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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 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Determine active space Hamiltonian
10!> \par History
11!> 04.2016 created [JGH]
12!> \author JGH
13! **************************************************************************************************
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
67 USE input_section_types, ONLY: section_vals_get, section_vals_get_subs_vals, &
68 section_vals_set_subs_vals, section_vals_type, &
69 section_vals_val_get, &
70 section_vals_val_set
71 USE iso_c_binding, ONLY: c_null_char
72 USE kinds, ONLY: default_path_length, &
73 default_string_length, &
74 dp, &
75 int_8
76 USE hfx_types, ONLY: hfx_create, hfx_release
77 USE machine, ONLY: m_walltime, m_flush
78 USE mathlib, ONLY: diamat_all
79 USE mathconstants, ONLY: fourpi, twopi, pi, rootpi
80 USE memory_utilities, ONLY: reallocate
81 USE message_passing, ONLY: mp_comm_type, &
82 mp_para_env_type, &
83 mp_para_env_release
84 USE mp2_gpw, ONLY: create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
85 USE mt_util, ONLY: mt0d
86 USE parallel_gemm_api, ONLY: parallel_gemm
87 USE particle_list_types, ONLY: particle_list_type
88 USE particle_types, ONLY: particle_type
89 USE periodic_table, ONLY: ptable
90 USE physcon, ONLY: angstrom, bohr
91 USE preconditioner_types, ONLY: preconditioner_type
92 USE pw_env_methods, ONLY: pw_env_create, &
93 pw_env_rebuild
94 USE pw_env_types, ONLY: pw_env_get, &
95 pw_env_release, &
96 pw_env_type
97 USE pw_methods, ONLY: pw_integrate_function, &
98 pw_multiply, &
99 pw_multiply_with, &
100 pw_transfer, &
101 pw_zero, pw_integral_ab, pw_scale, &
102 pw_gauss_damp, pw_compl_gauss_damp
103 USE pw_poisson_methods, ONLY: pw_poisson_rebuild, &
104 pw_poisson_solve
105 USE pw_poisson_types, ONLY: analytic0d, &
106 periodic3d, &
107 greens_fn_type, &
108 pw_poisson_analytic, &
109 pw_poisson_periodic, &
110 pw_poisson_type
111 USE pw_pool_types, ONLY: &
112 pw_pool_type
113 USE pw_types, ONLY: &
114 pw_c1d_gs_type, &
115 pw_r3d_rs_type
116 USE qcschema, ONLY: qcschema_env_create, &
117 qcschema_env_release, &
118 qcschema_to_hdf5, &
119 qcschema_type
120 USE qs_active_space_types, ONLY: active_space_type, &
121 create_active_space_type, &
122 csr_idx_from_combined, &
123 csr_idx_to_combined, &
124 eri_type, &
125 eri_type_eri_element_func, &
126 get_irange_csr
127 USE qs_active_space_utils, ONLY: eri_to_array, &
128 subspace_matrix_to_array
129 USE qs_collocate_density, ONLY: calculate_wavefunction
130 USE qs_density_matrices, ONLY: calculate_density_matrix
131 USE qs_energy_types, ONLY: qs_energy_type
132 USE qs_environment_types, ONLY: get_qs_env, &
133 qs_environment_type, &
134 set_qs_env
135 USE qs_integrate_potential, ONLY: integrate_v_rspace
136 USE qs_kind_types, ONLY: qs_kind_type
137 USE qs_ks_methods, ONLY: qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
138 evaluate_core_matrix_traces
139 USE qs_ks_types, ONLY: qs_ks_did_change, &
140 qs_ks_env_type, set_ks_env
141 USE qs_mo_io, ONLY: write_mo_set_to_output_unit
142 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
143 USE qs_mo_types, ONLY: allocate_mo_set, &
144 get_mo_set, &
145 init_mo_set, &
146 mo_set_type
147 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type, release_neighbor_list_sets
148 USE qs_ot_eigensolver, ONLY: ot_eigensolver
149 USE qs_rho_methods, ONLY: qs_rho_update_rho
150 USE qs_rho_types, ONLY: qs_rho_get, &
151 qs_rho_type
152 USE qs_subsys_types, ONLY: qs_subsys_get, &
153 qs_subsys_type
154 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
155 USE scf_control_types, ONLY: scf_control_type
156#ifndef __NO_SOCKETS
157 USE sockets_interface, ONLY: accept_socket, &
158 close_socket, &
159 listen_socket, &
160 open_bind_socket, &
161 readbuffer, &
162 remove_socket_file, &
163 writebuffer
164#endif
165 USE task_list_methods, ONLY: generate_qs_task_list
166 USE task_list_types, ONLY: allocate_task_list, &
167 deallocate_task_list, &
168 task_list_type
169 USE util, ONLY: get_limit
170#include "./base/base_uses.f90"
171
172 IMPLICIT NONE
173 PRIVATE
174
175 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_active_space_methods'
176
177 PUBLIC :: active_space_main
178
179 TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_print
180 INTEGER :: unit_nr = -1, bra_start = -1, ket_start = -1
181 CONTAINS
182 PROCEDURE :: func => eri_fcidump_print_func
183 END TYPE eri_fcidump_print
184
185 TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_checksum
186 INTEGER :: bra_start = 0, ket_start = 0
187 REAL(KIND=dp) :: checksum = 0.0_dp
188 CONTAINS
189 PROCEDURE, PASS :: set => eri_fcidump_set
190 PROCEDURE :: func => eri_fcidump_checksum_func
191 END TYPE eri_fcidump_checksum
192
193CONTAINS
194
195! **************************************************************************************************
196!> \brief Sets the starting indices of the bra and ket.
197!> \param this object reference
198!> \param bra_start starting index of the bra
199!> \param ket_start starting index of the ket
200! **************************************************************************************************
201 SUBROUTINE eri_fcidump_set(this, bra_start, ket_start)
202 CLASS(eri_fcidump_checksum) :: this
203 INTEGER, INTENT(IN) :: bra_start, ket_start
204 this%bra_start = bra_start
205 this%ket_start = ket_start
206 END SUBROUTINE eri_fcidump_set
207
208! **************************************************************************************************
209!> \brief Main method for determining the active space Hamiltonian
210!> \param qs_env ...
211! **************************************************************************************************
212 SUBROUTINE active_space_main(qs_env)
213 TYPE(qs_environment_type), POINTER :: qs_env
214
215 CHARACTER(len=*), PARAMETER :: routinen = 'active_space_main'
216
217 CHARACTER(len=10) :: cshell, lnam(5)
218 CHARACTER(len=default_path_length) :: qcschema_filename
219 CHARACTER(LEN=default_string_length) :: basis_type
220 INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
221 ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
222 nelec_active, nelec_inactive, nelec_total, nmo, nmo_active, nmo_available, nmo_inactive, &
223 nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
224 INTEGER, DIMENSION(5) :: nshell
225 INTEGER, DIMENSION(:), POINTER :: invals
226 LOGICAL :: do_ddapc, do_kpoints, ex_omega, &
227 ex_operator, ex_perd, ex_rcut, &
228 explicit, stop_after_print, store_wfn
229 REAL(kind=dp) :: alpha, eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, &
230 eri_op_omega, eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
231 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
232 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virtual
233 TYPE(active_space_type), POINTER :: active_space_env
234 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
235 TYPE(cell_type), POINTER :: cell
236 TYPE(cp_blacs_env_type), POINTER :: context
237 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
238 TYPE(cp_fm_type) :: fm_dummy, mo_virtual
239 TYPE(cp_fm_type), POINTER :: fm_target_active, fm_target_inactive, &
240 fmat, mo_coeff, mo_ref, mo_target
241 TYPE(cp_logger_type), POINTER :: logger
242 TYPE(dbcsr_csr_type), POINTER :: eri_mat
243 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, rho_ao, s_matrix
244 TYPE(dbcsr_type), POINTER :: denmat
245 TYPE(dft_control_type), POINTER :: dft_control
246 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
247 TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
248 TYPE(mp_para_env_type), POINTER :: para_env
249 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
250 TYPE(preconditioner_type), POINTER :: local_preconditioner
251 TYPE(qcschema_type) :: qcschema_env
252 TYPE(qs_energy_type), POINTER :: energy
253 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
254 TYPE(qs_ks_env_type), POINTER :: ks_env
255 TYPE(qs_rho_type), POINTER :: rho
256 TYPE(scf_control_type), POINTER :: scf_control
257 TYPE(section_vals_type), POINTER :: adiabatic_rescaling, as_input, &
258 hfx_section, input, loc_print, &
259 loc_section, print_orb, xc_section
260
261 !--------------------------------------------------------------------------------------------!
262
263 CALL get_qs_env(qs_env, input=input)
264 as_input => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE")
265 CALL section_vals_get(as_input, explicit=explicit)
266 IF (.NOT. explicit) RETURN
267 CALL timeset(routinen, handle)
268
269 logger => cp_get_default_logger()
270 iw = cp_logger_get_default_io_unit(logger)
271
272 IF (iw > 0) THEN
273 WRITE (iw, '(/,T2,A)') &
274 '!-----------------------------------------------------------------------------!'
275 WRITE (iw, '(T26,A)') "Active Space Embedding Module"
276 WRITE (iw, '(T2,A)') &
277 '!-----------------------------------------------------------------------------!'
278 END IF
279
280 ! k-points?
281 CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control)
282 IF (do_kpoints) THEN
283 CALL cp_abort(__location__, "k-points not supported in active space module")
284 END IF
285
286 ! adiabatic rescaling?
287 adiabatic_rescaling => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
288 CALL section_vals_get(adiabatic_rescaling, explicit=explicit)
289 IF (explicit) THEN
290 CALL cp_abort(__location__, "Adiabatic rescaling not supported in active space module")
291 END IF
292
293 ! Setup the possible usage of DDAPC charges
294 do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
295 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
296 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
297 qs_env%cp_ddapc_ewald%do_solvation
298 IF (do_ddapc) THEN
299 CALL cp_abort(__location__, "DDAPC charges are not supported in the active space module")
300 END IF
301 IF (dft_control%do_sccs) THEN
302 CALL cp_abort(__location__, "SCCS is not supported in the active space module")
303 END IF
304 IF (dft_control%correct_surf_dip) THEN
305 IF (dft_control%surf_dip_correct_switch) THEN
306 CALL cp_abort(__location__, "Surface dipole correction not supported in the AS module")
307 END IF
308 END IF
309 IF (dft_control%smeagol_control%smeagol_enabled) THEN
310 CALL cp_abort(__location__, "SMEAGOL is not supported in the active space module")
311 END IF
312 IF (dft_control%qs_control%do_kg) THEN
313 CALL cp_abort(__location__, "KG correction not supported in the active space module")
314 END IF
315
316 NULLIFY (active_space_env)
317 CALL create_active_space_type(active_space_env)
318 active_space_env%energy_total = 0.0_dp
319 active_space_env%energy_ref = 0.0_dp
320 active_space_env%energy_inactive = 0.0_dp
321 active_space_env%energy_active = 0.0_dp
322
323 ! input options
324
325 ! figure out what needs to be printed/stored
326 IF (btest(cp_print_key_should_output(logger%iter_info, as_input, "FCIDUMP"), cp_p_file)) THEN
327 active_space_env%fcidump = .true.
328 END IF
329
330 CALL section_vals_val_get(as_input, "QCSCHEMA", c_val=qcschema_filename, explicit=explicit)
331 IF (explicit) THEN
332 active_space_env%qcschema = .true.
