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