Coulomb from above!
2074 CASE (eri_operator_erf, eri_operator_lr_trunc)
2075 IF (eri_env%operator == eri_operator_erf) THEN
2076 rc = green%radius
2077 ELSE
2078 rc = eri_env%cutoff_radius
2079 END IF
2080 omega2 = eri_env%omega**2
2081 DO ig = grid%first_gne0, grid%ngpts_cut_local
2082 g2 = grid%gsq(ig)
2083 g = sqrt(g2)
2084 ga = -0.25_dp*g2/omega2
2085 gf%array(ig) = fourpi/g2*exp(ga)*(1.0_dp - cos(g*rc))
2086 END DO
2087 IF (grid%have_g0) gf%array(1) = twopi*rc**2
2088
2089 ! Short-range Coulomb
2090 ! TODO: this should actually be properly derived and see whether it is correct
2091 CASE (eri_operator_erfc)
2092 CALL cp_warn(__location__, &
2093 "Short-range Coulomb operator may be incorrect with ANALYTIC0D Poisson solver")
2094 rc = green%radius
2095 omega2 = eri_env%omega**2
2096 DO ig = grid%first_gne0, grid%ngpts_cut_local
2097 g2 = grid%gsq(ig)
2098 g = sqrt(g2)
2099 ga = -0.25_dp*g2/omega2
2100 gf%array(ig) = fourpi/g2*(1.0_dp - exp(ga))*(1.0_dp - cos(g*rc))
2101 END DO
2102 IF (grid%have_g0) gf%array(1) = pi/omega2
2103
2104 CASE DEFAULT
2105 cpabort("Unsupported operator")
2106 END SELECT
2107
2108 CASE DEFAULT
2109 cpabort("Unsupported Poisson solver")
2110 END SELECT
2111 END associate
2112
2113 END SUBROUTINE pw_eri_green_create
2114
2115! **************************************************************************************************
2116!> \brief Adds data for a new row to the csr matrix
2117!> \param csr_mat ...
2118!> \param nnz ...
2119!> \param rdat ...
2120!> \param rind ...
2121!> \param irow ...
2122!> \par History
2123!> 04.2016 created [JGH]
2124! **************************************************************************************************
2125 SUBROUTINE update_csr_matrix(csr_mat, nnz, rdat, rind, irow)
2126
2127 TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
2128 INTEGER, INTENT(IN) :: nnz
2129 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: rdat
2130 INTEGER, DIMENSION(:), INTENT(IN) :: rind
2131 INTEGER, INTENT(IN) :: irow
2132
2133 INTEGER :: k, nrow, nze, nze_new
2134
2135 IF (irow /= 0) THEN
2136 nze = csr_mat%nze_local
2137 nze_new = nze + nnz
2138 ! values
2139 CALL reallocate(csr_mat%nzval_local%r_dp, 1, nze_new)
2140 csr_mat%nzval_local%r_dp(nze + 1:nze_new) = rdat(1:nnz)
2141 ! col indices
2142 CALL reallocate(csr_mat%colind_local, 1, nze_new)
2143 csr_mat%colind_local(nze + 1:nze_new) = rind(1:nnz)
2144 ! rows
2145 nrow = csr_mat%nrows_local
2146 CALL reallocate(csr_mat%rowptr_local, 1, irow + 1)
2147 csr_mat%rowptr_local(nrow + 1:irow) = nze + 1
2148 csr_mat%rowptr_local(irow + 1) = nze_new + 1
2149 ! nzerow
2150 CALL reallocate(csr_mat%nzerow_local, 1, irow)
2151 DO k = nrow + 1, irow
2152 csr_mat%nzerow_local(k) = csr_mat%rowptr_local(k + 1) - csr_mat%rowptr_local(k)
2153 END DO
2154 csr_mat%nrows_local = irow
2155 csr_mat%nze_local = csr_mat%nze_local + nnz
2156 END IF
2157 csr_mat%nze_total = csr_mat%nze_total + nnz
2158 csr_mat%has_indices = .true.
2159
2160 END SUBROUTINE update_csr_matrix
2161
2162! **************************************************************************************************
2163!> \brief Computes and prints the active orbitals on Cube Files
2164!> \param input ...
2165!> \param qs_env the qs_env in which the qs_env lives
2166!> \param mos ...
2167! **************************************************************************************************
2168 SUBROUTINE print_orbital_cubes(input, qs_env, mos)
2169 TYPE(section_vals_type), POINTER :: input
2170 TYPE(qs_environment_type), POINTER :: qs_env
2171 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
2172
2173 CHARACTER(LEN=default_path_length) :: filebody, filename, title
2174 INTEGER :: i, imo, isp, nmo, str(3), unit_nr
2175 INTEGER, DIMENSION(:), POINTER :: alist, blist, istride
2176 LOGICAL :: do_mo, explicit_a, explicit_b
2177 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2178 TYPE(cell_type), POINTER :: cell
2179 TYPE(cp_fm_type), POINTER :: mo_coeff
2180 TYPE(dft_control_type), POINTER :: dft_control
2181 TYPE(mp_para_env_type), POINTER :: para_env
2182 TYPE(particle_list_type), POINTER :: particles
2183 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2184 TYPE(pw_c1d_gs_type) :: wf_g
2185 TYPE(pw_env_type), POINTER :: pw_env
2186 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2187 TYPE(pw_r3d_rs_type) :: wf_r
2188 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2189 TYPE(qs_subsys_type), POINTER :: subsys
2190 TYPE(section_vals_type), POINTER :: dft_section, scf_input
2191
2192 CALL section_vals_val_get(input, "FILENAME", c_val=filebody)
2193 CALL section_vals_val_get(input, "STRIDE", i_vals=istride)
2194 IF (SIZE(istride) == 1) THEN
2195 str(1:3) = istride(1)
2196 ELSEIF (SIZE(istride) == 3) THEN
2197 str(1:3) = istride(1:3)
2198 ELSE
2199 cpabort("STRIDE arguments inconsistent")
2200 END IF
2201 CALL section_vals_val_get(input, "ALIST", i_vals=alist, explicit=explicit_a)
2202 CALL section_vals_val_get(input, "BLIST", i_vals=blist, explicit=explicit_b)
2203
2204 CALL get_qs_env(qs_env=qs_env, &
2205 dft_control=dft_control, &
2206 para_env=para_env, &
2207 subsys=subsys, &
2208 atomic_kind_set=atomic_kind_set, &
2209 qs_kind_set=qs_kind_set, &
2210 cell=cell, &
2211 particle_set=particle_set, &
2212 pw_env=pw_env, &
2213 input=scf_input)
2214
2215 CALL qs_subsys_get(subsys, particles=particles)
2216 !
2217 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2218 CALL auxbas_pw_pool%create_pw(wf_r)
2219 CALL auxbas_pw_pool%create_pw(wf_g)
2220 !
2221 dft_section => section_vals_get_subs_vals(scf_input, "DFT")
2222 !
2223 DO isp = 1, SIZE(mos)
2224 CALL get_mo_set(mo_set=mos(isp), mo_coeff=mo_coeff, nmo=nmo)
2225
2226 IF (SIZE(mos) > 1) THEN
2227 SELECT CASE (isp)
2228 CASE (1)
2229 CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2230 dft_section, 4, 0, final_mos=.true., spin="ALPHA")
2231 CASE (2)
2232 CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2233 dft_section, 4, 0, final_mos=.true., spin="BETA")
2234 CASE DEFAULT
2235 cpabort("Invalid spin")
2236 END SELECT
2237 ELSE
2238 CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2239 dft_section, 4, 0, final_mos=.true.)
2240 END IF
2241
2242 DO imo = 1, nmo
2243 IF (isp == 1 .AND. explicit_a) THEN
2244 IF (alist(1) == -1) THEN
2245 do_mo = .true.
2246 ELSE
2247 do_mo = .false.
2248 DO i = 1, SIZE(alist)
2249 IF (imo == alist(i)) do_mo = .true.
2250 END DO
2251 END IF
2252 ELSE IF (isp == 2 .AND. explicit_b) THEN
2253 IF (blist(1) == -1) THEN
2254 do_mo = .true.
2255 ELSE
2256 do_mo = .false.
2257 DO i = 1, SIZE(blist)
2258 IF (imo == blist(i)) do_mo = .true.
2259 END DO
2260 END IF
2261 ELSE
2262 do_mo = .true.
2263 END IF
2264 IF (.NOT. do_mo) cycle
2265 CALL calculate_wavefunction(mo_coeff, imo, wf_r, wf_g, atomic_kind_set, &
2266 qs_kind_set, cell, dft_control, particle_set, pw_env)
2267 IF (para_env%is_source()) THEN
2268 WRITE (filename, '(A,A1,I4.4,A1,I1.1,A)') trim(filebody), "_", imo, "_", isp, ".cube"
2269 CALL open_file(filename, unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE")
2270 WRITE (title, *) "Active Orbital ", imo, " spin ", isp
2271 ELSE
2272 unit_nr = -1
2273 END IF
2274 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=istride)
2275 IF (para_env%is_source()) THEN
2276 CALL close_file(unit_nr)
2277 END IF
2278 END DO
2279 END DO
2280
2281 CALL auxbas_pw_pool%give_back_pw(wf_r)
2282 CALL auxbas_pw_pool%give_back_pw(wf_g)
2283
2284 END SUBROUTINE print_orbital_cubes
2285
2286! **************************************************************************************************
2287!> \brief Writes a FCIDUMP file
2288!> \param active_space_env ...
2289!> \param as_input ...
2290!> \param restricted ...
2291!> \par History
2292!> 04.2016 created [JGH]
2293! **************************************************************************************************
2294 SUBROUTINE fcidump(active_space_env, as_input, restricted)
2295
2296 TYPE(active_space_type), POINTER :: active_space_env
2297 TYPE(section_vals_type), POINTER :: as_input
2298 LOGICAL, INTENT(IN) :: restricted
2299
2300 INTEGER :: i, i1, i2, i3, i4, isym, iw, m1, m2, &
2301 ms2, nmo, norb, nspins
2302 REAL(kind=dp) :: checksum, esub
2303 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: fmat
2304 TYPE(cp_logger_type), POINTER :: logger
2305 TYPE(eri_fcidump_checksum) :: eri_checksum
2306
2307 checksum = 0.0_dp
2308
2309 logger => cp_get_default_logger()
2310 iw = cp_print_key_unit_nr(logger, as_input, "FCIDUMP", &
2311 extension=".fcidump", file_status="REPLACE", file_action="WRITE", file_form="FORMATTED")
2312 !