333 active_space_env%qcschema_filename = qcschema_filename
334 END IF
335
336 CALL section_vals_val_get(as_input, "ACTIVE_ELECTRONS", i_val=nelec_active)
337 CALL get_qs_env(qs_env, nelectron_total=nelec_total)
338
339 IF (nelec_active <= 0) cpabort("Specify a positive number of active electrons.")
340 IF (nelec_active > nelec_total) cpabort("More active electrons than total electrons.")
341
342 nelec_inactive = nelec_total - nelec_active
343 IF (mod(nelec_inactive, 2) /= 0) THEN
344 cpabort("The remaining number of inactive electrons has to be even.")
345 END IF
346
347 CALL section_vals_val_get(as_input, "ALPHA", r_val=alpha)
348 IF (alpha < 0.0 .OR. alpha > 1.0) cpabort("Specify a damping factor between 0 and 1.")
349 active_space_env%alpha = alpha
350
351 IF (iw > 0) THEN
352 WRITE (iw, '(T3,A,T70,I10)') "Total number of electrons", nelec_total
353 WRITE (iw, '(T3,A,T70,I10)') "Number of inactive electrons", nelec_inactive
354 WRITE (iw, '(T3,A,T70,I10)') "Number of active electrons", nelec_active
355 END IF
356
357 CALL get_qs_env(qs_env, dft_control=dft_control)
358 nspins = dft_control%nspins
359
360 active_space_env%nelec_active = nelec_active
361 active_space_env%nelec_inactive = nelec_inactive
362 active_space_env%nelec_total = nelec_total
363 active_space_env%nspins = nspins
364 active_space_env%multiplicity = dft_control%multiplicity
365
366 ! define the active/inactive space orbitals
367 CALL section_vals_val_get(as_input, "ACTIVE_ORBITALS", explicit=explicit, i_val=nmo_active)
368 IF (.NOT. explicit) THEN
369 CALL cp_abort(__location__, "Number of Active Orbitals has to be specified.")
370 END IF
371 active_space_env%nmo_active = nmo_active
372 ! this is safe because nelec_inactive is always even
373 nmo_inactive = nelec_inactive/2
374 active_space_env%nmo_inactive = nmo_inactive
375
376 CALL section_vals_val_get(as_input, "ORBITAL_SELECTION", i_val=mselect)
377 IF (iw > 0) THEN
378 SELECT CASE (mselect)
379 CASE DEFAULT
380 cpabort("Unknown orbital selection method")
381 CASE (casci_canonical)
382 WRITE (iw, '(/,T3,A)') &
383 "Active space orbitals selected using energy ordered canonical orbitals"
384 CASE (wannier_projection)
385 WRITE (iw, '(/,T3,A)') &
386 "Active space orbitals selected using projected Wannier orbitals"
387 CASE (mao_projection)
388 WRITE (iw, '(/,T3,A)') &
389 "Active space orbitals selected using modified atomic orbitals (MAO)"
390 CASE (manual_selection)
391 WRITE (iw, '(/,T3,A)') &
392 "Active space orbitals selected manually"
393 END SELECT
394
395 WRITE (iw, '(T3,A,T70,I10)') "Number of inactive orbitals", nmo_inactive
396 WRITE (iw, '(T3,A,T70,I10)') "Number of active orbitals", nmo_active
397 END IF
398
399 ! get projection spaces
400 CALL section_vals_val_get(as_input, "SUBSPACE_ATOM", i_val=iatom, explicit=explicit)
401 IF (explicit) THEN
402 CALL get_qs_env(qs_env, natom=natom)
403 IF (iatom <= 0 .OR. iatom > natom) THEN
404 IF (iw > 0) THEN
405 WRITE (iw, '(/,T3,A,I3)') "ERROR: SUBSPACE_ATOM number is not valid", iatom
406 END IF
407 cpabort("Select a valid SUBSPACE_ATOM")
408 END IF
409 END IF
410 CALL section_vals_val_get(as_input, "SUBSPACE_SHELL", c_val=cshell, explicit=explicit)
411 nshell = 0
412 lnam = ""
413 IF (explicit) THEN
414 cshell = adjustl(cshell)
415 n1 = 1
416 DO i = 1, 5
417 ishell = i
418 IF (cshell(n1:n1) == " ") THEN
419 ishell = ishell - 1
420 EXIT
421 END IF
422 READ (cshell(n1:), "(I1,A1)") nshell(i), lnam(i)
423 n1 = n1 + 2
424 END DO
425 END IF
426
427 ! generate orbitals
428 SELECT CASE (mselect)
429 CASE DEFAULT
430 cpabort("Unknown orbital selection method")
431 CASE (casci_canonical)
432 CALL get_qs_env(qs_env, mos=mos)
433
434 ! total number of occupied orbitals, i.e. inactive plus active MOs
435 nmo_occ = nmo_inactive + nmo_active
436
437 ! set inactive orbital indices, these are trivially 1...nmo_inactive
438 ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
439 DO ispin = 1, nspins
440 DO i = 1, nmo_inactive
441 active_space_env%inactive_orbitals(i, ispin) = i
442 END DO
443 END DO
444
445 ! set active orbital indices, these are shifted by nmo_inactive
446 ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
447 DO ispin = 1, nspins
448 DO i = 1, nmo_active
449 active_space_env%active_orbitals(i, ispin) = nmo_inactive + i
450 END DO
451 END DO
452
453 ! allocate and initialize inactive and active mo coefficients.
454 ! These are stored in a data structure for the full occupied space:
455 ! for inactive mos, the active subset is set to zero, vice versa for the active mos
456 ! TODO: allocate data structures only for the eaxct number MOs
457 maxocc = 2.0_dp
458 IF (nspins > 1) maxocc = 1.0_dp
459 ALLOCATE (active_space_env%mos_active(nspins))
460 ALLOCATE (active_space_env%mos_inactive(nspins))
461 DO ispin = 1, nspins
462 CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
463 CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
464 ! the right number of active electrons per spin channel is initialized further down
465 CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, nmo_occ, 0, 0.0_dp, maxocc, 0.0_dp)
466 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
467 nrow_global=nrow_global, ncol_global=nmo_occ)
468 CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
469 CALL cp_fm_struct_release(fm_struct_tmp)
470 IF (nspins == 2) THEN
471 nel = nelec_inactive/2
472 ELSE
473 nel = nelec_inactive
474 END IF
475 CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, nmo_occ, nel, &
476 REAL(nel, kind=dp), maxocc, 0.0_dp)
477 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
478 nrow_global=nrow_global, ncol_global=nmo_occ)
479 CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
480 CALL cp_fm_struct_release(fm_struct_tmp)
481 END DO
482
483 ! create canonical orbitals
484 IF (dft_control%restricted) THEN
485 cpabort("Unclear how we define MOs in the 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%restricted) 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 ALLOCATE (active_space_env%eri%eri(m))
939 DO i = 1, m
940 CALL get_mo_set(active_space_env%mos_active(1), nmo=nmo)
941 ALLOCATE (active_space_env%eri%eri(i)%csr_mat)
942 eri_mat => active_space_env%eri%eri(i)%csr_mat
943 IF (i == 1) THEN
944 n1 = nmo
945 n2 = nmo
946 ELSEIF (i == 2) THEN
947 n1 = nmo
948 n2 = nmo
949 ELSE
950 n1 = nmo
951 n2 = nmo
952 END IF
953 nn1 = (n1*(n1 + 1))/2
954 nn2 = (n2*(n2 + 1))/2
955 CALL dbcsr_csr_create(eri_mat, nn1, nn2, 0_int_8, 0, 0, para_env%get_handle())
956 active_space_env%eri%norb = nmo
957 END DO
958
959 SELECT CASE (eri_method)
960 CASE (eri_method_full_gpw, eri_method_gpw_ht)
961 CALL section_vals_val_get(as_input, "ERI_GPW%EPS_GRID", r_val=eri_eps_grid)
962 active_space_env%eri%eri_gpw%eps_grid = eri_eps_grid
963 CALL section_vals_val_get(as_input, "ERI_GPW%EPS_FILTER", r_val=eri_eps_filter)
964 active_space_env%eri%eri_gpw%eps_filter = eri_eps_filter
965 CALL section_vals_val_get(as_input, "ERI_GPW%CUTOFF", r_val=eri_gpw_cutoff)
966 active_space_env%eri%eri_gpw%cutoff = eri_gpw_cutoff
967 CALL section_vals_val_get(as_input, "ERI_GPW%REL_CUTOFF", r_val=eri_rel_cutoff)
968 active_space_env%eri%eri_gpw%rel_cutoff = eri_rel_cutoff
969 CALL section_vals_val_get(as_input, "ERI_GPW%PRINT_LEVEL", i_val=eri_print)
970 active_space_env%eri%eri_gpw%print_level = eri_print
971 CALL section_vals_val_get(as_input, "ERI_GPW%STORE_WFN", l_val=store_wfn)
972 active_space_env%eri%eri_gpw%store_wfn = store_wfn
973 CALL section_vals_val_get(as_input, "ERI_GPW%GROUP_SIZE", i_val=group_size)
974 active_space_env%eri%eri_gpw%group_size = group_size
975 ! Always redo Poisson solver for now
976 active_space_env%eri%eri_gpw%redo_poisson = .true.
977 ! active_space_env%eri%eri_gpw%redo_poisson = (ex_operator .OR. ex_perd)
978 IF (iw > 0) THEN
979 WRITE (iw, '(/,T2,A,T71,F10.1)') "ERI_GPW| Energy cutoff [Ry]", eri_gpw_cutoff
980 WRITE (iw, '(T2,A,T71,F10.1)') "ERI_GPW| Relative energy cutoff [Ry]", eri_rel_cutoff
981 END IF
982 !
983 CALL calculate_eri_gpw(active_space_env%mos_active, active_space_env%active_orbitals, active_space_env%eri, qs_env, iw)
984 !
985 CASE DEFAULT
986 cpabort("Unknown ERI method")
987 END SELECT
988 IF (iw > 0) THEN
989 DO isp = 1, SIZE(active_space_env%eri%eri)
990 eri_mat => active_space_env%eri%eri(isp)%csr_mat
991 nze_percentage = 100.0_dp*(real(eri_mat%nze_total, kind=dp) &
992 /real(eri_mat%nrows_total, kind=dp))/real(eri_mat%ncols_total, kind=dp)
993 WRITE (iw, '(/,T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
994 "Number of CSR non-zero elements:", eri_mat%nze_total
995 WRITE (iw, '(T2,A,I2,T30,A,T68,F12.4)') "ERI_GPW| Spinmatrix:", isp, &
996 "Percentage CSR non-zero elements:", nze_percentage
997 WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
998 "nrows_total", eri_mat%nrows_total
999 WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1000 "ncols_total", eri_mat%ncols_total
1001 WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
1002 "nrows_local", eri_mat%nrows_local
1003 END DO
1004 END IF
1005
1006 ! set the reference active space density matrix
1007 nspins = active_space_env%nspins
1008 ALLOCATE (active_space_env%p_active(nspins))
1009 DO isp = 1, nspins
1010 mo_set => active_space_env%mos_active(isp)
1011 CALL get_mo_set(mo_set, mo_coeff=mo_coeff, nmo=nmo)
1012 CALL create_subspace_matrix(mo_coeff, active_space_env%p_active(isp), nmo)
1013 END DO
1014 SELECT CASE (mselect)
1015 CASE DEFAULT
1016 cpabort("Unknown orbital selection method")
1017 CASE (casci_canonical, manual_selection)
1018 focc = 2.0_dp
1019 IF (nspins == 2) focc = 1.0_dp
1020 DO isp = 1, nspins
1021 fmat => active_space_env%p_active(isp)
1022 CALL cp_fm_set_all(fmat, alpha=0.0_dp)
1023 IF (nspins == 2) THEN
1024 IF (isp == 1) THEN
1025 nel = (active_space_env%nelec_active + active_space_env%multiplicity - 1)/2
1026 ELSE
1027 nel = (active_space_env%nelec_active - active_space_env%multiplicity + 1)/2
1028 END IF
1029 ELSE
1030 nel = active_space_env%nelec_active
1031 END IF
1032 DO i = 1, nmo_active
1033 m = active_space_env%active_orbitals(i, isp)
1034 fel = min(focc, real(nel, kind=dp))
1035 CALL cp_fm_set_element(fmat, m, m, fel)
1036 nel = nel - nint(fel)
1037 nel = max(nel, 0)
1038 END DO
1039 END DO
1040 CASE (wannier_projection)
1041 cpabort("NOT IMPLEMENTED")
1042 CASE (mao_projection)
1043 cpabort("NOT IMPLEMENTED")
1044 END SELECT
1045
1046 ! compute alpha-beta overlap matrix in case of spin-polarized calculation
1047 CALL calculate_spin_pol_overlap(active_space_env%mos_active, qs_env, active_space_env)
1048
1049 ! figure out if we have a new xc section for the AS
1050 xc_section => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE%XC")
1051 explicit = .false.
1052 IF (ASSOCIATED(xc_section)) CALL section_vals_get(xc_section, explicit=explicit)
1053
1054 ! rebuild KS matrix if needed
1055 IF (explicit) THEN
1056 ! release the hfx data if it was part of the SCF functional
1057 IF (ASSOCIATED(qs_env%x_data)) CALL hfx_release(qs_env%x_data)
1058 ! also release the admm environment in case we are using admm
1059 IF (ASSOCIATED(qs_env%admm_env)) CALL admm_env_release(qs_env%admm_env)
1060
1061 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1062 particle_set=particle_set, cell=cell, ks_env=ks_env)
1063 IF (dft_control%do_admm) THEN
1064 basis_type = 'AUX_FIT'
1065 ELSE
1066 basis_type = 'ORB'
1067 END IF
1068 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
1069 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
1070 qs_kind_set, particle_set, dft_control, cell, orb_basis=basis_type, &
1071 nelectron_total=nelec_total)
1072
1073 qs_env%requires_matrix_vxc = .true. ! needs to be set only once
1074
1075 ! a bit of a hack: this forces a new re-init of HFX
1076 CALL set_ks_env(ks_env, s_mstruct_changed=.true.)
1077 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., &
1078 just_energy=.false., &
1079 ext_xc_section=xc_section)
1080 ! we need to reset it to false
1081 CALL set_ks_env(ks_env, s_mstruct_changed=.false.)
1082 ELSE
1083 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
1084 END IF
1085 ! set the xc_section
1086 active_space_env%xc_section => xc_section
1087
1088 CALL get_qs_env(qs_env, energy=energy)
1089 ! transform KS/Fock, Vxc and Hcore to AS MO basis
1090 CALL calculate_operators(active_space_env%mos_active, qs_env, active_space_env)
1091 ! set the reference energy in the active space
1092 active_space_env%energy_ref = energy%total
1093 ! calculate inactive energy and embedding potential
1094 CALL subspace_fock_matrix(active_space_env)
1095
1096 ! associate the active space environment with the qs environment
1097 CALL set_qs_env(qs_env, active_space=active_space_env)
1098
1099 ! Perform the embedding calculation only if qiskit is specified
1100 CALL section_vals_val_get(as_input, "AS_SOLVER", i_val=as_solver)
1101 SELECT CASE (as_solver)
1102 CASE (no_solver)
1103 IF (iw > 0) THEN
1104 WRITE (iw, '(/,T3,A)') "No active space solver specified, skipping embedding calculation"
1105 END IF
1106 CASE (qiskit_solver)
1107 CALL rsdft_embedding(qs_env, active_space_env, as_input)
1108 CALL qs_scf_compute_properties(qs_env, wf_type="MC-DFT", do_mp2=.false.)
1109 CASE DEFAULT
1110 cpabort("Unknown active space solver")
1111 END SELECT
1112
1113 ! Output a FCIDUMP file if requested
1114 IF (active_space_env%fcidump) CALL fcidump(active_space_env, as_input)
1115
1116 ! Output a QCSchema file if requested
1117 IF (active_space_env%qcschema) THEN
1118 CALL qcschema_env_create(qcschema_env, qs_env)
1119 CALL qcschema_to_hdf5(qcschema_env, active_space_env%qcschema_filename)
1120 CALL qcschema_env_release(qcschema_env)
1121 END IF
1122
1123 IF (iw > 0) THEN
1124 WRITE (iw, '(/,T2,A)') &
1125 '!-------------------- End of Active Space Interface --------------------------!'
1126 END IF
1127
1128 CALL timestop(handle)
1129
1130 END SUBROUTINE active_space_main
1131
1132! **************************************************************************************************
1133!> \brief computes the alpha-beta overlap within the active subspace
1134!> \param mos the molecular orbital set within the active subspace
1135!> \param qs_env ...
1136!> \param active_space_env ...
1137!> \par History
1138!> 04.2016 created [JGH]
1139! **************************************************************************************************
1140 SUBROUTINE calculate_spin_pol_overlap(mos, qs_env, active_space_env)
1141
1142 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1143 TYPE(qs_environment_type), POINTER :: qs_env
1144 TYPE(active_space_type), POINTER :: active_space_env
1145
1146 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_spin_pol_overlap'
1147
1148 INTEGER :: handle, nmo, nspins
1149 TYPE(cp_fm_type), POINTER :: mo_coeff_a, mo_coeff_b
1150 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
1151
1152 CALL timeset(routinen, handle)
1153
1154 nspins = active_space_env%nspins
1155
1156 ! overlap in AO
1157 IF (nspins > 1) THEN
1158 CALL get_qs_env(qs_env, matrix_s=s_matrix)
1159 ALLOCATE (active_space_env%sab_sub(1))
1160
1161 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff_a, nmo=nmo)
1162 CALL get_mo_set(mo_set=mos(2), mo_coeff=mo_coeff_b, nmo=nmo)
1163 CALL subspace_operator(mo_coeff_a, nmo, s_matrix(1)%matrix, active_space_env%sab_sub(1), mo_coeff_b)
1164 END IF
1165
1166 CALL timestop(handle)
1167
1168 END SUBROUTINE calculate_spin_pol_overlap
1169
1170! **************************************************************************************************
1171!> \brief computes the one-electron operators in the subspace of the provided orbital set
1172!> \param mos the molecular orbital set within the active subspace
1173!> \param qs_env ...
1174!> \param active_space_env ...
1175!> \par History
1176!> 04.2016 created [JGH]
1177! **************************************************************************************************
1178 SUBROUTINE calculate_operators(mos, qs_env, active_space_env)
1179
1180 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1181 TYPE(qs_environment_type), POINTER :: qs_env
1182 TYPE(active_space_type), POINTER :: active_space_env
1183
1184 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_operators'
1185
1186 INTEGER :: handle, ispin, nmo, nspins
1187 TYPE(cp_fm_type), POINTER :: mo_coeff
1188 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: h_matrix, ks_matrix
1189
1190 CALL timeset(routinen, handle)
1191
1192 nspins = active_space_env%nspins
1193
1194 ! Kohn-Sham / Fock operator
1195 CALL cp_fm_release(active_space_env%ks_sub)
1196 CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix)
1197 ALLOCATE (active_space_env%ks_sub(nspins))
1198 DO ispin = 1, nspins
1199 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1200 CALL subspace_operator(mo_coeff, nmo, ks_matrix(ispin, 1)%matrix, active_space_env%ks_sub(ispin))
1201 END DO
1202
1203 ! Core Hamiltonian
1204 CALL cp_fm_release(active_space_env%h_sub)
1205
1206 NULLIFY (h_matrix)
1207 CALL get_qs_env(qs_env=qs_env, matrix_h_kp=h_matrix)
1208 ALLOCATE (active_space_env%h_sub(nspins))
1209 DO ispin = 1, nspins
1210 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1211 CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(ispin))
1212 END DO
1213
1214 CALL timestop(handle)
1215
1216 END SUBROUTINE calculate_operators
1217
1218! **************************************************************************************************
1219!> \brief computes a one-electron operator in the subspace of the provided orbital set
1220!> \param mo_coeff the orbital coefficient matrix
1221!> \param nmo the number of subspace orbitals
1222!> \param op_matrix operator matrix in AO basis
1223!> \param op_sub operator in orbital basis
1224!> \param mo_coeff_b the beta orbital coefficients
1225!> \par History
1226!> 04.2016 created [JGH]
1227! **************************************************************************************************
1228 SUBROUTINE subspace_operator(mo_coeff, nmo, op_matrix, op_sub, mo_coeff_b)
1229
1230 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1231 INTEGER, INTENT(IN) :: nmo
1232 TYPE(dbcsr_type), POINTER :: op_matrix
1233 TYPE(cp_fm_type), INTENT(INOUT) :: op_sub
1234 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: mo_coeff_b
1235
1236 CHARACTER(len=*), PARAMETER :: routinen = 'subspace_operator'
1237
1238 INTEGER :: handle, ncol, nrow
1239 TYPE(cp_fm_type) :: vectors
1240
1241 CALL timeset(routinen, handle)
1242
1243 CALL cp_fm_get_info(matrix=mo_coeff, ncol_global=ncol, nrow_global=nrow)
1244 cpassert(nmo <= ncol)
1245
1246 IF (nmo > 0) THEN
1247 CALL cp_fm_create(vectors, mo_coeff%matrix_struct, "vectors")
1248 CALL create_subspace_matrix(mo_coeff, op_sub, nmo)
1249
1250 IF (PRESENT(mo_coeff_b)) THEN
1251 ! if beta orbitals are present, compute the cross alpha_beta term
1252 CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff_b, vectors, nmo)
1253 ELSE
1254 ! otherwise the same spin, whatever that is
1255 CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff, vectors, nmo)
1256 END IF
1257
1258 CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, mo_coeff, vectors, 0.0_dp, op_sub)
1259 CALL cp_fm_release(vectors)
1260 END IF
1261
1262 CALL timestop(handle)
1263
1264 END SUBROUTINE subspace_operator
1265
1266! **************************************************************************************************
1267!> \brief creates a matrix of subspace size
1268!> \param orbitals the orbital coefficient matrix
1269!> \param op_sub operator in orbital basis
1270!> \param n the number of orbitals
1271!> \par History
1272!> 04.2016 created [JGH]
1273! **************************************************************************************************
1274 SUBROUTINE create_subspace_matrix(orbitals, op_sub, n)
1275
1276 TYPE(cp_fm_type), INTENT(IN) :: orbitals
1277 TYPE(cp_fm_type), INTENT(OUT) :: op_sub
1278 INTEGER, INTENT(IN) :: n
1279
1280 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1281
1282 IF (n > 0) THEN
1283
1284 NULLIFY (fm_struct)
1285 CALL cp_fm_struct_create(fm_struct, nrow_global=n, ncol_global=n, &
1286 para_env=orbitals%matrix_struct%para_env, &
1287 context=orbitals%matrix_struct%context)
1288 CALL cp_fm_create(op_sub, fm_struct, name="Subspace operator")
1289 CALL cp_fm_struct_release(fm_struct)
1290
1291 END IF
1292
1293 END SUBROUTINE create_subspace_matrix
1294
1295! **************************************************************************************************
1296!> \brief computes the electron repulsion integrals using the GPW technology
1297!> \param mos the molecular orbital set within the active subspace
1298!> \param orbitals ...
1299!> \param eri_env ...
1300!> \param qs_env ...
1301!> \param iw ...