2313 nspins = active_space_env%nspins
2314 norb = SIZE(active_space_env%active_orbitals, 1)
2315 ms2 = active_space_env%multiplicity - 1
2316 IF (nspins == 1 .OR. restricted) THEN
2317 ! Closed shell or restricted open-shell
2318 associate(nelec => active_space_env%nelec_active)
2319
2320 IF (iw > 0) THEN
2321 WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2322 isym = 1
2323 WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2324 isym = 0
2325 WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2326 IF (restricted) WRITE (iw, "(A,I1,A)") " UHF=", 0, ","
2327 WRITE (iw, "(A)") " /"
2328 END IF
2329 !
2330 ! Print integrals: ERI
2331 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2332 eri_fcidump_print(iw, 1, 1), 1, 1)
2333 CALL eri_checksum%set(1, 1)
2334 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2335
2336 ! Print integrals: Fij
2337 ! replicate Fock matrix
2338 nmo = active_space_env%eri%norb
2339 ALLOCATE (fmat(nmo, nmo))
2340 CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2341 IF (iw > 0) THEN
2342 i3 = 0; i4 = 0
2343 DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2344 i1 = active_space_env%active_orbitals(m1, 1)
2345 DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2346 i2 = active_space_env%active_orbitals(m2, 1)
2347 checksum = checksum + abs(fmat(i1, i2))
2348 WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2349 END DO
2350 END DO
2351 END IF
2352 DEALLOCATE (fmat)
2353 ! Print energy
2354 esub = active_space_env%energy_inactive
2355 i1 = 0; i2 = 0; i3 = 0; i4 = 0
2356 checksum = checksum + abs(esub)
2357 IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2358 END associate
2359
2360 ELSE
2361 associate(nelec => active_space_env%nelec_active)
2362
2363 IF (iw > 0) THEN
2364 WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2365 isym = 1
2366 WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2367 isym = 0
2368 WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2369 WRITE (iw, "(A,I1,A)") " UHF=", 1, ","
2370 WRITE (iw, "(A)") " /"
2371 END IF
2372 !
2373 ! Print integrals: ERI
2374 ! alpha-alpha
2375 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2376 eri_fcidump_print(iw, 1, 1), 1, 1)
2377 CALL eri_checksum%set(1, 1)
2378 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2379 ! alpha-beta
2380 CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, &
2381 eri_fcidump_print(iw, 1, norb + 1), 1, 2)
2382 CALL eri_checksum%set(1, norb + 1)
2383 CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, eri_checksum, 1, 2)
2384 ! beta-beta
2385 CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, &
2386 eri_fcidump_print(iw, norb + 1, norb + 1), 2, 2)
2387 CALL eri_checksum%set(norb + 1, norb + 1)
2388 CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, eri_checksum, 2, 2)
2389 ! Print integrals: Fij
2390 ! alpha
2391 nmo = active_space_env%eri%norb
2392 ALLOCATE (fmat(nmo, nmo))
2393 CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2394 IF (iw > 0) THEN
2395 i3 = 0; i4 = 0
2396 DO m1 = 1, norb
2397 i1 = active_space_env%active_orbitals(m1, 1)
2398 DO m2 = m1, norb
2399 i2 = active_space_env%active_orbitals(m2, 1)
2400 checksum = checksum + abs(fmat(i1, i2))
2401 WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2402 END DO
2403 END DO
2404 END IF
2405 DEALLOCATE (fmat)
2406 ! beta
2407 ALLOCATE (fmat(nmo, nmo))
2408 CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(2), fmat)
2409 IF (iw > 0) THEN
2410 i3 = 0; i4 = 0
2411 DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2412 i1 = active_space_env%active_orbitals(m1, 2)
2413 DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2414 i2 = active_space_env%active_orbitals(m2, 2)
2415 checksum = checksum + abs(fmat(i1, i2))
2416 WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1 + norb, m2 + norb, i3, i4
2417 END DO
2418 END DO
2419 END IF
2420 DEALLOCATE (fmat)
2421 ! Print energy
2422 esub = active_space_env%energy_inactive
2423 i1 = 0; i2 = 0; i3 = 0; i4 = 0
2424 checksum = checksum + abs(esub)
2425 IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2426 END associate
2427 END IF
2428 !
2429 CALL cp_print_key_finished_output(iw, logger, as_input, "FCIDUMP")
2430
2431 !>>
2432 iw = cp_logger_get_default_io_unit(logger)
2433 IF (iw > 0) WRITE (iw, '(T4,A,T66,F12.8)') "FCIDUMP| Checksum:", eri_checksum%checksum + checksum
2434 !<<
2435
2436 END SUBROUTINE fcidump
2437
2438! **************************************************************************************************
2439!> \brief replicate and symmetrize a matrix
2440!> \param norb the number of orbitals
2441!> \param distributed_matrix ...
2442!> \param replicated_matrix ...
2443! **************************************************************************************************
2444 SUBROUTINE replicate_and_symmetrize_matrix(norb, distributed_matrix, replicated_matrix)
2445 INTEGER, INTENT(IN) :: norb
2446 TYPE(cp_fm_type), INTENT(IN) :: distributed_matrix
2447 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: replicated_matrix
2448
2449 INTEGER :: i1, i2
2450 REAL(dp) :: mval
2451
2452 replicated_matrix(:, :) = 0.0_dp
2453 DO i1 = 1, norb
2454 DO i2 = i1, norb
2455 CALL cp_fm_get_element(distributed_matrix, i1, i2, mval)
2456 replicated_matrix(i1, i2) = mval
2457 replicated_matrix(i2, i1) = mval
2458 END DO
2459 END DO
2460 END SUBROUTINE replicate_and_symmetrize_matrix
2461
2462! **************************************************************************************************
2463!> \brief Calculates active space Fock matrix and inactive energy
2464!> \param active_space_env ...
2465!> \param restricted ...
2466!> \par History
2467!> 06.2016 created [JGH]
2468! **************************************************************************************************
2469 SUBROUTINE subspace_fock_matrix(active_space_env, restricted)
2470
2471 TYPE(active_space_type), POINTER :: active_space_env
2472 LOGICAL, INTENT(IN) :: restricted
2473
2474 INTEGER :: i1, i2, is, norb, nspins
2475 REAL(kind=dp) :: eeri, eref, esub, mval
2476 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ks_a_mat, ks_a_ref, ks_b_mat, ks_b_ref, &
2477 ks_mat, ks_ref, p_a_mat, p_b_mat, p_mat
2478 TYPE(cp_fm_type), POINTER :: matrix, mo_coef
2479 TYPE(dbcsr_csr_type), POINTER :: eri, eri_aa, eri_ab, eri_bb
2480
2481 eref = active_space_env%energy_ref
2482 nspins = active_space_env%nspins
2483
2484 IF (nspins == 1) THEN
2485 CALL get_mo_set(active_space_env%mos_active(1), nmo=norb, mo_coeff=mo_coef)
2486 !
2487 ! Loop over ERI, calculate subspace HF energy and Fock matrix
2488 !
2489 ! replicate KS, Core, and P matrices
2490 ALLOCATE (ks_mat(norb, norb), ks_ref(norb, norb), p_mat(norb, norb))
2491 ks_ref = 0.0_dp
2492
2493 ! ks_mat contains the KS/Fock matrix (of full density) projected onto the AS MO subspace (f_ref in eq. 19)
2494 CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_mat)
2495 CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_mat)
2496
2497 ! compute ks_ref = V_H[rho^A] + V_HFX[rho^A]
2498 eri => active_space_env%eri%eri(1)%csr_mat
2499 CALL build_subspace_fock_matrix(active_space_env%active_orbitals, eri, p_mat, ks_ref, &
2500 active_space_env%eri%comm_exchange)
2501
2502 ! compute eeri = E_H[rho^A] + E_HFX[rho^A] as
2503 ! eeri = 1/2 * (SUM_pq (V_H[rho^A] + V_HFX[rho^A])_pq * D^A_pq)
2504 eeri = 0.5_dp*sum(ks_ref*p_mat)
2505
2506 ! now calculate the inactive energy acoording to eq. 19, that is
2507 ! esub = E^I = E_ref - f_ref .* D^A + E_H[rho^A] + E_HFX[rho^A]
2508 ! where f^ref = ks_mat, which is the KS/Fock matrix in MO basis, transformed previously
2509 ! and is equal to ks_mat = h^0 + V_core + V_H[rho] + V_HFX[rho]
2510 esub = eref - sum(ks_mat(1:norb, 1:norb)*p_mat(1:norb, 1:norb)) + eeri
2511
2512 ! reuse ks_mat to store f^I = f^ref - (V_H[rho^A] + V_HFX[rho^A]) according to eq. 20
2513 ks_mat(1:norb, 1:norb) = ks_mat(1:norb, 1:norb) - ks_ref(1:norb, 1:norb)
2514 ! this is now the embedding potential for the AS calculation!
2515
2516 active_space_env%energy_inactive = esub
2517
2518 CALL cp_fm_release(active_space_env%fock_sub)
2519 ALLOCATE (active_space_env%fock_sub(nspins))
2520 DO is = 1, nspins
2521 matrix => active_space_env%ks_sub(is)
2522 CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2523 name="Active Fock operator")
2524 END DO
2525 matrix => active_space_env%fock_sub(1)
2526 DO i1 = 1, norb
2527 DO i2 = 1, norb
2528 mval = ks_mat(i1, i2)
2529 CALL cp_fm_set_element(matrix, i1, i2, mval)
2530 END DO
2531 END DO
2532 ELSE
2533
2534 CALL get_mo_set(active_space_env%mos_active(1), nmo=norb)
2535 !
2536 ! Loop over ERI, calculate subspace HF energy and Fock matrix
2537 !
2538 ! replicate KS, Core, and P matrices
2539 ALLOCATE (ks_a_mat(norb, norb), ks_b_mat(norb, norb), &
2540 & ks_a_ref(norb, norb), ks_b_ref(norb, norb), &
2541 & p_a_mat(norb, norb), p_b_mat(norb, norb))
2542 ks_a_ref(:, :) = 0.0_dp; ks_b_ref(:, :) = 0.0_dp
2543
2544 CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_a_mat)
2545 CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(2), p_b_mat)
2546 CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_a_mat)
2547 CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(2), ks_b_mat)
2548 !
2549 !