1302!> \par History
1303!> 04.2016 created [JGH]
1304! **************************************************************************************************
1305 SUBROUTINE calculate_eri_gpw(mos, orbitals, eri_env, qs_env, iw)
1306
1307 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1308 INTEGER, DIMENSION(:, :), POINTER :: orbitals
1309 TYPE(eri_type) :: eri_env
1310 TYPE(qs_environment_type), POINTER :: qs_env
1311 INTEGER, INTENT(IN) :: iw
1312
1313 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_eri_gpw'
1314
1315 INTEGER :: col_local, color, handle, i1, i2, i3, i4, i_multigrid, icount2, intcount, &
1316 irange(2), isp, isp1, isp2, ispin, iwa1, iwa12, iwa2, iwb1, iwb12, iwb2, iwbs, iwbt, &
1317 iwfn, n_multigrid, ncol_global, ncol_local, nmm, nmo, nmo1, nmo2, nrow_global, &
1318 nrow_local, nspins, number_of_subgroups, nx, row_local, stored_integrals
1319 INTEGER, ALLOCATABLE, DIMENSION(:) :: eri_index
1320 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1321 LOGICAL :: print1, print2, &
1322 skip_load_balance_distributed
1323 REAL(kind=dp) :: dvol, erint, pair_int, &
1324 progression_factor, rc, rsize, t1, t2
1325 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eri
1326 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1327 TYPE(cell_type), POINTER :: cell
1328 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_sub
1329 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1330 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_matrix_pq_rnu, fm_matrix_pq_rs, &
1331 fm_mo_coeff_as
1332 TYPE(cp_fm_type), POINTER :: mo_coeff
1333 TYPE(dbcsr_p_type) :: mat_munu
1334 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_pq_rnu, mo_coeff_as
1335 TYPE(dft_control_type), POINTER :: dft_control
1336 TYPE(mp_para_env_type), POINTER :: para_env
1337 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1338 POINTER :: sab_orb_sub
1339 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1340 TYPE(pw_c1d_gs_type) :: pot_g, rho_g
1341 TYPE(pw_env_type), POINTER :: pw_env_sub
1342 TYPE(pw_poisson_type), POINTER :: poisson_env
1343 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1344 TYPE(pw_r3d_rs_type) :: rho_r, wfn_r
1345 TYPE(pw_r3d_rs_type), ALLOCATABLE, &
1346 DIMENSION(:, :), TARGET :: wfn_a
1347 TYPE(pw_r3d_rs_type), POINTER :: wfn1, wfn2, wfn3, wfn4
1348 TYPE(qs_control_type), POINTER :: qs_control, qs_control_old
1349 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1350 TYPE(qs_ks_env_type), POINTER :: ks_env
1351 TYPE(task_list_type), POINTER :: task_list_sub
1352
1353 CALL timeset(routinen, handle)
1354
1355 IF (iw > 0) t1 = m_walltime()
1356
1357 ! print levels
1358 SELECT CASE (eri_env%eri_gpw%print_level)
1359 CASE (silent_print_level)
1360 print1 = .false.
1361 print2 = .false.
1362 CASE (low_print_level)
1363 print1 = .false.
1364 print2 = .false.
1365 CASE (medium_print_level)
1366 print1 = .true.
1367 print2 = .false.
1368 CASE (high_print_level)
1369 print1 = .true.
1370 print2 = .true.
1371 CASE (debug_print_level)
1372 print1 = .true.
1373 print2 = .true.
1374 CASE DEFAULT
1375 ! do nothing
1376 END SELECT
1377
1378 ! Check the input group
1379 CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
1380 IF (eri_env%eri_gpw%group_size <= 1) eri_env%eri_gpw%group_size = para_env%num_pe
1381 IF (mod(para_env%num_pe, eri_env%eri_gpw%group_size) /= 0) &
1382 cpabort("Group size must be a divisor of the total number of processes!")
1383 ! Create a new para_env or reuse the old one
1384 IF (eri_env%eri_gpw%group_size == para_env%num_pe) THEN
1385 eri_env%para_env_sub => para_env
1386 CALL eri_env%para_env_sub%retain()
1387 blacs_env_sub => blacs_env
1388 CALL blacs_env_sub%retain()
1389 number_of_subgroups = 1
1390 color = 0
1391 ELSE
1392 number_of_subgroups = para_env%num_pe/eri_env%eri_gpw%group_size
1393 color = para_env%mepos/eri_env%eri_gpw%group_size
1394 ALLOCATE (eri_env%para_env_sub)
1395 CALL eri_env%para_env_sub%from_split(para_env, color)
1396 NULLIFY (blacs_env_sub)
1397 CALL cp_blacs_env_create(blacs_env_sub, eri_env%para_env_sub, blacs_grid_square, .true.)
1398 END IF
1399 CALL eri_env%comm_exchange%from_split(para_env, eri_env%para_env_sub%mepos)
1400
1401 ! This should be done differently! Copied from MP2 code
1402 CALL get_qs_env(qs_env, dft_control=dft_control)
1403 ALLOCATE (qs_control)
1404 qs_control_old => dft_control%qs_control
1405 qs_control = qs_control_old
1406 dft_control%qs_control => qs_control
1407 progression_factor = qs_control%progression_factor
1408 n_multigrid = SIZE(qs_control%e_cutoff)
1409 nspins = SIZE(mos)
1410 ! Allocate new cutoffs (just in private qs_control, not in qs_control_old)
1411 ALLOCATE (qs_control%e_cutoff(n_multigrid))
1412
1413 qs_control%cutoff = eri_env%eri_gpw%cutoff*0.5_dp
1414 qs_control%e_cutoff(1) = qs_control%cutoff
1415 DO i_multigrid = 2, n_multigrid
1416 qs_control%e_cutoff(i_multigrid) = qs_control%e_cutoff(i_multigrid - 1) &
1417 /progression_factor
1418 END DO
1419 qs_control%relative_cutoff = eri_env%eri_gpw%rel_cutoff*0.5_dp
1420
1421 ! For now, we will distribute neighbor lists etc. within the global communicator
1422 CALL get_qs_env(qs_env, ks_env=ks_env)
1423 CALL create_mat_munu(mat_munu, qs_env, eri_env%eri_gpw%eps_grid, blacs_env_sub, sab_orb_sub=sab_orb_sub, &
1424 do_alloc_blocks_from_nbl=.true., dbcsr_sym_type=dbcsr_type_symmetric)
1425 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1426
1427 ! Generate the appropriate pw_env
1428 NULLIFY (pw_env_sub)
1429 CALL pw_env_create(pw_env_sub)
1430 CALL pw_env_rebuild(pw_env_sub, qs_env, external_para_env=eri_env%para_env_sub)
1431 CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1432
1433 ! TODO: maybe we can let `pw_env_rebuild` do what we manually overwrite here?
1434 IF (eri_env%eri_gpw%redo_poisson) THEN
1435 ! We need to rebuild the Poisson solver on the fly
1436 IF (sum(eri_env%periodicity) /= 0) THEN
1437 poisson_env%parameters%solver = pw_poisson_periodic
1438 ELSE
1439 poisson_env%parameters%solver = pw_poisson_analytic
1440 END IF
1441 poisson_env%parameters%periodic = eri_env%periodicity
1442
1443 ! Rebuilds the poisson green (influence) function according
1444 ! to the poisson solver and parameters set so far.
1445 ! Also sets the variable poisson_env%rebuild to .FALSE.
1446 CALL pw_poisson_rebuild(poisson_env)
1447
1448 ! set the cutoff radius for the Greens function in case we use ANALYTIC Poisson solver
1449 CALL get_qs_env(qs_env, cell=cell)
1450 rc = cell%hmat(1, 1)
1451 DO iwa1 = 1, 3
1452 ! TODO: I think this is not the largest possible radius inscribed in the cell
1453 rc = min(rc, 0.5_dp*cell%hmat(iwa1, iwa1))
1454 END DO
1455 poisson_env%green_fft%radius = rc
1456
1457 ! Overwrite the Greens function with the one we want
1458 CALL pw_eri_green_create(poisson_env%green_fft, eri_env)
1459
1460 IF (iw > 0) THEN
1461 CALL get_qs_env(qs_env, cell=cell)
1462 IF (sum(cell%perd) /= sum(eri_env%periodicity)) THEN
1463 IF (sum(eri_env%periodicity) /= 0) THEN
1464 WRITE (unit=iw, fmt="(/,T2,A,T51,A30)") &
1465 "ERI_GPW| Switching Poisson solver to", "PERIODIC"
1466 ELSE
1467 WRITE (unit=iw, fmt="(/,T2,A,T51,A30)") &
1468 "ERI_GPW| Switching Poisson solver to", "ANALYTIC"
1469 END IF
1470 END IF
1471 ! print out the Greens function to check it matches the Poisson solver
1472 SELECT CASE (poisson_env%green_fft%method)
1473 CASE (periodic3d)
1474 WRITE (unit=iw, fmt="(T2,A,T51,A30)") &
1475 "ERI_GPW| Poisson Greens function", "PERIODIC"
1476 CASE (analytic0d)
1477 WRITE (unit=iw, fmt="(T2,A,T51,A30)") &
1478 "ERI_GPW| Poisson Greens function", "ANALYTIC"
1479 WRITE (unit=iw, fmt="(T2,A,T71,F10.4)") "ERI_GPW| Poisson cutoff radius", &
1480 poisson_env%green_fft%radius*angstrom
1481 CASE DEFAULT
1482 cpabort("Wrong Greens function setup")
1483 END SELECT
1484 END IF
1485 END IF
1486
1487 ALLOCATE (mo_coeff_as(nspins), fm_mo_coeff_as(nspins))
1488 DO ispin = 1, nspins
1489 block
1490 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: c
1491 INTEGER :: nmo
1492 TYPE(group_dist_d1_type) :: gd_array
1493 TYPE(cp_fm_type), POINTER :: mo_coeff
1494 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1495 CALL grep_rows_in_subgroups(para_env, eri_env%para_env_sub, mo_coeff, gd_array, c)
1496
1497 CALL build_dbcsr_from_rows(eri_env%para_env_sub, mo_coeff_as(ispin), &
1498 c(:, :nmo), mat_munu%matrix, gd_array, eri_env%eri_gpw%eps_filter)
1499 CALL release_group_dist(gd_array)
1500 DEALLOCATE (c)
1501 END block
1502
1503 CALL dbcsr_get_info(mo_coeff_as(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1504
1505 NULLIFY (fm_struct)
1506 CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1507 nrow_global=nrow_global, ncol_global=ncol_global)
1508 CALL cp_fm_create(fm_mo_coeff_as(ispin), fm_struct)
1509 CALL cp_fm_struct_release(fm_struct)
1510
1511 CALL copy_dbcsr_to_fm(mo_coeff_as(ispin), fm_mo_coeff_as(ispin))
1512 END DO
1513
1514 IF (eri_env%method == eri_method_gpw_ht) THEN
1515 ! We need a task list
1516 NULLIFY (task_list_sub)
1517 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1518 CALL allocate_task_list(task_list_sub)
1519 CALL generate_qs_task_list(ks_env, task_list_sub, basis_type="ORB", &
1520 reorder_rs_grid_ranks=.true., &
1521 skip_load_balance_distributed=skip_load_balance_distributed, &
1522 pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1523
1524 ! Create sparse matrices carrying the matrix products, Code borrowed from the MP2 GPW method
1525 ! Create equal distributions for them (no sparsity present)
1526 ! We use the routines from mp2 suggesting that one may replicate the grids later for better performance
1527 ALLOCATE (matrix_pq_rnu(nspins), fm_matrix_pq_rnu(nspins), fm_matrix_pq_rs(nspins))
1528 DO ispin = 1, nspins
1529 CALL dbcsr_create(matrix_pq_rnu(ispin), template=mo_coeff_as(ispin))
1530 CALL dbcsr_set(matrix_pq_rnu(ispin), 0.0_dp)
1531
1532 CALL dbcsr_get_info(matrix_pq_rnu(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1533
1534 NULLIFY (fm_struct)
1535 CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1536 nrow_global=nrow_global, ncol_global=ncol_global)
1537 CALL cp_fm_create(fm_matrix_pq_rnu(ispin), fm_struct)
1538 CALL cp_fm_struct_release(fm_struct)
1539
1540 NULLIFY (fm_struct)
1541 CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, para_env=eri_env%para_env_sub, &
1542 nrow_global=ncol_global, ncol_global=ncol_global)
1543 CALL cp_fm_create(fm_matrix_pq_rs(ispin), fm_struct)
1544 CALL cp_fm_struct_release(fm_struct)
1545 END DO
1546
1547 ! Copy the active space of the MOs into DBCSR matrices
1548 END IF
1549
1550 CALL auxbas_pw_pool%create_pw(wfn_r)
1551 CALL auxbas_pw_pool%create_pw(rho_g)
1552 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell, &
1553 particle_set=particle_set, atomic_kind_set=atomic_kind_set)
1554
1555 ! pre-calculate wavefunctions on reals space grid
1556 nspins = SIZE(mos)
1557 IF (eri_env%eri_gpw%store_wfn) THEN
1558 ! pre-calculate wavefunctions on reals space grid
1559 rsize = 0.0_dp
1560 nmo = 0
1561 DO ispin = 1, nspins
1562 CALL get_mo_set(mo_set=mos(ispin), nmo=nx)
1563 nmo = max(nmo, nx)
1564 rsize = real(SIZE(wfn_r%array), kind=dp)*nx
1565 END DO
1566 IF (print1 .AND. iw > 0) THEN
1567 rsize = rsize*8._dp/1000000._dp
1568 WRITE (iw, "(T2,'ERI_GPW|',' Store active orbitals on real space grid ',T66,F12.3,' MB')") rsize
1569 END IF
1570 ALLOCATE (wfn_a(nmo, nspins))
1571 DO ispin = 1, nspins
1572 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1573 DO i1 = 1, SIZE(orbitals, 1)
1574 iwfn = orbitals(i1, ispin)
1575 CALL auxbas_pw_pool%create_pw(wfn_a(iwfn, ispin))
1576 CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
1577 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1578 IF (print2 .AND. iw > 0) THEN
1579 WRITE (iw, "(T2,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
1580 END IF
1581 END DO
1582 END DO
1583 ELSE
1584 ! Even if we do not store all WFNs, we still need containers for the functions to store
1585 ALLOCATE (wfn1, wfn2)
1586 CALL auxbas_pw_pool%create_pw(wfn1)
1587 CALL auxbas_pw_pool%create_pw(wfn2)
1588 IF (eri_env%method /= eri_method_gpw_ht) THEN
1589 ALLOCATE (wfn3, wfn4)
1590 CALL auxbas_pw_pool%create_pw(wfn3)
1591 CALL auxbas_pw_pool%create_pw(wfn4)
1592 END IF
1593 END IF
1594
1595 ! get some of the grids ready
1596 CALL auxbas_pw_pool%create_pw(rho_r)
1597 CALL auxbas_pw_pool%create_pw(pot_g)
1598
1599 ! run the FFT once, to set up buffers and to take into account the memory
1600 CALL pw_zero(rho_r)
1601 CALL pw_transfer(rho_r, rho_g)
1602 dvol = rho_r%pw_grid%dvol
1603
1604 IF (iw > 0) THEN
1605 CALL m_flush(iw)
1606 END IF
1607 ! calculate the integrals
1608 stored_integrals = 0
1609 DO isp1 = 1, nspins
1610 CALL get_mo_set(mo_set=mos(isp1), nmo=nmo1)
1611 nmm = (nmo1*(nmo1 + 1))/2
1612 irange = get_irange_csr(nmm, eri_env%comm_exchange)
1613 DO i1 = 1, SIZE(orbitals, 1)
1614 iwa1 = orbitals(i1, isp1)
1615 IF (eri_env%eri_gpw%store_wfn) THEN
1616 wfn1 => wfn_a(iwa1, isp1)
1617 ELSE
1618 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa1, wfn1, rho_g, atomic_kind_set, &
1619 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1620 END IF
1621 DO i2 = i1, SIZE(orbitals, 1)
1622 iwa2 = orbitals(i2, isp1)
1623 iwa12 = csr_idx_to_combined(iwa1, iwa2, nmo1)
1624 ! Skip calculation directly if the pair is not part of our subgroup
1625 IF (iwa12 < irange(1) .OR. iwa12 > irange(2)) cycle
1626 iwa12 = iwa12 - irange(1) + 1
1627 IF (eri_env%eri_gpw%store_wfn) THEN
1628 wfn2 => wfn_a(iwa2, isp1)
1629 ELSE
1630 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwa2, wfn2, rho_g, atomic_kind_set, &
1631 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1632 END IF
1633 ! calculate charge distribution and potential
1634 CALL pw_zero(rho_r)
1635 CALL pw_multiply(rho_r, wfn1, wfn2)
1636 CALL pw_transfer(rho_r, rho_g)
1637 CALL pw_poisson_solve(poisson_env, rho_g, pair_int, pot_g)
1638
1639 ! screening using pair_int
1640 IF (pair_int < eri_env%eps_integral) cycle
1641 CALL pw_transfer(pot_g, rho_r)
1642 !
1643 IF (eri_env%method == eri_method_gpw_ht) THEN
1644 CALL pw_scale(rho_r, dvol)
1645 DO isp2 = isp1, nspins
1646 CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1647 nx = (nmo2*(nmo2 + 1))/2
1648 ALLOCATE (eri(nx), eri_index(nx))
1649 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1650 CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
1651 calculate_forces=.false., compute_tau=.false., gapw=.false., &
1652 pw_env_external=pw_env_sub, task_list_external=task_list_sub)
1653
1654 CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu%matrix, mo_coeff_as(isp2), &
1655 0.0_dp, matrix_pq_rnu(isp2), filter_eps=eri_env%eri_gpw%eps_filter)
1656 CALL copy_dbcsr_to_fm(matrix_pq_rnu(isp2), fm_matrix_pq_rnu(isp2))
1657
1658 CALL cp_fm_get_info(fm_matrix_pq_rnu(isp2), ncol_global=ncol_global, nrow_global=nrow_global)
1659
1660 CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1661 fm_matrix_pq_rnu(isp2), fm_mo_coeff_as(isp2), &
1662 0.0_dp, fm_matrix_pq_rs(isp2))
1663 CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1664 fm_mo_coeff_as(isp2), fm_matrix_pq_rnu(isp2), &
1665 1.0_dp, fm_matrix_pq_rs(isp2))
1666
1667 CALL cp_fm_get_info(fm_matrix_pq_rs(isp2), ncol_local=ncol_local, nrow_local=nrow_local, &
1668 col_indices=col_indices, row_indices=row_indices)
1669
1670 icount2 = 0
1671 DO col_local = 1, ncol_local
1672 iwb2 = orbitals(col_indices(col_local), isp2)
1673 DO row_local = 1, nrow_local
1674 iwb1 = orbitals(row_indices(row_local), isp2)
1675
1676 IF (iwb1 <= iwb2) THEN
1677 iwb12 = csr_idx_to_combined(iwb1, iwb2, nmo2)
1678 erint = fm_matrix_pq_rs(isp2)%local_data(row_local, col_local)
1679 IF (abs(erint) > eri_env%eps_integral .AND. (irange(1) - 1 + iwa12 <= iwb12 .OR. isp1 /= isp2)) THEN
1680 icount2 = icount2 + 1
1681 eri(icount2) = erint
1682 eri_index(icount2) = iwb12
1683 END IF
1684 END IF
1685 END DO
1686 END DO
1687 stored_integrals = stored_integrals + icount2
1688 !
1689 isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1690 CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1691 !
1692 DEALLOCATE (eri, eri_index)
1693 END DO
1694 ELSEIF (eri_env%method == eri_method_full_gpw) THEN
1695 DO isp2 = isp1, nspins
1696 CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1697 nx = (nmo2*(nmo2 + 1))/2
1698 ALLOCATE (eri(nx), eri_index(nx))
1699 icount2 = 0
1700 iwbs = 1
1701 IF (isp1 == isp2) iwbs = i1
1702 isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1703 DO i3 = iwbs, SIZE(orbitals, 1)
1704 iwb1 = orbitals(i3, isp2)
1705 IF (eri_env%eri_gpw%store_wfn) THEN
1706 wfn3 => wfn_a(iwb1, isp2)
1707 ELSE
1708 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb1, wfn3, rho_g, atomic_kind_set, &
1709 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1710 END IF
1711 CALL pw_zero(wfn_r)
1712 CALL pw_multiply(wfn_r, rho_r, wfn3)
1713 iwbt = i3
1714 IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1715 DO i4 = iwbt, SIZE(orbitals, 1)
1716 iwb2 = orbitals(i4, isp2)
1717 IF (eri_env%eri_gpw%store_wfn) THEN
1718 wfn4 => wfn_a(iwb2, isp2)
1719 ELSE
1720 CALL calculate_wavefunction(fm_mo_coeff_as(isp1), iwb2, wfn4, rho_g, atomic_kind_set, &
1721 qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1722 END IF
1723 ! We reduce the amount of communication by collecting the local sums first and sum globally later
1724 erint = pw_integral_ab(wfn_r, wfn4, local_only=.true.)
1725 icount2 = icount2 + 1
1726 eri(icount2) = erint
1727 eri_index(icount2) = csr_idx_to_combined(iwb1, iwb2, nmo2)
1728 END DO
1729 END DO
1730 ! Now, we sum the integrals globally
1731 CALL eri_env%para_env_sub%sum(eri)
1732 ! and we reorder the integrals to prevent storing too small integrals
1733 intcount = 0
1734 icount2 = 0
1735 iwbs = 1
1736 IF (isp1 == isp2) iwbs = i1
1737 isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1738 DO i3 = iwbs, SIZE(orbitals, 1)
1739 iwb1 = orbitals(i3, isp2)
1740 iwbt = i3
1741 IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1742 DO i4 = iwbt, SIZE(orbitals, 1)
1743 iwb2 = orbitals(i4, isp2)
1744 intcount = intcount + 1
1745 erint = eri(intcount)
1746 IF (abs(erint) > eri_env%eps_integral) THEN
1747 IF (mod(intcount, eri_env%para_env_sub%num_pe) == eri_env%para_env_sub%mepos) THEN
1748 icount2 = icount2 + 1
1749 eri(icount2) = erint
1750 eri_index(icount2) = eri_index(intcount)
1751 END IF
1752 END IF
1753 END DO
1754 END DO
1755 stored_integrals = stored_integrals + icount2
1756 !