2550 IF (restricted) THEN
2551 ! In the restricted case, we use the same ERIs for each spin channel
2552 eri_aa => active_space_env%eri%eri(1)%csr_mat
2553 CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_aa, p_a_mat, p_b_mat, ks_a_ref, &
2554 tr_mixed_eri=.false., comm_exchange=active_space_env%eri%comm_exchange)
2555 CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_aa, p_b_mat, p_a_mat, ks_b_ref, &
2556 tr_mixed_eri=.true., comm_exchange=active_space_env%eri%comm_exchange)
2557 ELSE
2558 eri_aa => active_space_env%eri%eri(1)%csr_mat
2559 eri_ab => active_space_env%eri%eri(2)%csr_mat
2560 eri_bb => active_space_env%eri%eri(3)%csr_mat
2561 CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, &
2562 tr_mixed_eri=.false., comm_exchange=active_space_env%eri%comm_exchange)
2563 CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_bb, eri_ab, p_b_mat, p_a_mat, ks_b_ref, &
2564 tr_mixed_eri=.true., comm_exchange=active_space_env%eri%comm_exchange)
2565 END IF
2566 !
2567 ! calculate energy
2568 eeri = 0.0_dp
2569 eeri = 0.5_dp*(sum(ks_a_ref*p_a_mat) + sum(ks_b_ref*p_b_mat))
2570 esub = eref - sum(ks_a_mat*p_a_mat) - sum(ks_b_mat*p_b_mat) + eeri
2571 ks_a_mat(:, :) = ks_a_mat(:, :) - ks_a_ref(:, :)
2572 ks_b_mat(:, :) = ks_b_mat(:, :) - ks_b_ref(:, :)
2573 !
2574 active_space_env%energy_inactive = esub
2575 !
2576 CALL cp_fm_release(active_space_env%fock_sub)
2577 ALLOCATE (active_space_env%fock_sub(nspins))
2578 DO is = 1, nspins
2579 matrix => active_space_env%ks_sub(is)
2580 CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2581 name="Active Fock operator")
2582 END DO
2583
2584 matrix => active_space_env%fock_sub(1)
2585 DO i1 = 1, norb
2586 DO i2 = 1, norb
2587 mval = ks_a_mat(i1, i2)
2588 CALL cp_fm_set_element(matrix, i1, i2, mval)
2589 END DO
2590 END DO
2591 matrix => active_space_env%fock_sub(2)
2592 DO i1 = 1, norb
2593 DO i2 = 1, norb
2594 mval = ks_b_mat(i1, i2)
2595 CALL cp_fm_set_element(matrix, i1, i2, mval)
2596 END DO
2597 END DO
2598
2599 END IF
2600
2601 END SUBROUTINE subspace_fock_matrix
2602
2603! **************************************************************************************************
2604!> \brief build subspace fockian
2605!> \param active_orbitals the active orbital indices
2606!> \param eri two electon integrals in MO
2607!> \param p_mat density matrix
2608!> \param ks_ref fockian matrix
2609!> \param comm_exchange ...
2610! **************************************************************************************************
2611 SUBROUTINE build_subspace_fock_matrix(active_orbitals, eri, p_mat, ks_ref, comm_exchange)
2612 INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2613 TYPE(dbcsr_csr_type), INTENT(IN) :: eri
2614 REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_mat
2615 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_ref
2616 TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2617
2618 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_subspace_fock_matrix'
2619
2620 INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2621 i34l, i4, irptr, m1, m2, nindex, &
2622 nmo_total, norb
2623 REAL(dp) :: erint
2624 TYPE(mp_comm_type) :: mp_group
2625
2626 CALL timeset(routinen, handle)
2627
2628 ! Nothing to do
2629 norb = SIZE(active_orbitals, 1)
2630 nmo_total = SIZE(p_mat, 1)
2631 nindex = (nmo_total*(nmo_total + 1))/2
2632 CALL mp_group%set_handle(eri%mp_group%get_handle())
2633 DO m1 = 1, norb
2634 i1 = active_orbitals(m1, 1)
2635 DO m2 = m1, norb
2636 i2 = active_orbitals(m2, 1)
2637 i12 = csr_idx_to_combined(i1, i2, nmo_total)
2638 IF (mod(i12 - 1, comm_exchange%num_pe) == comm_exchange%mepos) THEN
2639 i12l = (i12 - 1)/comm_exchange%num_pe + 1
2640 irptr = eri%rowptr_local(i12l) - 1
2641 DO i34l = 1, eri%nzerow_local(i12l)
2642 i34 = eri%colind_local(irptr + i34l)
2643 CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2644 erint = eri%nzval_local%r_dp(irptr + i34l)
2645 ! Coulomb
2646 ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2647 IF (i3 /= i4) THEN
2648 ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2649 END IF
2650 IF (i12 /= i34) THEN
2651 ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2652 IF (i1 /= i2) THEN
2653 ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2654 END IF
2655 END IF
2656 ! Exchange
2657 erint = -0.5_dp*erint
2658 ks_ref(i1, i3) = ks_ref(i1, i3) + erint*p_mat(i2, i4)
2659 IF (i1 /= i2) THEN
2660 ks_ref(i2, i3) = ks_ref(i2, i3) + erint*p_mat(i1, i4)
2661 END IF
2662 IF (i3 /= i4) THEN
2663 ks_ref(i1, i4) = ks_ref(i1, i4) + erint*p_mat(i2, i3)
2664 END IF
2665 IF (i1 /= i2 .AND. i3 /= i4) THEN
2666 ks_ref(i2, i4) = ks_ref(i2, i4) + erint*p_mat(i1, i3)
2667 END IF
2668 END DO
2669 END IF
2670 END DO
2671 END DO
2672 !
2673 DO m1 = 1, norb
2674 i1 = active_orbitals(m1, 1)
2675 DO m2 = m1, norb
2676 i2 = active_orbitals(m2, 1)
2677 ks_ref(i2, i1) = ks_ref(i1, i2)
2678 END DO
2679 END DO
2680 CALL mp_group%sum(ks_ref)
2681
2682 CALL timestop(handle)
2683
2684 END SUBROUTINE build_subspace_fock_matrix
2685
2686! **************************************************************************************************
2687!> \brief build subspace fockian for unrestricted spins
2688!> \param active_orbitals the active orbital indices
2689!> \param eri_aa two electon integrals in MO with parallel spins
2690!> \param eri_ab two electon integrals in MO with anti-parallel spins
2691!> \param p_a_mat density matrix for up-spin
2692!> \param p_b_mat density matrix for down-spin
2693!> \param ks_a_ref fockian matrix for up-spin
2694!> \param tr_mixed_eri boolean to indicate Coulomb interaction alignment
2695!> \param comm_exchange ...
2696! **************************************************************************************************
2697 SUBROUTINE build_subspace_spin_fock_matrix(active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, tr_mixed_eri, &
2698 comm_exchange)
2699 INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2700 TYPE(dbcsr_csr_type), INTENT(IN) :: eri_aa, eri_ab
2701 REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_a_mat, p_b_mat
2702 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_a_ref
2703 LOGICAL, INTENT(IN) :: tr_mixed_eri
2704 TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2705
2706 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_subspace_spin_fock_matrix'
2707
2708 INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2709 i34l, i4, irptr, m1, m2, nindex, &
2710 nmo_total, norb, spin1, spin2
2711 REAL(dp) :: erint
2712 TYPE(mp_comm_type) :: mp_group
2713
2714 CALL timeset(routinen, handle)
2715
2716 norb = SIZE(active_orbitals, 1)
2717 nmo_total = SIZE(p_a_mat, 1)
2718 nindex = (nmo_total*(nmo_total + 1))/2
2719 IF (tr_mixed_eri) THEN
2720 spin1 = 2
2721 spin2 = 1
2722 ELSE
2723 spin1 = 1
2724 spin2 = 2
2725 END IF
2726 DO m1 = 1, norb
2727 i1 = active_orbitals(m1, spin1)
2728 DO m2 = m1, norb
2729 i2 = active_orbitals(m2, spin1)
2730 i12 = csr_idx_to_combined(i1, i2, nmo_total)
2731 IF (mod(i12 - 1, comm_exchange%num_pe) == comm_exchange%mepos) THEN
2732 i12l = (i12 - 1)/comm_exchange%num_pe + 1
2733 irptr = eri_aa%rowptr_local(i12l) - 1
2734 DO i34l = 1, eri_aa%nzerow_local(i12l)
2735 i34 = eri_aa%colind_local(irptr + i34l)
2736 CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2737 erint = eri_aa%nzval_local%r_dp(irptr + i34l)
2738 ! Coulomb
2739 !F_ij += (ij|kl)*d_kl
2740 ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_a_mat(i3, i4)
2741 IF (i12 /= i34) THEN
2742 !F_kl += (ij|kl)*d_ij
2743 ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_a_mat(i1, i2)
2744 END IF
2745 ! Exchange
2746 erint = -1.0_dp*erint
2747 !F_ik -= (ij|kl)*d_jl
2748 ks_a_ref(i1, i3) = ks_a_ref(i1, i3) + erint*p_a_mat(i2, i4)
2749 IF (i1 /= i2) THEN
2750 !F_jk -= (ij|kl)*d_il
2751 ks_a_ref(i2, i3) = ks_a_ref(i2, i3) + erint*p_a_mat(i1, i4)
2752 END IF
2753 IF (i3 /= i4) THEN
2754 !F_il -= (ij|kl)*d_jk
2755 ks_a_ref(i1, i4) = ks_a_ref(i1, i4) + erint*p_a_mat(i2, i3)
2756 END IF
2757 IF (i1 /= i2 .AND. i3 /= i4) THEN
2758 !F_jl -= (ij|kl)*d_ik
2759 ks_a_ref(i2, i4) = ks_a_ref(i2, i4) + erint*p_a_mat(i1, i3)
2760 END IF
2761 END DO
2762 END IF
2763 END DO
2764 END DO
2765 !
2766
2767 DO m1 = 1, norb
2768 i1 = active_orbitals(m1, 1)
2769 DO m2 = m1, norb
2770 i2 = active_orbitals(m2, 1)
2771 i12 = csr_idx_to_combined(i1, i2, nmo_total)
2772 IF (mod(i12 - 1, comm_exchange%num_pe) == comm_exchange%mepos) THEN
2773 i12l = (i12 - 1)/comm_exchange%num_pe + 1
2774 irptr = eri_ab%rowptr_local(i12l) - 1
2775 DO i34l = 1, eri_ab%nzerow_local(i12l)
2776 i34 = eri_ab%colind_local(irptr + i34l)
2777 CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2778 erint = eri_ab%nzval_local%r_dp(irptr + i34l)
2779 ! Coulomb
2780 IF (tr_mixed_eri) THEN
2781 !F_kl += (kl beta|ij alpha )*d_alpha_ij
2782 ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_b_mat(i1, i2)
2783 ELSE
2784 !F_ij += (ij alpha|kl beta )*d_beta_kl
2785 ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_b_mat(i3, i4)
2786 END IF
2787 END DO
2788 END IF
2789 END DO
2790 END DO
2791 !
2792 DO m1 = 1, norb
2793 i1 = active_orbitals(m1, spin1)
2794 DO m2 = m1, norb
2795 i2 = active_orbitals(m2, spin1)
2796 ks_a_ref(i2, i1) = ks_a_ref(i1, i2)
2797 END DO
2798 END DO
2799 CALL mp_group%set_handle(eri_aa%mp_group%get_handle())
2800 CALL mp_group%sum(ks_a_ref)
2801
2802 CALL timestop(handle)
2803
2804 END SUBROUTINE build_subspace_spin_fock_matrix
2805
2806! **************************************************************************************************
2807!> \brief Creates a local basis
2808!> \param pro_basis_set ...
2809!> \param zval ...
2810!> \param ishell ...
2811!> \param nshell ...
2812!> \param lnam ...
2813!> \par History
2814!> 05.2016 created [JGH]
2815! **************************************************************************************************
2816 SUBROUTINE create_pro_basis(pro_basis_set, zval, ishell, nshell, lnam)
2817 TYPE(gto_basis_set_type), POINTER :: pro_basis_set
2818 INTEGER, INTENT(IN) :: zval, ishell
2819 INTEGER, DIMENSION(:), INTENT(IN) :: nshell
2820 CHARACTER(len=*), DIMENSION(:), INTENT(IN) :: lnam
2821
2822 CHARACTER(len=6), DIMENSION(:), POINTER :: sym
2823 INTEGER :: i, l, nj
2824 INTEGER, DIMENSION(4, 7) :: ne
2825 INTEGER, DIMENSION(:), POINTER :: lq, nq
2826 REAL(kind=dp), DIMENSION(:), POINTER :: zet
2827 TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2828
2829 cpassert(.NOT. ASSOCIATED(pro_basis_set))
2830 NULLIFY (sto_basis_set)
2831
2832 ! electronic configuration
2833 ne = 0
2834 DO l = 1, 4 !lq(1)+1
2835 nj = 2*(l - 1) + 1
2836 DO i = l, 7 ! nq(1)
2837 ne(l, i) = ptable(zval)%e_conv(l - 1) - 2*nj*(i - l)
2838 ne(l, i) = max(ne(l, i), 0)
2839 ne(l, i) = min(ne(l, i), 2*nj)
2840 END DO
2841 END DO
2842 ALLOCATE (nq(ishell), lq(ishell), zet(ishell), sym(ishell))
2843 DO i = 1, ishell
2844 nq(i) = nshell(i)
2845 SELECT CASE (lnam(i))
2846 CASE ('S', 's')
2847 lq(i) = 0
2848 CASE ('P', 'p')
2849 lq(i) = 1
2850 CASE ('D', 'd')
2851 lq(i) = 2
2852 CASE ('F', 'f')
2853 lq(i) = 3
2854 CASE DEFAULT
2855 cpabort("Wrong l QN")
2856 END SELECT
2857 sym(i) = lnam(i)
2858 zet(i) = srules(zval, ne, nq(1), lq(1))
2859 END DO
2860 CALL allocate_sto_basis_set(sto_basis_set)
2861 CALL set_sto_basis_set(sto_basis_set, nshell=1, nq=nq, lq=lq, zet=zet, symbol=sym)
2862 CALL create_gto_from_sto_basis(sto_basis_set, pro_basis_set, 6)
2863 pro_basis_set%norm_type = 2
2864 CALL init_orb_basis_set(pro_basis_set)
2865 CALL deallocate_sto_basis_set(sto_basis_set)
2866
2867 END SUBROUTINE create_pro_basis
2868
2869! **************************************************************************************************
2870!> \brief Update the density matrix in AO basis with the active density contribution
2871!> \param active_space_env the active space environment
2872!> \param rho_ao the density matrix in AO basis
2873! **************************************************************************************************
2874 SUBROUTINE update_density_ao(active_space_env, rho_ao)
2875 TYPE(active_space_type), POINTER :: active_space_env
2876 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2877
2878 INTEGER :: ispin, nao, nmo, nspins
2879 TYPE(cp_fm_type) :: r, u
2880 TYPE(cp_fm_type), POINTER :: c_active, p_active_mo
2881 TYPE(dbcsr_type), POINTER :: p_inactive_ao
2882 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2883
2884 ! Transform the AS density matrix P_MO to the atomic orbital basis,
2885 ! this is simply C * P_MO * C^T
2886 nspins = active_space_env%nspins
2887 mos_active => active_space_env%mos_active
2888 DO ispin = 1, nspins
2889 ! size of p_inactive_ao is (nao x nao)
2890 p_inactive_ao => active_space_env%pmat_inactive(ispin)%matrix
2891
2892 ! copy p_inactive_ao to rho_ao
2893 CALL dbcsr_copy(rho_ao(ispin)%matrix, p_inactive_ao)
2894
2895 ! size of p_active_mo is (nmo x nmo)
2896 p_active_mo => active_space_env%p_active(ispin)
2897
2898 ! calculate R = p_mo
2899 CALL cp_fm_create(r, p_active_mo%matrix_struct)
2900 CALL cp_fm_to_fm(p_active_mo, r)
2901
2902 ! calculate U = C * p_mo
2903 CALL get_mo_set(mos_active(ispin), mo_coeff=c_active, nao=nao, nmo=nmo)
2904 CALL cp_fm_create(u, c_active%matrix_struct)
2905 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, c_active, r, 0.0_dp, u)
2906
2907 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(ispin)%matrix, &
2908 matrix_v=u, matrix_g=c_active, ncol=nmo, alpha=1.0_dp)
2909
2910 CALL cp_fm_release(r)
2911 CALL cp_fm_release(u)
2912 END DO
2913
2914 END SUBROUTINE update_density_ao
2915
2916! **************************************************************************************************
2917!> \brief Print each value on the master node
2918!> \param this object reference
2919!> \param i i-index
2920!> \param j j-index
2921!> \param k k-index
2922!> \param l l-index
2923!> \param val value of the integral at (i,j,k.l)
2924!> \return always true to dump all integrals
2925! **************************************************************************************************
2926 LOGICAL FUNCTION eri_fcidump_print_func(this, i, j, k, l, val) RESULT(cont)
2927 CLASS(eri_fcidump_print), INTENT(inout) :: this
2928 INTEGER, INTENT(in) :: i, j, k, l
2929 REAL(kind=dp), INTENT(in) :: val
2930
2931 ! write to the actual file only on the master
2932 IF (this%unit_nr > 0) THEN
2933 WRITE (this%unit_nr, "(ES23.16,4I4)") val, i + this%bra_start - 1, j + this%bra_start - 1, &
2934 & k + this%ket_start - 1, l + this%ket_start - 1
2935 END IF
2936
2937 cont = .true.
2938 END FUNCTION eri_fcidump_print_func
2939
2940! **************************************************************************************************
2941!> \brief checksum each value on the master node
2942!> \param this object reference
2943!> \param i i-index
2944!> \param j j-index
2945!> \param k k-index
2946!> \param l l-index
2947!> \param val value of the integral at (i,j,k.l)
2948!> \return always true to dump all integrals
2949! **************************************************************************************************
2950 LOGICAL FUNCTION eri_fcidump_checksum_func(this, i, j, k, l, val) RESULT(cont)
2951 CLASS(eri_fcidump_checksum), INTENT(inout) :: this
2952 INTEGER, INTENT(in) :: i, j, k, l
2953 REAL(kind=dp), INTENT(in) :: val
2954 mark_used(i)
2955 mark_used(j)
2956 mark_used(k)
2957 mark_used(l)
2958
2959 this%checksum = this%checksum + abs(val)
2960
2961 cont = .true.
2962 END FUNCTION eri_fcidump_checksum_func
2963
2964! **************************************************************************************************
2965!> \brief Compute and print the AS rdm and the natural orbitals occupation numbers
2966!> \param active_space_env active space environment
2967!> \param iw output unit
2968!> \author Stefano Battaglia
2969! **************************************************************************************************
2970 SUBROUTINE print_pmat_noon(active_space_env, iw)
2971 TYPE(active_space_type), POINTER :: active_space_env
2972 INTEGER :: iw
2973
2974 INTEGER :: i1, i2, ii, ispin, jm, m1, m2, &
2975 nmo_active, nspins
2976 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: noon, pmat
2977 TYPE(cp_fm_type), POINTER :: p_active
2978
2979 nspins = active_space_env%nspins
2980 nmo_active = active_space_env%nmo_active
2981
2982 ALLOCATE (noon(nmo_active, nspins))
2983 ALLOCATE (pmat(nmo_active, nmo_active))
2984
2985 DO ispin = 1, nspins
2986 p_active => active_space_env%p_active(ispin)
2987 noon(:, ispin) = 0.0_dp
2988 pmat = 0.0_dp
2989
2990 DO i1 = 1, nmo_active
2991 m1 = active_space_env%active_orbitals(i1, ispin)
2992 DO i2 = 1, nmo_active
2993 m2 = active_space_env%active_orbitals(i2, ispin)
2994 CALL cp_fm_get_element(p_active, m1, m2, pmat(i1, i2))
2995 END DO
2996 END DO
2997
2998 IF (iw > 0) THEN
2999 WRITE (iw, '(/,T3,A,I2,A)') "Active space density matrix for spin ", ispin
3000 DO i1 = 1, nmo_active
3001 DO ii = 1, nmo_active, 8
3002 jm = min(7, nmo_active - ii)
3003 WRITE (iw, '(T3,6(F9.4))') (pmat(i1, ii + i2), i2=0, jm)
3004 END DO
3005 END DO
3006 END IF
3007
3008 ! diagonalize the density matrix
3009 CALL diamat_all(pmat, noon(:, ispin))
3010
3011 IF (iw > 0) THEN
3012 WRITE (iw, '(/,T3,A,I2,A)') "Natural orbitals occupation numbers for spin ", ispin
3013 DO i1 = 1, nmo_active, 8
3014 jm = min(7, nmo_active - i1)
3015 ! noons are stored in ascending order, so reverse-print them
3016 WRITE (iw, '(T3,6(F9.4))') (noon(nmo_active - i1 - i2 + 1, ispin), i2=0, jm)
3017 END DO
3018 END IF
3019
3020 END DO
3021
3022 DEALLOCATE (noon)
3023 DEALLOCATE (pmat)
3024
3025 END SUBROUTINE print_pmat_noon
3026
3027! **************************************************************************************************
3028!> \brief Run range-separated DFT embedding with the local FCI active-space solver.