1757 CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1758 !
1759 DEALLOCATE (eri, eri_index)
1760 END DO
1761 ELSE
1762 cpabort("Unknown option")
1763 END IF
1764 END DO
1765 END DO
1766 END DO
1767
1768 IF (print1 .AND. iw > 0) THEN
1769 WRITE (iw, "(T2,'ERI_GPW|',' Number of Integrals stored ',T71,I10)") stored_integrals
1770 END IF
1771
1772 IF (eri_env%eri_gpw%store_wfn) THEN
1773 DO ispin = 1, nspins
1774 DO i1 = 1, SIZE(orbitals, 1)
1775 iwfn = orbitals(i1, ispin)
1776 CALL wfn_a(iwfn, ispin)%release()
1777 END DO
1778 END DO
1779 DEALLOCATE (wfn_a)
1780 ELSE
1781 CALL wfn1%release()
1782 CALL wfn2%release()
1783 DEALLOCATE (wfn1, wfn2)
1784 IF (eri_env%method /= eri_method_gpw_ht) THEN
1785 CALL wfn3%release()
1786 CALL wfn4%release()
1787 DEALLOCATE (wfn3, wfn4)
1788 END IF
1789 END IF
1790 CALL auxbas_pw_pool%give_back_pw(wfn_r)
1791 CALL auxbas_pw_pool%give_back_pw(rho_g)
1792 CALL auxbas_pw_pool%give_back_pw(rho_r)
1793 CALL auxbas_pw_pool%give_back_pw(pot_g)
1794
1795 IF (eri_env%method == eri_method_gpw_ht) THEN
1796 DO ispin = 1, nspins
1797 CALL dbcsr_release(mo_coeff_as(ispin))
1798 CALL dbcsr_release(matrix_pq_rnu(ispin))
1799 CALL cp_fm_release(fm_matrix_pq_rnu(ispin))
1800 CALL cp_fm_release(fm_matrix_pq_rs(ispin))
1801 END DO
1802 DEALLOCATE (matrix_pq_rnu, fm_matrix_pq_rnu, fm_matrix_pq_rs)
1803 CALL deallocate_task_list(task_list_sub)
1804 END IF
1805 DO ispin = 1, nspins
1806 CALL dbcsr_release(mo_coeff_as(ispin))
1807 CALL cp_fm_release(fm_mo_coeff_as(ispin))
1808 END DO
1809 DEALLOCATE (mo_coeff_as, fm_mo_coeff_as)
1810 CALL release_neighbor_list_sets(sab_orb_sub)
1811 CALL cp_blacs_env_release(blacs_env_sub)
1812 CALL dbcsr_release(mat_munu%matrix)
1813 DEALLOCATE (mat_munu%matrix)
1814 CALL pw_env_release(pw_env_sub)
1815 ! Return to the old qs_control
1816 dft_control%qs_control => qs_control_old
1817 DEALLOCATE (qs_control%e_cutoff)
1818 DEALLOCATE (qs_control)
1819
1820 ! print out progress
1821 IF (iw > 0) THEN
1822 t2 = m_walltime()
1823 WRITE (iw, '(/,T2,A,T66,F14.2)') "ERI_GPW| ERI calculation took (sec)", t2 - t1
1824 CALL m_flush(iw)
1825 END IF
1826
1827 CALL timestop(handle)
1828
1829 END SUBROUTINE calculate_eri_gpw
1830
1831! **************************************************************************************************
1832!> \brief Sets the Green's function for the ERI calculation. Here we deal with the G=0 case!
1833!> \param green ...
1834!> \param eri_env ...
1835!> \par History
1836!> 04.2016 created [JGH]
1837!> 08.2025 added support for the LR truncation [SB]
1838! **************************************************************************************************
1839 SUBROUTINE pw_eri_green_create(green, eri_env)
1840
1841 TYPE(greens_fn_type), INTENT(INOUT) :: green
1842 TYPE(eri_type) :: eri_env
1843
1844 COMPLEX(KIND=dp) :: erf_fac_p, z_p
1845 INTEGER :: ig
1846 REAL(kind=dp) :: cossin_fac, ea, erfcos_fac, exp_prefac, &
1847 g, g0, g2, g3d, ga, ginf, omega, &
1848 omega2, rc, rc2
1849
1850 ! initialize influence function
1851 associate(gf => green%influence_fn, grid => green%influence_fn%pw_grid)
1852 SELECT CASE (green%method)
1853 CASE (periodic3d)
1854
1855 SELECT CASE (eri_env%operator)
1856 CASE (eri_operator_coulomb)
1857 DO ig = grid%first_gne0, grid%ngpts_cut_local
1858 g2 = grid%gsq(ig)
1859 gf%array(ig) = fourpi/g2
1860 END DO
1861 IF (grid%have_g0) gf%array(1) = 0.0_dp
1862
1863 CASE (eri_operator_yukawa)
1864 CALL cp_warn(__location__, "Yukawa operator has not been tested")
1865 omega2 = eri_env%omega**2
1866 DO ig = grid%first_gne0, grid%ngpts_cut_local
1867 g2 = grid%gsq(ig)
1868 gf%array(ig) = fourpi/(omega2 + g2)
1869 END DO
1870 IF (grid%have_g0) gf%array(1) = fourpi/omega2
1871
1872 CASE (eri_operator_erf)
1873 omega2 = eri_env%omega**2
1874 DO ig = grid%first_gne0, grid%ngpts_cut_local
1875 g2 = grid%gsq(ig)
1876 gf%array(ig) = fourpi/g2*exp(-0.25_dp*g2/omega2)
1877 END DO
1878 IF (grid%have_g0) gf%array(1) = 0.0_dp
1879
1880 CASE (eri_operator_erfc)
1881 omega2 = eri_env%omega**2
1882 DO ig = grid%first_gne0, grid%ngpts_cut_local
1883 g2 = grid%gsq(ig)
1884 gf%array(ig) = fourpi/g2*(1.0_dp - exp(-0.25_dp*g2/omega2))
1885 END DO
1886 IF (grid%have_g0) gf%array(1) = pi/omega2
1887
1888 CASE (eri_operator_trunc)
1889 rc = eri_env%cutoff_radius
1890 DO ig = grid%first_gne0, grid%ngpts_cut_local
1891 g2 = grid%gsq(ig)
1892 g = sqrt(g2)
1893 ! Taylor expansion around zero
1894 IF (g*rc >= 0.005_dp) THEN
1895 gf%array(ig) = fourpi/g2*(1.0_dp - cos(g*rc))
1896 ELSE
1897 gf%array(ig) = fourpi/g2*(g*rc)**2/2.0_dp*(1.0_dp - (g*rc)**2/12.0_dp)
1898 END IF
1899 END DO
1900 IF (grid%have_g0) gf%array(1) = twopi*rc**2
1901
1902 CASE (eri_operator_lr_trunc)
1903 omega = eri_env%omega
1904 omega2 = omega**2
1905 rc = eri_env%cutoff_radius
1906 rc2 = rc**2
1907 g0 = 0.001_dp ! threshold for the G=0 case
1908 ginf = 20.0_dp ! threshold for the Taylor exapnsion arounf G=∞
1909 DO ig = grid%first_gne0, grid%ngpts_cut_local
1910 g2 = grid%gsq(ig)
1911 g = sqrt(g2)
1912 IF (g <= 2.0_dp*g0) THEN
1913 gf%array(ig) = -pi/omega2*erf(omega*rc) &
1914 + twopi*rc2*erf(omega*rc) &
1915 + 2*rootpi*rc*exp(-omega2*rc2)/omega
1916 ELSE IF (g >= 2.0_dp*ginf*omega) THEN
1917 ! exponential prefactor
1918 exp_prefac = exp(-omega2*rc2)/(rootpi*(omega2*rc2 + 0.25_dp*g2/omega2))
1919 ! cos sin factor
1920 cossin_fac = omega*rc*cos(g*rc) - 0.5_dp*g/omega*sin(g*rc)
1921 ! real erf term with cosine
1922 erfcos_fac = erf(omega*rc)*cos(g*rc)
1923 ! Combine terms
1924 gf%array(ig) = fourpi/g2*(-exp_prefac*cossin_fac - erfcos_fac)
1925 ELSE
1926 ! exponential prefactor
1927 exp_prefac = twopi/g2*exp(-0.25_dp*g2/omega2)
1928 ! Compute complex arguments for erf
1929 z_p = cmplx(omega*rc, 0.5_dp*g/omega, kind=dp)
1930 ! Evaluate complex error functions
1931 erf_fac_p = 2.0_dp*real(erfz_fast(z_p))
1932 ! Real erf term with cosine
1933 erfcos_fac = fourpi/g2*erf(omega*rc)*cos(g*rc)
1934 ! Combine terms
1935 gf%array(ig) = exp_prefac*erf_fac_p - erfcos_fac
1936 END IF
1937 END DO
1938 IF (grid%have_g0) THEN
1939 gf%array(1) = -pi/omega2*erf(omega*rc) &
1940 + twopi*rc2*erf(omega*rc) &
1941 + 2*rootpi*rc*exp(-omega2*rc2)/omega
1942 END IF
1943
1944 CASE DEFAULT
1945 cpabort("Please specify a valid operator for the periodic Poisson solver")
1946 END SELECT
1947
1948 ! The analytic Poisson solver simply limits the domain of integration
1949 ! of the Fourier transform to a sphere of radius Rc, rather than integrating
1950 ! over all space (-∞,∞)
1951 CASE (analytic0d)
1952
1953 SELECT CASE (eri_env%operator)
1954 ! This is identical to the truncated Coulomb operator integrated
1955 ! over all space, when the truncation radius is equal to the radius of
1956 ! the Poisson solver
1957 CASE (eri_operator_coulomb, eri_operator_trunc)
1958 IF (eri_env%operator == eri_operator_coulomb) THEN
1959 rc = green%radius
1960 ELSE
1961 rc = eri_env%cutoff_radius
1962 END IF
1963 DO ig = grid%first_gne0, grid%ngpts_cut_local
1964 g2 = grid%gsq(ig)
1965 g = sqrt(g2)
1966 ! Taylor expansion around zero
1967 IF (g*rc >= 0.005_dp) THEN
1968 gf%array(ig) = fourpi/g2*(1.0_dp - cos(g*rc))
1969 ELSE
1970 gf%array(ig) = fourpi/g2*(g*rc)**2/2.0_dp*(1.0_dp - (g*rc)**2/12.0_dp)
1971 END IF
1972 END DO
1973 IF (grid%have_g0) gf%array(1) = twopi*rc**2
1974
1975 ! Not tested
1976 CASE (eri_operator_yukawa)
1977 CALL cp_warn(__location__, "Yukawa operator has not been tested")
1978 rc = green%radius
1979 omega = eri_env%omega
1980 ea = exp(-omega*rc)
1981 DO ig = grid%first_gne0, grid%ngpts_cut_local
1982 g2 = grid%gsq(ig)
1983 g = sqrt(g2)
1984 g3d = fourpi/(omega**2 + g2)
1985 gf%array(ig) = g3d*(1.0_dp - ea*(cos(g*rc) + omega/g*sin(g*rc)))
1986 END DO
1987 IF (grid%have_g0) gf%array(1) = fourpi/(omega**2)*(1.0_dp - ea*(1.0_dp + omega*rc))
1988
1989 ! Long-range Coulomb
1990 ! TODO: this should be equivalent to LR truncated Coulomb from above!
1991 CASE (eri_operator_erf, eri_operator_lr_trunc)
1992 IF (eri_env%operator == eri_operator_erf) THEN
1993 rc = green%radius
1994 ELSE
1995 rc = eri_env%cutoff_radius
1996 END IF
1997 omega2 = eri_env%omega**2
1998 DO ig = grid%first_gne0, grid%ngpts_cut_local
1999 g2 = grid%gsq(ig)
2000 g = sqrt(g2)
2001 ga = -0.25_dp*g2/omega2
2002 gf%array(ig) = fourpi/g2*exp(ga)*(1.0_dp - cos(g*rc))
2003 END DO
2004 IF (grid%have_g0) gf%array(1) = twopi*rc**2
2005
2006 ! Short-range Coulomb
2007 ! TODO: this should actually be properly derived and see whether it is correct
2008 CASE (eri_operator_erfc)
2009 CALL cp_warn(__location__, &
2010 "Short-range Coulomb operator may be incorrect with ANALYTIC0D Poisson solver")
2011 rc = green%radius
2012 omega2 = eri_env%omega**2
2013 DO ig = grid%first_gne0, grid%ngpts_cut_local
2014 g2 = grid%gsq(ig)
2015 g = sqrt(g2)
2016 ga = -0.25_dp*g2/omega2
2017 gf%array(ig) = fourpi/g2*(1.0_dp - exp(ga))*(1.0_dp - cos(g*rc))
2018 END DO
2019 IF (grid%have_g0) gf%array(1) = pi/omega2
2020
2021 CASE DEFAULT
2022 cpabort("Unsupported operator")
2023 END SELECT
2024
2025 CASE DEFAULT
2026 cpabort("Unsupported Poisson solver")
2027 END SELECT
2028 END associate
2029
2030 END SUBROUTINE pw_eri_green_create
2031
2032! **************************************************************************************************
2033!> \brief Adds data for a new row to the csr matrix
2034!> \param csr_mat ...
2035!> \param nnz ...
2036!> \param rdat ...
2037!> \param rind ...
2038!> \param irow ...
2039!> \par History
2040!> 04.2016 created [JGH]
2041! **************************************************************************************************
2042 SUBROUTINE update_csr_matrix(csr_mat, nnz, rdat, rind, irow)
2043
2044 TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
2045 INTEGER, INTENT(IN) :: nnz
2046 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: rdat
2047 INTEGER, DIMENSION(:), INTENT(IN) :: rind
2048 INTEGER, INTENT(IN) :: irow
2049
2050 INTEGER :: k, nrow, nze, nze_new
2051
2052 IF (irow /= 0) THEN
2053 nze = csr_mat%nze_local
2054 nze_new = nze + nnz
2055 ! values
2056 CALL reallocate(csr_mat%nzval_local%r_dp, 1, nze_new)
2057 csr_mat%nzval_local%r_dp(nze + 1:nze_new) = rdat(1:nnz)
2058 ! col indices
2059 CALL reallocate(csr_mat%colind_local, 1, nze_new)
2060 csr_mat%colind_local(nze + 1:nze_new) = rind(1:nnz)
2061 ! rows
2062 nrow = csr_mat%nrows_local
2063 CALL reallocate(csr_mat%rowptr_local, 1, irow + 1)
2064 csr_mat%rowptr_local(nrow + 1:irow) = nze + 1
2065 csr_mat%rowptr_local(irow + 1) = nze_new + 1
2066 ! nzerow
2067 CALL reallocate(csr_mat%nzerow_local, 1, irow)
2068 DO k = nrow + 1, irow
2069 csr_mat%nzerow_local(k) = csr_mat%rowptr_local(k + 1) - csr_mat%rowptr_local(k)
2070 END DO
2071 csr_mat%nrows_local = irow
2072 csr_mat%nze_local = csr_mat%nze_local + nnz
2073 END IF
2074 csr_mat%nze_total = csr_mat%nze_total + nnz
2075 csr_mat%has_indices = .true.
2076
2077 END SUBROUTINE update_csr_matrix
2078
2079! **************************************************************************************************
2080!> \brief Computes and prints the active orbitals on Cube Files
2081!> \param input ...
2082!> \param qs_env the qs_env in which the qs_env lives
2083!> \param mos ...
2084! **************************************************************************************************
2085 SUBROUTINE print_orbital_cubes(input, qs_env, mos)
2086 TYPE(section_vals_type), POINTER :: input
2087 TYPE(qs_environment_type), POINTER :: qs_env
2088 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
2089
2090 CHARACTER(LEN=default_path_length) :: filebody, filename, title
2091 INTEGER :: i, imo, isp, nmo, str(3), unit_nr
2092 INTEGER, DIMENSION(:), POINTER :: alist, blist, istride
2093 LOGICAL :: do_mo, explicit_a, explicit_b
2094 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2095 TYPE(cell_type), POINTER :: cell
2096 TYPE(cp_fm_type), POINTER :: mo_coeff
2097 TYPE(dft_control_type), POINTER :: dft_control
2098 TYPE(mp_para_env_type), POINTER :: para_env
2099 TYPE(particle_list_type), POINTER :: particles
2100 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2101 TYPE(pw_c1d_gs_type) :: wf_g
2102 TYPE(pw_env_type), POINTER :: pw_env
2103 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2104 TYPE(pw_r3d_rs_type) :: wf_r
2105 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2106 TYPE(qs_subsys_type), POINTER :: subsys
2107 TYPE(section_vals_type), POINTER :: dft_section, scf_input
2108
2109 CALL section_vals_val_get(input, "FILENAME", c_val=filebody)
2110 CALL section_vals_val_get(input, "STRIDE", i_vals=istride)
2111 IF (SIZE(istride) == 1) THEN
2112 str(1:3) = istride(1)
2113 ELSEIF (SIZE(istride) == 3) THEN
2114 str(1:3) = istride(1:3)
2115 ELSE
2116 cpabort("STRIDE arguments inconsistent")
2117 END IF
2118 CALL section_vals_val_get(input, "ALIST", i_vals=alist, explicit=explicit_a)
2119 CALL section_vals_val_get(input, "BLIST", i_vals=blist, explicit=explicit_b)
2120
2121 CALL get_qs_env(qs_env=qs_env, &
2122 dft_control=dft_control, &
2123 para_env=para_env, &
2124 subsys=subsys, &
2125 atomic_kind_set=atomic_kind_set, &
2126 qs_kind_set=qs_kind_set, &
2127 cell=cell, &
2128 particle_set=particle_set, &
2129 pw_env=pw_env, &
2130 input=scf_input)
2131
2132 CALL qs_subsys_get(subsys, particles=particles)
2133 !
2134 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2135 CALL auxbas_pw_pool%create_pw(wf_r)
2136 CALL auxbas_pw_pool%create_pw(wf_g)
2137 !
2138 dft_section => section_vals_get_subs_vals(scf_input, "DFT")
2139 !
2140 DO isp = 1, SIZE(mos)
2141 CALL get_mo_set(mo_set=mos(isp), mo_coeff=mo_coeff, nmo=nmo)
2142
2143 IF (SIZE(mos) > 1) THEN
2144 SELECT CASE (isp)
2145 CASE (1)
2146 CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2147 dft_section, 4, 0, final_mos=.true., spin="ALPHA")
2148 CASE (2)
2149 CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2150 dft_section, 4, 0, final_mos=.true., spin="BETA")
2151 CASE DEFAULT
2152 cpabort("Invalid spin")
2153 END SELECT
2154 ELSE
2155 CALL write_mo_set_to_output_unit(mos(isp), qs_kind_set, particle_set, &
2156 dft_section, 4, 0, final_mos=.true.)
2157 END IF
2158
2159 DO imo = 1, nmo
2160 IF (isp == 1 .AND. explicit_a) THEN
2161 IF (alist(1) == -1) THEN
2162 do_mo = .true.
2163 ELSE
2164 do_mo = .false.
2165 DO i = 1, SIZE(alist)
2166 IF (imo == alist(i)) do_mo = .true.
2167 END DO
2168 END IF
2169 ELSE IF (isp == 2 .AND. explicit_b) THEN
2170 IF (blist(1) == -1) THEN
2171 do_mo = .true.
2172 ELSE
2173 do_mo = .false.
2174 DO i = 1, SIZE(blist)
2175 IF (imo == blist(i)) do_mo = .true.
2176 END DO
2177 END IF
2178 ELSE
2179 do_mo = .true.
2180 END IF
2181 IF (.NOT. do_mo) cycle
2182 CALL calculate_wavefunction(mo_coeff, imo, wf_r, wf_g, atomic_kind_set, &
2183 qs_kind_set, cell, dft_control, particle_set, pw_env)
2184 IF (para_env%is_source()) THEN
2185 WRITE (filename, '(A,A1,I4.4,A1,I1.1,A)') trim(filebody), "_", imo, "_", isp, ".cube"
2186 CALL open_file(filename, unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE")
2187 WRITE (title, *) "Active Orbital ", imo, " spin ", isp
2188 ELSE
2189 unit_nr = -1
2190 END IF
2191 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=istride)
2192 IF (para_env%is_source()) THEN
2193 CALL close_file(unit_nr)
2194 END IF
2195 END DO
2196 END DO
2197
2198 CALL auxbas_pw_pool%give_back_pw(wf_r)
2199 CALL auxbas_pw_pool%give_back_pw(wf_g)
2200
2201 END SUBROUTINE print_orbital_cubes
2202
2203! **************************************************************************************************
2204!> \brief Writes a FCIDUMP file
2205!> \param active_space_env ...
2206!> \param as_input ...
2207!> \par History
2208!> 04.2016 created [JGH]
2209! **************************************************************************************************
2210 SUBROUTINE fcidump(active_space_env, as_input)
2211
2212 TYPE(active_space_type), POINTER :: active_space_env
2213 TYPE(section_vals_type), POINTER :: as_input
2214
2215 INTEGER :: i, i1, i2, i3, i4, isym, iw, m1, m2, &
2216 nmo, norb, nspins
2217 REAL(kind=dp) :: checksum, esub
2218 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: fmat
2219 TYPE(cp_logger_type), POINTER :: logger
2220 TYPE(eri_fcidump_checksum) :: eri_checksum
2221
2222 checksum = 0.0_dp
2223
2224 logger => cp_get_default_logger()
2225 iw = cp_print_key_unit_nr(logger, as_input, "FCIDUMP", &
2226 extension=".fcidump", file_status="REPLACE", file_action="WRITE", file_form="FORMATTED")
2227 !
2228 nspins = active_space_env%nspins
2229 norb = SIZE(active_space_env%active_orbitals, 1)
2230 IF (nspins == 1) THEN
2231 associate(ms2 => active_space_env%multiplicity, &
2232 nelec => active_space_env%nelec_active)
2233
2234 IF (iw > 0) THEN
2235 WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2236 isym = 1
2237 WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2238 isym = 0
2239 WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2240 WRITE (iw, "(A)") " /"
2241 END IF
2242 !
2243 ! Print integrals: ERI
2244 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2245 eri_fcidump_print(iw, 1, 1), 1, 1)
2246 CALL eri_checksum%set(1, 1)
2247 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2248
2249 ! Print integrals: Fij
2250 ! replicate Fock matrix
2251 nmo = active_space_env%eri%norb
2252 ALLOCATE (fmat(nmo, nmo))
2253 CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2254 IF (iw > 0) THEN
2255 i3 = 0; i4 = 0
2256 DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2257 i1 = active_space_env%active_orbitals(m1, 1)
2258 DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2259 i2 = active_space_env%active_orbitals(m2, 1)
2260 checksum = checksum + abs(fmat(i1, i2))
2261 WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2262 END DO
2263 END DO
2264 END IF
2265 DEALLOCATE (fmat)
2266 ! Print energy
2267 esub = active_space_env%energy_inactive
2268 i1 = 0; i2 = 0; i3 = 0; i4 = 0
2269 checksum = checksum + abs(esub)
2270 IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2271 END associate
2272
2273 ELSE
2274 associate(ms2 => active_space_env%multiplicity, &
2275 nelec => active_space_env%nelec_active)
2276
2277 IF (iw > 0) THEN
2278 WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2279 isym = 1
2280 WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2281 isym = 0
2282 WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2283 WRITE (iw, "(A,I1,A)") " UHF=", 1, ","
2284 WRITE (iw, "(A)") " /"
2285 END IF
2286 !