3029!> \param qs_env Quickstep environment
3030!> \param active_space_env active-space environment
3031!> \param as_input ACTIVE_SPACE input section
3032! **************************************************************************************************
3033 SUBROUTINE local_fci_embedding(qs_env, active_space_env, as_input)
3034 TYPE(qs_environment_type), POINTER :: qs_env
3035 TYPE(active_space_type), POINTER :: active_space_env
3036 TYPE(section_vals_type), POINTER :: as_input
3037
3038 CHARACTER(len=*), PARAMETER :: routinen = 'local_fci_embedding'
3039
3040 INTEGER :: handle, iter, iw, max_iter
3041 LOGICAL :: converged, do_scf_embedding
3042 REAL(kind=dp) :: delta_e, energy_corr, energy_new, &
3043 energy_old, energy_scf, eps_iter, t1, &
3044 t2
3045 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: p_act_mo_a, p_act_mo_b
3046 TYPE(cp_logger_type), POINTER :: logger
3047 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
3048 TYPE(dft_control_type), POINTER :: dft_control
3049 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
3050 TYPE(mp_para_env_type), POINTER :: para_env
3051 TYPE(qs_energy_type), POINTER :: energy
3052 TYPE(qs_ks_env_type), POINTER :: ks_env
3053 TYPE(qs_rho_type), POINTER :: rho
3054
3055 CALL timeset(routinen, handle)
3056
3057 t1 = m_walltime()
3058 logger => cp_get_default_logger()
3059 iw = cp_logger_get_default_io_unit(logger)
3060
3061 CALL get_qs_env(qs_env, para_env=para_env, dft_control=dft_control)
3062
3063 CALL section_vals_val_get(as_input, "SCF_EMBEDDING", l_val=do_scf_embedding)
3064 active_space_env%do_scf_embedding = do_scf_embedding
3065 CALL section_vals_val_get(as_input, "MAX_ITER", i_val=max_iter)
3066 IF (max_iter < 0) cpabort("Specify a non-negative number of max iterations.")
3067 CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
3068 IF (eps_iter < 0.0) cpabort("Specify a non-negative convergence threshold.")
3069
3070 CALL get_qs_env(qs_env, rho=rho, energy=energy, ks_env=ks_env)
3071 CALL qs_rho_get(rho, rho_ao=rho_ao)
3072
3073 IF (iw > 0) THEN
3074 WRITE (unit=iw, fmt="(/,T2,A,/)") &
3075 "RANGE-SEPARATED DFT EMBEDDING WITH LIBFCI SOLVER"
3076 WRITE (iw, '(T3,A,T68,I12)') "Max. iterations", max_iter
3077 WRITE (iw, '(T3,A,T68,E12.4)') "Conv. threshold", eps_iter
3078 WRITE (iw, '(T3,A,T68,A)') "Density mixer", trim(active_space_mixing_label(active_space_env))
3079 WRITE (iw, '(T3,A,T66,F14.2)') "Mixing alpha", active_space_env%alpha
3080 WRITE (unit=iw, fmt="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
3081 "Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", repeat("-", 78)
3082 END IF
3083
3084 iter = 0
3085 converged = .false.
3086 energy_scf = active_space_env%energy_ref
3087 energy_new = energy_scf
3088 mos_active => active_space_env%mos_active
3089
3090 DO WHILE (iter < max_iter)
3091 iter = iter + 1
3092
3093 IF (active_space_env%nspins == 2) THEN
3094 CALL solve_active_space_fci(active_space_env, para_env, p_act_mo_a, p_act_mo_b)
3095 active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3096 CALL update_active_density(p_act_mo_a, active_space_env, p_act_mo_b)
3097 DEALLOCATE (p_act_mo_a, p_act_mo_b)
3098 ELSE
3099 CALL solve_active_space_fci(active_space_env, para_env, p_act_mo_a)
3100 active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3101 CALL update_active_density(p_act_mo_a, active_space_env)
3102 DEALLOCATE (p_act_mo_a)
3103 END IF
3104
3105 energy_old = energy_new
3106 energy_new = active_space_env%energy_total
3107 energy_corr = energy_new - energy_scf
3108 delta_e = energy_new - energy_old
3109
3110 t2 = t1
3111 t1 = m_walltime()
3112 IF (iw > 0) THEN
3113 WRITE (unit=iw, &
3114 fmt="(T3,I4,T11,A,T19,F6.1,T28,F18.10,T49,F18.10,T70,ES11.2)") &
3115 iter, trim(active_space_mixing_label(active_space_env)), &
3116 t1 - t2, energy_corr, energy_new, delta_e
3117 CALL m_flush(iw)
3118 END IF
3119
3120 CALL update_density_ao(active_space_env, rho_ao)
3121 CALL qs_rho_update_rho(rho, qs_env=qs_env)
3122 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
3123 CALL evaluate_core_matrix_traces(qs_env)
3124 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., &
3125 just_energy=.false., &
3126 ext_xc_section=active_space_env%xc_section)
3127
3128 active_space_env%energy_ref = energy%total
3129 CALL calculate_operators(mos_active, qs_env, active_space_env)
3130 CALL subspace_fock_matrix(active_space_env, dft_control%roks)
3131
3132 IF (.NOT. active_space_env%do_scf_embedding) THEN
3133 IF (iw > 0) THEN
3134 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3135 "*** one-shot embedding correction finished ***"
3136 END IF
3137 converged = .true.
3138 EXIT
3139 ELSEIF (abs(delta_e) <= eps_iter) THEN
3140 IF (iw > 0) THEN
3141 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3142 "*** rs-DFT embedding run converged in ", iter, " iteration(s) ***"
3143 END IF
3144 converged = .true.
3145 EXIT
3146 END IF
3147 END DO
3148
3149 IF (.NOT. converged) THEN
3150 IF (iw > 0) THEN
3151 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3152 "*** rs-DFT embedding did not converged after ", iter, " iteration(s) ***"
3153 END IF
3154 END IF
3155
3156 energy%total = active_space_env%energy_total
3157
3158 IF (iw > 0) THEN
3159 WRITE (unit=iw, fmt="(/,T3,A)") &
3160 "Final energy contributions:"
3161 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3162 "Inactive energy:", active_space_env%energy_inactive
3163 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3164 "Active energy:", active_space_env%energy_active
3165 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3166 "Correlation energy:", energy_corr
3167 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3168 "Total rs-DFT energy:", active_space_env%energy_total
3169 END IF
3170
3171 CALL print_pmat_noon(active_space_env, iw)
3172 CALL para_env%sync()
3173 CALL timestop(handle)
3174
3175 END SUBROUTINE local_fci_embedding
3176
3177! **************************************************************************************************
3178!> \brief ...
3179!> \param qs_env ...
3180!> \param active_space_env ...
3181!> \param as_input ...
3182! **************************************************************************************************
3183 SUBROUTINE rsdft_embedding(qs_env, active_space_env, as_input)
3184 TYPE(qs_environment_type), POINTER :: qs_env
3185 TYPE(active_space_type), POINTER :: active_space_env
3186 TYPE(section_vals_type), POINTER :: as_input
3187
3188 CHARACTER(len=*), PARAMETER :: routinen = 'rsdft_embedding'
3189 INTEGER :: handle
3190
3191#ifdef __NO_SOCKETS
3192 CALL timeset(routinen, handle)
3193 cpabort("CP2K was compiled with the __NO_SOCKETS option!")
3194 mark_used(qs_env)
3195 mark_used(active_space_env)
3196 mark_used(as_input)
3197#else
3198
3199 INTEGER :: iw, client_fd, socket_fd, iter, max_iter
3200 LOGICAL :: converged, do_scf_embedding, ionode
3201 REAL(kind=dp) :: delta_e, energy_corr, energy_new, &
3202 energy_old, energy_scf, eps_iter, t1, t2
3203 TYPE(cp_logger_type), POINTER :: logger
3204 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
3205 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
3206 TYPE(mp_para_env_type), POINTER :: para_env
3207 TYPE(qs_energy_type), POINTER :: energy
3208 TYPE(qs_ks_env_type), POINTER :: ks_env
3209 TYPE(qs_rho_type), POINTER :: rho
3210 TYPE(dft_control_type), POINTER :: dft_control
3211
3212 CALL timeset(routinen, handle)
3213
3214 t1 = m_walltime()
3215
3216 logger => cp_get_default_logger()
3217 iw = cp_logger_get_default_io_unit(logger)
3218
3219 CALL get_qs_env(qs_env, para_env=para_env, dft_control=dft_control)
3220 ionode = para_env%is_source()
3221
3222 ! get info from the input
3223 CALL section_vals_val_get(as_input, "SCF_EMBEDDING", l_val=do_scf_embedding)
3224 active_space_env%do_scf_embedding = do_scf_embedding
3225 CALL section_vals_val_get(as_input, "MAX_ITER", i_val=max_iter)
3226 IF (max_iter < 0) cpabort("Specify a non-negative number of max iterations.")
3227 CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
3228 IF (eps_iter < 0.0) cpabort("Specify a non-negative convergence threshold.")
3229
3230 ! create the socket and wait for the client to connect
3231 CALL initialize_socket(socket_fd, client_fd, as_input, ionode)
3232 CALL para_env%sync()
3233
3234 ! send two-electron integrals to the client
3235 CALL send_eri_to_client(client_fd, active_space_env, para_env)
3236
3237 ! get pointer to density in ao basis
3238 CALL get_qs_env(qs_env, rho=rho, energy=energy, ks_env=ks_env)
3239 CALL qs_rho_get(rho, rho_ao=rho_ao)
3240
3241 IF (iw > 0) THEN
3242 WRITE (unit=iw, fmt="(/,T2,A,/)") &
3243 "RANGE-SEPARATED DFT EMBEDDING SELF-CONSISTENT OPTIMIZATION"
3244
3245 WRITE (iw, '(T3,A,T68,I12)') "Max. iterations", max_iter
3246 WRITE (iw, '(T3,A,T68,E12.4)') "Conv. threshold", eps_iter
3247 WRITE (iw, '(T3,A,T68,A)') "Density mixer", trim(active_space_mixing_label(active_space_env))
3248 WRITE (iw, '(T3,A,T66,F14.2)') "Mixing alpha", active_space_env%alpha
3249
3250 WRITE (unit=iw, fmt="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
3251 "Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", repeat("-", 78)
3252 END IF
3253 ! CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
3254
3255 iter = 0
3256 converged = .false.
3257 ! store the scf energy
3258 energy_scf = active_space_env%energy_ref
3259 energy_new = energy_scf
3260 mos_active => active_space_env%mos_active
3261 ! CALL set_qs_env(qs_env, active_space=active_space_env)
3262
3263 ! start the self-consistent embedding loop
3264 DO WHILE (iter < max_iter)
3265 iter = iter + 1
3266
3267 ! send V_emb and E_ina to the active space solver and update
3268 ! the active space environment with the new active energy and density
3269 CALL send_fock_to_client(client_fd, active_space_env, para_env)
3270
3271 ! update energies
3272 energy_old = energy_new
3273 energy_new = active_space_env%energy_total
3274 energy_corr = energy_new - energy_scf
3275 delta_e = energy_new - energy_old
3276
3277 ! get timer
3278 t2 = t1
3279 t1 = m_walltime()
3280 ! print out progress
3281 IF ((iw > 0)) THEN
3282 WRITE (unit=iw, &
3283 fmt="(T3,I4,T11,A,T19,F6.1,T28,F18.10,T49,F18.10,T70,ES11.2)") &
3284 iter, trim(active_space_mixing_label(active_space_env)), &
3285 t1 - t2, energy_corr, energy_new, delta_e
3286 CALL m_flush(iw)
3287 END IF
3288
3289 ! update total density in AO basis with the AS contribution
3290 CALL update_density_ao(active_space_env, rho_ao) ! rho_ao is updated
3291
3292 ! calculate F_ks in AO basis (which contains Vxc) with the new density
3293 CALL qs_rho_update_rho(rho, qs_env=qs_env) ! updates rho_r and rho_g using rho_ao
3294 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.) ! set flags about the change
3295 ! Re-evaluate the traces between the density matrix and the core Hamiltonians
3296 CALL evaluate_core_matrix_traces(qs_env)
3297 ! the ks matrix will be rebuilt so this is fine now
3298 ! CALL set_ks_env(qs_env%ks_env, potential_changed=.FALSE.)
3299 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., &
3300 just_energy=.false., &
3301 ext_xc_section=active_space_env%xc_section)
3302
3303 ! update the reference energy
3304 active_space_env%energy_ref = energy%total
3305
3306 ! transform KS/Fock, Vxc and Hcore from AO to MO basis
3307 CALL calculate_operators(mos_active, qs_env, active_space_env)
3308
3309 ! calculate the new inactive energy and embedding potential
3310 CALL subspace_fock_matrix(active_space_env, dft_control%roks)
3311
3312 ! check if it is a one-shot correction
3313 IF (.NOT. active_space_env%do_scf_embedding) THEN
3314 IF (iw > 0) THEN
3315 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3316 "*** one-shot embedding correction finished ***"
3317 END IF
3318 converged = .true.
3319 EXIT
3320 ! check for convergence
3321 ELSEIF (abs(delta_e) <= eps_iter) THEN
3322 IF (iw > 0) THEN
3323 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3324 "*** rs-DFT embedding run converged in ", iter, " iteration(s) ***"
3325 END IF
3326 converged = .true.
3327 EXIT
3328 END IF
3329 END DO
3330
3331 IF (.NOT. converged) THEN
3332 IF (iw > 0) THEN
3333 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3334 "*** rs-DFT embedding did not converged after ", iter, " iteration(s) ***"
3335 END IF
3336 END IF
3337
3338 ! update qs total energy to the final rs-DFT energy
3339 energy%total = active_space_env%energy_total
3340
3341 ! print final energy contributions
3342 IF (iw > 0) THEN
3343 WRITE (unit=iw, fmt="(/,T3,A)") &
3344 "Final energy contributions:"
3345 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3346 "Inactive energy:", active_space_env%energy_inactive
3347 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3348 "Active energy:", active_space_env%energy_active
3349 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3350 "Correlation energy:", energy_corr
3351 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3352 "Total rs-DFT energy:", active_space_env%energy_total
3353 END IF
3354
3355 ! print the AS rdm and the natural orbital occupation numbers
3356 CALL print_pmat_noon(active_space_env, iw)
3357
3358 CALL finalize_socket(socket_fd, client_fd, as_input, ionode)
3359 CALL para_env%sync()
3360#endif
3361
3362 CALL timestop(handle)
3363
3364 END SUBROUTINE rsdft_embedding
3365
3366#ifndef __NO_SOCKETS
3367! **************************************************************************************************
3368!> \brief Creates the socket, spawns the client and connects to it
3369!> \param socket_fd the socket file descriptor
3370!> \param client_fd the client file descriptor
3371!> \param as_input active space inpute section
3372!> \param ionode logical flag indicating if the process is the master
3373! **************************************************************************************************
3374 SUBROUTINE initialize_socket(socket_fd, client_fd, as_input, ionode)
3375 INTEGER, INTENT(OUT) :: socket_fd, client_fd
3376 TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3377 LOGICAL, INTENT(IN) :: ionode
3378
3379 CHARACTER(len=*), PARAMETER :: routinen = 'initialize_socket'
3380 INTEGER, PARAMETER :: backlog = 10
3381
3382 CHARACTER(len=default_path_length) :: hostname
3383 INTEGER :: handle, iw, port, protocol
3384 LOGICAL :: inet
3385 TYPE(cp_logger_type), POINTER :: logger
3386
3387 CALL timeset(routinen, handle)
3388
3389 logger => cp_get_default_logger()
3390 iw = cp_logger_get_default_io_unit(logger)
3391
3392 ! protocol == 0 for UNIX, protocol > 0 for INET
3393 CALL section_vals_val_get(as_input, "SOCKET%INET", l_val=inet)
3394 IF (inet) THEN
3395 protocol = 1
3396 ELSE
3397 protocol = 0
3398 END IF
3399 CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3400 CALL section_vals_val_get(as_input, "SOCKET%PORT", i_val=port)
3401
3402 IF (ionode) THEN
3403 CALL open_bind_socket(socket_fd, protocol, port, trim(hostname)//c_null_char)
3404 WRITE (iw, '(/,T2,A,A)') "@SERVER: Created socket with address ", trim(hostname)
3405 CALL listen_socket(socket_fd, backlog)
3406
3407 ! wait until a connetion request arrives
3408 WRITE (iw, '(T2,A)') "@SERVER: Waiting for requests..."
3409 CALL accept_socket(socket_fd, client_fd)
3410 WRITE (iw, '(T2,A,I2)') "@SERVER: Accepted socket with fd ", client_fd
3411 END IF
3412
3413 CALL timestop(handle)
3414
3415 END SUBROUTINE initialize_socket
3416
3417! **************************************************************************************************
3418!> \brief Closes the connection to the socket and deletes the file
3419!> \param socket_fd the socket file descriptor
3420!> \param client_fd the client file descriptor
3421!> \param as_input active space inpute section
3422!> \param ionode logical flag indicating if the process is the master
3423! **************************************************************************************************
3424 SUBROUTINE finalize_socket(socket_fd, client_fd, as_input, ionode)
3425 INTEGER, INTENT(IN) :: socket_fd, client_fd
3426 TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3427 LOGICAL, INTENT(IN) :: ionode
3428
3429 CHARACTER(len=*), PARAMETER :: routinen = 'finalize_socket'
3430 INTEGER, PARAMETER :: header_len = 12
3431
3432 CHARACTER(len=default_path_length) :: hostname
3433 INTEGER :: handle
3434
3435 CALL timeset(routinen, handle)
3436
3437 CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3438
3439 IF (ionode) THEN
3440 ! signal the client to quit
3441 CALL writebuffer(client_fd, "QUIT ", header_len)
3442 ! close the connection
3443 CALL close_socket(client_fd)
3444 CALL close_socket(socket_fd)
3445
3446 ! delete the socket file
3447 IF (file_exists(trim(hostname))) THEN
3448 CALL remove_socket_file(trim(hostname)//c_null_char)
3449 END IF
3450 END IF
3451
3452 CALL timestop(handle)
3453
3454 END SUBROUTINE finalize_socket
3455
3456! **************************************************************************************************
3457!> \brief Sends the two-electron integrals to the client vie the socket
3458!> \param client_fd the client file descriptor
3459!> \param active_space_env active space environment
3460!> \param para_env parallel environment
3461! **************************************************************************************************
3462 SUBROUTINE send_eri_to_client(client_fd, active_space_env, para_env)
3463 INTEGER, INTENT(IN) :: client_fd
3464 TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3465 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3466
3467 CHARACTER(len=*), PARAMETER :: routinen = 'send_eri_to_client'
3468 INTEGER, PARAMETER :: header_len = 12
3469
3470 CHARACTER(len=default_string_length) :: header
3471 INTEGER :: handle, iw
3472 LOGICAL :: ionode, restricted_orbitals
3473 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eri_aa, eri_ab, eri_bb, s_ab
3474 TYPE(cp_logger_type), POINTER :: logger
3475
3476 CALL timeset(routinen, handle)
3477
3478 logger => cp_get_default_logger()
3479 iw = cp_logger_get_default_io_unit(logger)
3480 ionode = para_env%is_source()
3481 restricted_orbitals = active_space_env%restricted_orbitals
3482
3483 ALLOCATE (eri_aa(active_space_env%nmo_active**4))
3484 CALL eri_to_array(active_space_env%eri, eri_aa, active_space_env%active_orbitals, 1, 1)
3485 IF (active_space_env%nspins == 2) THEN
3486 ALLOCATE (eri_ab(active_space_env%nmo_active**4))
3487 ALLOCATE (eri_bb(active_space_env%nmo_active**4))
3488 IF (restricted_orbitals) THEN
3489 eri_ab(:) = eri_aa
3490 eri_bb(:) = eri_aa
3491 ELSE
3492 CALL eri_to_array(active_space_env%eri, eri_ab, active_space_env%active_orbitals, 1, 2)
3493 CALL eri_to_array(active_space_env%eri, eri_bb, active_space_env%active_orbitals, 2, 2)
3494 END IF
3495 ! get the overlap_ab matrix into Fortran array
3496 ALLOCATE (s_ab(active_space_env%nmo_active**2))
3497 associate(act_indices_a => active_space_env%active_orbitals(:, 1), &
3498 act_indices_b => active_space_env%active_orbitals(:, 2))
3499 CALL subspace_matrix_to_array(active_space_env%sab_sub(1), s_ab, act_indices_a, act_indices_b)
3500 END associate
3501 END IF
3502
3503 ! ask the status of the client
3504 IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3505 DO
3506 header = ""
3507 CALL para_env%sync()
3508 IF (ionode) THEN
3509 ! IF (iw > 0) WRITE(iw, *) "@SERVER: Waiting for messages..."
3510 CALL readbuffer(client_fd, header, header_len)
3511 END IF
3512 CALL para_env%bcast(header, para_env%source)
3513
3514 ! IF (iw > 0) WRITE(iw, *) "@SERVER: Message from client: ", TRIM(header)
3515
3516 IF (trim(header) == "READY") THEN
3517 ! if the client is ready, send the data
3518 CALL para_env%sync()
3519 IF (ionode) THEN
3520 CALL writebuffer(client_fd, "TWOBODY ", header_len)
3521 CALL writebuffer(client_fd, active_space_env%nspins)
3522 CALL writebuffer(client_fd, active_space_env%nmo_active)
3523 CALL writebuffer(client_fd, active_space_env%nelec_active)
3524 CALL writebuffer(client_fd, active_space_env%multiplicity)
3525 ! send the alpha component
3526 CALL writebuffer(client_fd, eri_aa, SIZE(eri_aa))
3527 ! send the beta part for unrestricted calculations
3528 IF (active_space_env%nspins == 2) THEN
3529 CALL writebuffer(client_fd, eri_ab, SIZE(eri_ab))
3530 CALL writebuffer(client_fd, eri_bb, SIZE(eri_bb))
3531 CALL writebuffer(client_fd, s_ab, SIZE(s_ab))
3532 END IF
3533 END IF
3534 ELSE IF (trim(header) == "RECEIVED") THEN
3535 EXIT
3536 END IF
3537 END DO
3538
3539 DEALLOCATE (eri_aa)
3540 IF (active_space_env%nspins == 2) THEN
3541 DEALLOCATE (eri_ab)
3542 DEALLOCATE (eri_bb)
3543 DEALLOCATE (s_ab)
3544 END IF
3545
3546 CALL para_env%sync()
3547
3548 CALL timestop(handle)
3549
3550 END SUBROUTINE send_eri_to_client
3551
3552! **************************************************************************************************
3553!> \brief Sends the one-electron embedding potential and the inactive energy to the client
3554!> \param client_fd the client file descriptor
3555!> \param active_space_env active space environment
3556!> \param para_env parallel environment
3557! **************************************************************************************************
3558 SUBROUTINE send_fock_to_client(client_fd, active_space_env, para_env)
3559 INTEGER, INTENT(IN) :: client_fd
3560 TYPE(active_space_type), INTENT(INOUT), POINTER :: active_space_env
3561 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3562
3563 CHARACTER(len=*), PARAMETER :: routinen = 'send_fock_to_client'
3564 INTEGER, PARAMETER :: header_len = 12
3565
3566 CHARACTER(len=default_string_length) :: header
3567 INTEGER :: handle, iw
3568 LOGICAL :: debug, ionode
3569 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fock_a, fock_b, p_act_mo_a, p_act_mo_b
3570 TYPE(cp_logger_type), POINTER :: logger
3571
3572 CALL timeset(routinen, handle)
3573
3574 ! Set to .TRUE. to activate debug output
3575 debug = .false.
3576
3577 logger => cp_get_default_logger()
3578 iw = cp_logger_get_default_io_unit(logger)
3579 ionode = para_env%is_source()
3580
3581 ALLOCATE (p_act_mo_a(active_space_env%nmo_active**2))
3582 ALLOCATE (fock_a(active_space_env%nmo_active**2))
3583 IF (active_space_env%nspins == 2) THEN
3584 ALLOCATE (p_act_mo_b(active_space_env%nmo_active**2))
3585 ALLOCATE (fock_b(active_space_env%nmo_active**2))
3586 END IF
3587
3588 ! get the fock matrix into Fortran arrays
3589 associate(act_indices => active_space_env%active_orbitals(:, 1))
3590 CALL subspace_matrix_to_array(active_space_env%fock_sub(1), fock_a, act_indices, act_indices)
3591 END associate
3592
3593 IF (active_space_env%nspins == 2) THEN
3594 associate(act_indices => active_space_env%active_orbitals(:, 2))
3595 CALL subspace_matrix_to_array(active_space_env%fock_sub(2), fock_b, act_indices, act_indices)
3596 END associate
3597 END IF
3598
3599 ! ask the status of the client
3600 IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3601 DO
3602 header = ""
3603
3604 CALL para_env%sync()
3605 IF (ionode) THEN
3606 IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Waiting for messages..."
3607 CALL readbuffer(client_fd, header, header_len)
3608 END IF
3609 CALL para_env%bcast(header, para_env%source)
3610
3611 IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Message from client: ", trim(header)
3612
3613 IF (trim(header) == "READY") THEN
3614 ! if the client is ready, send the data
3615 CALL para_env%sync()
3616 IF (ionode) THEN
3617 CALL writebuffer(client_fd, "ONEBODY ", header_len)
3618 CALL writebuffer(client_fd, active_space_env%energy_inactive)
3619 ! send the alpha component
3620 CALL writebuffer(client_fd, fock_a, SIZE(fock_a))
3621 ! send the beta part for unrestricted calculations
3622 IF (active_space_env%nspins == 2) THEN
3623 CALL writebuffer(client_fd, fock_b, SIZE(fock_b))
3624 END IF
3625 END IF
3626
3627 ELSE IF (trim(header) == "HAVEDATA") THEN
3628 ! qiskit has data to transfer, let them know we want it and wait for it
3629 CALL para_env%sync()
3630 IF (ionode) THEN
3631 IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Qiskit has data to transfer"
3632 CALL writebuffer(client_fd, "GETDENSITY ", header_len)
3633
3634 ! read the active energy and density
3635 CALL readbuffer(client_fd, active_space_env%energy_active)
3636 CALL readbuffer(client_fd, p_act_mo_a, SIZE(p_act_mo_a))
3637 IF (active_space_env%nspins == 2) THEN
3638 CALL readbuffer(client_fd, p_act_mo_b, SIZE(p_act_mo_b))
3639 END IF
3640 END IF
3641
3642 ! broadcast the data to all processors
3643 CALL para_env%bcast(active_space_env%energy_active, para_env%source)
3644 CALL para_env%bcast(p_act_mo_a, para_env%source)
3645 IF (active_space_env%nspins == 2) THEN
3646 CALL para_env%bcast(p_act_mo_b, para_env%source)
3647 END IF
3648
3649 ! update total and reference energies in active space enviornment
3650 active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3651
3652 ! update the active density matrix in the active space environment
3653 IF (active_space_env%nspins == 2) THEN
3654 CALL update_active_density(p_act_mo_a, active_space_env, p_act_mo_b)
3655 ELSE
3656 CALL update_active_density(p_act_mo_a, active_space_env)
3657 END IF
3658
3659 ! the non-iterative part is done, we can continue
3660 EXIT
3661 END IF
3662
3663 END DO
3664
3665 DEALLOCATE (p_act_mo_a)
3666 DEALLOCATE (fock_a)
3667 IF (active_space_env%nspins == 2) THEN
3668 DEALLOCATE (p_act_mo_b)
3669 DEALLOCATE (fock_b)
3670 END IF
3671
3672 CALL para_env%sync()
3673
3674 CALL timestop(handle)
3675
3676 END SUBROUTINE send_fock_to_client
3677#endif
3678
3679END MODULE qs_active_space_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
group_dist_types::get_group_dist
Definition group_dist_types.F:47
group_dist_types::release_group_dist
Definition group_dist_types.F:53
memory_utilities::reallocate
Definition memory_utilities.F:27
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
pw_methods::pw_integral_ab
Definition pw_methods.F:222
pw_methods::pw_integrate_function
Definition pw_methods.F:116
pw_methods::pw_multiply_with
Definition pw_methods.F:203
pw_methods::pw_multiply
Definition pw_methods.F:184
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_rebuild
Definition pw_poisson_methods.F:73
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:68
sockets_interface::accept_socket
Definition sockets_interface.F:79
sockets_interface::close_socket
Definition sockets_interface.F:85
sockets_interface::listen_socket
Definition sockets_interface.F:73
sockets_interface::open_bind_socket
Definition sockets_interface.F:66
sockets_interface::readbuffer
Definition sockets_interface.F:43
sockets_interface::remove_socket_file
Definition sockets_interface.F:91
sockets_interface::writebuffer
Definition sockets_interface.F:36
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
admm_types::admm_env_release
subroutine, public admm_env_release(admm_env)
releases the ADMM environment, cleans up all types
Definition admm_types.F:426
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
basis_set_types::srules
pure real(dp) function, public srules(z, ne, n, l)
...
Definition basis_set_types.F:2705
basis_set_types::deallocate_sto_basis_set
subroutine, public deallocate_sto_basis_set(sto_basis_set)
...
Definition basis_set_types.F:2135
basis_set_types::allocate_sto_basis_set
subroutine, public allocate_sto_basis_set(sto_basis_set)
...
Definition basis_set_types.F:2121
basis_set_types::create_gto_from_sto_basis
subroutine, public create_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss, ortho)
...
Definition basis_set_types.F:2425
basis_set_types::set_sto_basis_set
subroutine, public set_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet)
...
Definition basis_set_types.F:2212
basis_set_types::init_orb_basis_set
subroutine, public init_orb_basis_set(gto_basis_set)
Initialise a Gaussian-type orbital (GTO) basis set data set.
Definition basis_set_types.F:1138
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::write_cell_low
subroutine, public write_cell_low(cell, unit_str, output_unit, label)
Write the cell parameters to the output unit.
Definition cell_methods.F:1155
cell_methods::set_cell_param
subroutine, public set_cell_param(cell, cell_length, cell_angle, periodic, do_init_cell)
Sets the cell using the internal parameters (a,b,c) (alpha,beta,gamma) using the convention: a parall...
Definition cell_methods.F:666
cell_methods::init_cell
subroutine, public init_cell(cell, hmat, periodic)
Initialise/readjust a simulation cell after hmat has been changed.
Definition cell_methods.F:182
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_xyz
integer, parameter, public use_perd_xyz
Definition cell_types.F:42
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition cell_types.F:42
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::blacs_grid_square
integer, parameter, public blacs_grid_square
Definition cp_blacs_env.F:32
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1049
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1095
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset, transposed)
...
Definition cp_dbcsr_api.F:970
cp_dbcsr_api::dbcsr_get_occupation
real(kind=dp) function, public dbcsr_get_occupation(matrix)
...
Definition cp_dbcsr_api.F:892
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1011
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1141
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_template
subroutine, public cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym)
Utility function to create an arbitrary shaped dbcsr matrix with the same processor grid as the templ...
Definition cp_dbcsr_operations.F:912
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:504
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1948
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:664
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:556
cp_fm_types::cp_fm_set_element
subroutine, public cp_fm_set_element(matrix, irow_global, icol_global, alpha)
sets an element of a matrix
Definition cp_fm_types.F:721
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:473
cp_fm_types::cp_fm_write_formatted
subroutine, public cp_fm_write_formatted(fm, unit, header, value_format)
Write out a full matrix in plain text.
Definition cp_fm_types.F:2328
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
erf_complex
Module to compute the error function of a complex argument.
Definition erf_complex.F:50
erf_complex::erfz_fast
elemental complex(kind=dp) function, public erfz_fast(z)
Computes the error function of a complex argument using the Poppe and Wijers algorithm.
Definition erf_complex.F:475
group_dist_types
Types to describe group distributions.
Definition group_dist_types.F:14
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:604
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1960
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::eri_operator_erf
integer, parameter, public eri_operator_erf
Definition input_constants.F:1273
input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition input_constants.F:1165
input_constants::no_solver
integer, parameter, public no_solver
Definition input_constants.F:1165
input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition input_constants.F:1267
input_constants::mao_projection
integer, parameter, public mao_projection
Definition input_constants.F:1267
input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition input_constants.F:1271
input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition input_constants.F:1267
input_constants::manual_selection
integer, parameter, public manual_selection
Definition input_constants.F:1267
input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition input_constants.F:1273
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:809
input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition input_constants.F:1271
input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition input_constants.F:1273
input_constants::eri_poisson_mt
integer, parameter, public eri_poisson_mt
Definition input_constants.F:1281
input_constants::eri_poisson_analytic
integer, parameter, public eri_poisson_analytic
Definition input_constants.F:1281
input_constants::eri_operator_trunc
integer, parameter, public eri_operator_trunc
Definition input_constants.F:1273
input_constants::eri_poisson_periodic
integer, parameter, public eri_poisson_periodic
Definition input_constants.F:1281
input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition input_constants.F:1273
input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition input_constants.F:1273
input_constants::eri_operator_lr_trunc
integer, parameter, public eri_operator_lr_trunc
Definition input_constants.F:1273
input_constants::fci_solver
integer, parameter, public fci_solver
Definition input_constants.F:1165
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1223
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition input_section_types.F:1705
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:525
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:141
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::diamat_all
subroutine, public diamat_all(a, eigval, dac)
Diagonalize the symmetric n by n matrix a using the LAPACK library. Only the upper triangle of matrix...
Definition mathlib.F:380
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2011
mp2_gpw
Calls routines to get RI integrals and calculate total energies.
Definition mp2_gpw.F:14
mp2_gpw::grep_rows_in_subgroups
subroutine, public grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, c)
...
Definition mp2_gpw.F:758
mp2_gpw::build_dbcsr_from_rows
subroutine, public build_dbcsr_from_rows(para_env_sub, mo_coeff_to_build, cread, mat_munu, gd_array, eps_filter)
Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
Definition mp2_gpw.F:886
mp2_gpw::create_mat_munu
subroutine, public create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, do_ri_aux_basis, do_mixed_basis, group_size_prim, do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type)
Encapsulate the building of dbcsr_matrix mat_munu.
Definition mp2_gpw.F:989
mt_util
Definition mt_util.F:9
mt_util::mt0d
integer, parameter, public mt0d
Definition mt_util.F:33
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
pw_env_methods::pw_env_rebuild
subroutine, public pw_env_rebuild(pw_env, qs_env, external_para_env)
rebuilds the pw_env data (necessary if cell or cutoffs change)
Definition pw_env_methods.F:164
pw_env_methods::pw_env_create
subroutine, public pw_env_create(pw_env)
creates a pw_env, if qs_env is given calls pw_env_rebuild
Definition pw_env_methods.F:133
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_release
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:176
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_methods::pw_gauss_damp
subroutine, public pw_gauss_damp(pw, omega)
Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec...
Definition pw_methods.F:9943
pw_methods::pw_compl_gauss_damp
subroutine, public pw_compl_gauss_damp(pw, omega)
Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec...
Definition pw_methods.F:10016
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_periodic
integer, parameter, public pw_poisson_periodic
Definition pw_poisson_types.F:67
pw_poisson_types::periodic3d
integer, parameter, public periodic3d
Definition pw_poisson_types.F:81
pw_poisson_types::analytic0d
integer, parameter, public analytic0d
Definition pw_poisson_types.F:81
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition pw_poisson_types.F:67
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qcschema
The module to read/write QCSchema HDF5 files for interfacing CP2K with other programs.
Definition qcschema.F:14
qcschema::qcschema_env_release
subroutine, public qcschema_env_release(qcschema_env)
Releases the allocated memory of a qcschema environment.
Definition qcschema.F:609
qcschema::qcschema_env_create
subroutine, public qcschema_env_create(qcschema_env, qs_env)
Create and initialize a qcschema object from a quickstep environment.
Definition qcschema.F:272
qcschema::qcschema_to_hdf5
subroutine, public qcschema_to_hdf5(qcschema_env, filename)
Writes a qcschema object to an hdf5 file.
Definition qcschema.F:739
qs_active_space_fci
Local FCI solver interface for active-space embedding.
Definition qs_active_space_fci.F:11
qs_active_space_fci::solve_active_space_fci
subroutine, public solve_active_space_fci(active_space_env, para_env, p_act_mo_a, p_act_mo_b)
Solve the current active-space Hamiltonian with the local FCI kernel.
Definition qs_active_space_fci.F:64
qs_active_space_methods
Determine active space Hamiltonian.
Definition qs_active_space_methods.F:14
qs_active_space_methods::eri_fcidump_set
subroutine eri_fcidump_set(this, bra_start, ket_start)
Sets the starting indices of the bra and ket.
Definition qs_active_space_methods.F:206
qs_active_space_methods::active_space_main
subroutine, public active_space_main(qs_env)
Main method for determining the active space Hamiltonian.
Definition qs_active_space_methods.F:217
qs_active_space_mixing
Dense density mixing for active-space embedding.
Definition qs_active_space_mixing.F:11
qs_active_space_mixing::active_space_mixing_label
character(len=15) function, public active_space_mixing_label(active_space_env)
Return the current active-space mixer label for iteration output.
Definition qs_active_space_mixing.F:123
qs_active_space_mixing::update_active_density
subroutine, public update_active_density(p_act_mo_a, active_space_env, p_act_mo_b)
Update active space density matrix from Fortran arrays.
Definition qs_active_space_mixing.F:504
qs_active_space_mixing::initialize_active_space_mixing
subroutine, public initialize_active_space_mixing(active_space_env, as_input)
Initialize the density mixer used in the self-consistent active-space embedding loop.
Definition qs_active_space_mixing.F:43
qs_active_space_types
The types needed for the calculation of active space Hamiltonians.
Definition qs_active_space_types.F:14
qs_active_space_types::csr_idx_from_combined
subroutine, public csr_idx_from_combined(ij, n, i, j)
extracts indices i and j from combined index ij
Definition qs_active_space_types.F:303
qs_active_space_types::csr_idx_to_combined
integer function, public csr_idx_to_combined(i, j, n)
calculates combined index (ij)
Definition qs_active_space_types.F:281
qs_active_space_types::create_active_space_type
subroutine, public create_active_space_type(active_space_env)
Creates an active space environment type, nullifying all quantities.
Definition qs_active_space_types.F:159
qs_active_space_utils
Contains utility routines for the active space module.
Definition qs_active_space_utils.F:14
qs_active_space_utils::eri_to_array
subroutine, public eri_to_array(eri_env, array, active_orbitals, spin1, spin2)
Copy the eri tensor for spins isp1 and isp2 to a standard 1D Fortran array.
Definition qs_active_space_utils.F:85
qs_active_space_utils::subspace_matrix_to_array
subroutine, public subspace_matrix_to_array(source_matrix, target_array, row_index, col_index)
Copy a (square portion) of a cp_fm_type matrix to a standard 1D Fortran array.
Definition qs_active_space_utils.F:45
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2858
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::evaluate_core_matrix_traces
subroutine, public evaluate_core_matrix_traces(qs_env, rho_ao_ext)
Calculates the traces of the core matrices and the density matrix.
Definition qs_ks_methods.F:1340
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1269
qs_ks_methods::qs_ks_build_kohn_sham_matrix
subroutine, public qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix, ext_xc_section)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:191
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:956
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_output_unit
subroutine, public write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, before, kpoint, final_mos, spin, solver_method, rtp, cpart, sim_step, umo_set, qs_env)
Write MO information to output file (eigenvalues, occupation numbers, coefficients)
Definition qs_mo_io.F:1022
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:247
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1095
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:378
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_post_scf
Utility routines for qs_scf.
Definition qs_scf_post_scf.F:11
qs_scf_post_scf::qs_scf_compute_properties
subroutine, public qs_scf_compute_properties(qs_env, wf_type, do_mp2)
computes properties for a given hamilonian using the current wfn
Definition qs_scf_post_scf.F:45
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
sockets_interface
Implements UNIX and INET sockets.
Definition sockets_interface.F:16
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, basis_type, reorder_rs_grid_ranks, skip_load_balance_distributed, pw_env_external, sab_orb_external, ext_kpoints)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
open_bind_socket
void open_bind_socket(int *psockfd, int *inet, int *port, char *host)
Opens and binds a socket.
Definition sockets.c:137
writebuffer
void writebuffer(int *psockfd, char *data, int *plen)
Writes to a socket.
Definition sockets.c:201
accept_socket
void accept_socket(int *psockfd, int *pclientfd)
Listens to a socket.
Definition sockets.c:256
close_socket
void close_socket(int *psockfd)
Closes a socket.
Definition sockets.c:267
listen_socket
void listen_socket(int *psockfd, int *backlog)
Listens to a socket.
Definition sockets.c:243
readbuffer
void readbuffer(int *psockfd, char *data, int *plen)
Reads from a socket.
Definition sockets.c:219
remove_socket_file
void remove_socket_file(char *host)
Removes a socket file.
Definition sockets.c:273
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
basis_set_types::sto_basis_set_type
Definition basis_set_types.F:101
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_control_types::qs_control_type
Definition cp_control_types.F:493
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
group_dist_types::group_dist_d1_type
Definition group_dist_types.F:35
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
message_passing::mp_comm_type
Definition message_passing.F:155
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:42
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::greens_fn_type
contains all the informations needed by the fft based poisson solvers
Definition pw_poisson_types.F:146
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qcschema::qcschema_type
The full QCSchema output type. For more information refer to: https://molssi-qc-schema....
Definition qcschema.F:253
qs_active_space_types::active_space_type
Definition qs_active_space_types.F:87
qs_active_space_types::eri_type_eri_element_func
Abstract function object for the eri_type_eri_foreach method.
Definition qs_active_space_types.F:82
qs_active_space_types::eri_type
Definition qs_active_space_types.F:59
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
scf_control_types::scf_control_type
Definition scf_control_types.F:126
task_list_types::task_list_type
Definition task_list_types.F:58