2287 ! Print integrals: ERI
2288 ! alpha-alpha
2289 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2290 eri_fcidump_print(iw, 1, 1), 1, 1)
2291 CALL eri_checksum%set(1, 1)
2292 CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2293 ! alpha-beta
2294 CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, &
2295 eri_fcidump_print(iw, 1, norb + 1), 1, 2)
2296 CALL eri_checksum%set(1, norb + 1)
2297 CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, eri_checksum, 1, 2)
2298 ! beta-beta
2299 CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, &
2300 eri_fcidump_print(iw, norb + 1, norb + 1), 2, 2)
2301 CALL eri_checksum%set(norb + 1, norb + 1)
2302 CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, eri_checksum, 2, 2)
2303 ! Print integrals: Fij
2304 ! alpha
2305 nmo = active_space_env%eri%norb
2306 ALLOCATE (fmat(nmo, nmo))
2307 CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2308 IF (iw > 0) THEN
2309 i3 = 0; i4 = 0
2310 DO m1 = 1, norb
2311 i1 = active_space_env%active_orbitals(m1, 1)
2312 DO m2 = m1, norb
2313 i2 = active_space_env%active_orbitals(m2, 1)
2314 checksum = checksum + abs(fmat(i1, i2))
2315 WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2316 END DO
2317 END DO
2318 END IF
2319 DEALLOCATE (fmat)
2320 ! beta
2321 ALLOCATE (fmat(nmo, nmo))
2322 CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(2), fmat)
2323 IF (iw > 0) THEN
2324 i3 = 0; i4 = 0
2325 DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2326 i1 = active_space_env%active_orbitals(m1, 2)
2327 DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2328 i2 = active_space_env%active_orbitals(m2, 2)
2329 checksum = checksum + abs(fmat(i1, i2))
2330 WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1 + norb, m2 + norb, i3, i4
2331 END DO
2332 END DO
2333 END IF
2334 DEALLOCATE (fmat)
2335 ! Print energy
2336 esub = active_space_env%energy_inactive
2337 i1 = 0; i2 = 0; i3 = 0; i4 = 0
2338 checksum = checksum + abs(esub)
2339 IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2340 END associate
2341 END IF
2342 !
2343 CALL cp_print_key_finished_output(iw, logger, as_input, "FCIDUMP")
2344
2345 !>>
2346 iw = cp_logger_get_default_io_unit(logger)
2347 IF (iw > 0) WRITE (iw, '(T4,A,T66,F12.8)') "FCIDUMP| Checksum:", eri_checksum%checksum + checksum
2348 !<<
2349
2350 END SUBROUTINE fcidump
2351
2352! **************************************************************************************************
2353!> \brief replicate and symmetrize a matrix
2354!> \param norb the number of orbitals
2355!> \param distributed_matrix ...
2356!> \param replicated_matrix ...
2357! **************************************************************************************************
2358 SUBROUTINE replicate_and_symmetrize_matrix(norb, distributed_matrix, replicated_matrix)
2359 INTEGER, INTENT(IN) :: norb
2360 TYPE(cp_fm_type), INTENT(IN) :: distributed_matrix
2361 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: replicated_matrix
2362
2363 INTEGER :: i1, i2
2364 REAL(dp) :: mval
2365
2366 replicated_matrix(:, :) = 0.0_dp
2367 DO i1 = 1, norb
2368 DO i2 = i1, norb
2369 CALL cp_fm_get_element(distributed_matrix, i1, i2, mval)
2370 replicated_matrix(i1, i2) = mval
2371 replicated_matrix(i2, i1) = mval
2372 END DO
2373 END DO
2374 END SUBROUTINE replicate_and_symmetrize_matrix
2375
2376! **************************************************************************************************
2377!> \brief Calculates active space Fock matrix and inactive energy
2378!> \param active_space_env ...
2379!> \par History
2380!> 06.2016 created [JGH]
2381! **************************************************************************************************
2382 SUBROUTINE subspace_fock_matrix(active_space_env)
2383
2384 TYPE(active_space_type), POINTER :: active_space_env
2385
2386 INTEGER :: i1, i2, is, norb, nspins
2387 REAL(kind=dp) :: eeri, eref, esub, mval
2388 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ks_a_mat, ks_a_ref, ks_b_mat, ks_b_ref, &
2389 ks_mat, ks_ref, p_a_mat, p_b_mat, p_mat
2390 TYPE(cp_fm_type), POINTER :: matrix, mo_coef
2391 TYPE(dbcsr_csr_type), POINTER :: eri, eri_aa, eri_ab, eri_bb
2392
2393 eref = active_space_env%energy_ref
2394 nspins = active_space_env%nspins
2395
2396 IF (nspins == 1) THEN
2397 CALL get_mo_set(active_space_env%mos_active(1), nmo=norb, mo_coeff=mo_coef)
2398 !
2399 ! Loop over ERI, calculate subspace HF energy and Fock matrix
2400 !
2401 ! replicate KS, Core, and P matrices
2402 ALLOCATE (ks_mat(norb, norb), ks_ref(norb, norb), p_mat(norb, norb))
2403 ks_ref = 0.0_dp
2404
2405 ! ks_mat contains the KS/Fock matrix (of full density) projected onto the AS MO subspace (f_ref in eq. 19)
2406 CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_mat)
2407 CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_mat)
2408
2409 ! compute ks_ref = V_H[rho^A] + V_HFX[rho^A]
2410 eri => active_space_env%eri%eri(1)%csr_mat
2411 CALL build_subspace_fock_matrix(active_space_env%active_orbitals, eri, p_mat, ks_ref, &
2412 active_space_env%eri%comm_exchange)
2413
2414 ! compute eeri = E_H[rho^A] + E_HFX[rho^A] as
2415 ! eeri = 1/2 * (SUM_pq (V_H[rho^A] + V_HFX[rho^A])_pq * D^A_pq)
2416 eeri = 0.5_dp*sum(ks_ref*p_mat)
2417
2418 ! now calculate the inactive energy acoording to eq. 19, that is
2419 ! esub = E^I = E_ref - f_ref .* D^A + E_H[rho^A] + E_HFX[rho^A]
2420 ! where f^ref = ks_mat, which is the KS/Fock matrix in MO basis, transformed previously
2421 ! and is equal to ks_mat = h^0 + V_core + V_H[rho] + V_HFX[rho]
2422 esub = eref - sum(ks_mat(1:norb, 1:norb)*p_mat(1:norb, 1:norb)) + eeri
2423
2424 ! reuse ks_mat to store f^I = f^ref - (V_H[rho^A] + V_HFX[rho^A]) according to eq. 20
2425 ks_mat(1:norb, 1:norb) = ks_mat(1:norb, 1:norb) - ks_ref(1:norb, 1:norb)
2426 ! this is now the embedding potential for the AS calculation!
2427
2428 active_space_env%energy_inactive = esub
2429
2430 CALL cp_fm_release(active_space_env%fock_sub)
2431 ALLOCATE (active_space_env%fock_sub(nspins))
2432 DO is = 1, nspins
2433 matrix => active_space_env%ks_sub(is)
2434 CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2435 name="Active Fock operator")
2436 END DO
2437 matrix => active_space_env%fock_sub(1)
2438 DO i1 = 1, norb
2439 DO i2 = 1, norb
2440 mval = ks_mat(i1, i2)
2441 CALL cp_fm_set_element(matrix, i1, i2, mval)
2442 END DO
2443 END DO
2444 ELSE
2445
2446 CALL get_mo_set(active_space_env%mos_active(1), nmo=norb)
2447 !
2448 ! Loop over ERI, calculate subspace HF energy and Fock matrix
2449 !
2450 ! replicate KS, Core, and P matrices
2451 ALLOCATE (ks_a_mat(norb, norb), ks_b_mat(norb, norb), &
2452 & ks_a_ref(norb, norb), ks_b_ref(norb, norb), &
2453 & p_a_mat(norb, norb), p_b_mat(norb, norb))
2454 ks_a_ref(:, :) = 0.0_dp; ks_b_ref(:, :) = 0.0_dp
2455
2456 CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_a_mat)
2457 CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(2), p_b_mat)
2458 CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_a_mat)
2459 CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(2), ks_b_mat)
2460 !
2461 !
2462 eri_aa => active_space_env%eri%eri(1)%csr_mat
2463 eri_ab => active_space_env%eri%eri(2)%csr_mat
2464 eri_bb => active_space_env%eri%eri(3)%csr_mat
2465 CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, &
2466 tr_mixed_eri=.false., comm_exchange=active_space_env%eri%comm_exchange)
2467 CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_bb, eri_ab, p_b_mat, p_a_mat, ks_b_ref, &
2468 tr_mixed_eri=.true., comm_exchange=active_space_env%eri%comm_exchange)
2469 !
2470 ! calculate energy
2471 eeri = 0.0_dp
2472 eeri = 0.5_dp*(sum(ks_a_ref*p_a_mat) + sum(ks_b_ref*p_b_mat))
2473 esub = eref - sum(ks_a_mat*p_a_mat) - sum(ks_b_mat*p_b_mat) + eeri
2474 ks_a_mat(:, :) = ks_a_mat(:, :) - ks_a_ref(:, :)
2475 ks_b_mat(:, :) = ks_b_mat(:, :) - ks_b_ref(:, :)
2476 !
2477 active_space_env%energy_inactive = esub
2478 !
2479 CALL cp_fm_release(active_space_env%fock_sub)
2480 ALLOCATE (active_space_env%fock_sub(nspins))
2481 DO is = 1, nspins
2482 matrix => active_space_env%ks_sub(is)
2483 CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2484 name="Active Fock operator")
2485 END DO
2486
2487 matrix => active_space_env%fock_sub(1)
2488 DO i1 = 1, norb
2489 DO i2 = 1, norb
2490 mval = ks_a_mat(i1, i2)
2491 CALL cp_fm_set_element(matrix, i1, i2, mval)
2492 END DO
2493 END DO
2494 matrix => active_space_env%fock_sub(2)
2495 DO i1 = 1, norb
2496 DO i2 = 1, norb
2497 mval = ks_b_mat(i1, i2)
2498 CALL cp_fm_set_element(matrix, i1, i2, mval)
2499 END DO
2500 END DO
2501
2502 END IF
2503
2504 END SUBROUTINE subspace_fock_matrix
2505
2506! **************************************************************************************************
2507!> \brief build subspace fockian
2508!> \param active_orbitals the active orbital indices
2509!> \param eri two electon integrals in MO
2510!> \param p_mat density matrix
2511!> \param ks_ref fockian matrix
2512!> \param comm_exchange ...
2513! **************************************************************************************************
2514 SUBROUTINE build_subspace_fock_matrix(active_orbitals, eri, p_mat, ks_ref, comm_exchange)
2515 INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2516 TYPE(dbcsr_csr_type), INTENT(IN) :: eri
2517 REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_mat
2518 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_ref
2519 TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2520
2521 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_subspace_fock_matrix'
2522
2523 INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2524 i34l, i4, irptr, m1, m2, nindex, &
2525 nmo_total, norb
2526 INTEGER, DIMENSION(2) :: irange
2527 REAL(dp) :: erint
2528 TYPE(mp_comm_type) :: mp_group
2529
2530 CALL timeset(routinen, handle)
2531
2532 ! Nothing to do
2533 norb = SIZE(active_orbitals, 1)
2534 nmo_total = SIZE(p_mat, 1)
2535 nindex = (nmo_total*(nmo_total + 1))/2
2536 CALL mp_group%set_handle(eri%mp_group%get_handle())
2537 irange = get_irange_csr(nindex, comm_exchange)
2538 DO m1 = 1, norb
2539 i1 = active_orbitals(m1, 1)
2540 DO m2 = m1, norb
2541 i2 = active_orbitals(m2, 1)
2542 i12 = csr_idx_to_combined(i1, i2, nmo_total)
2543 IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2544 i12l = i12 - irange(1) + 1
2545 irptr = eri%rowptr_local(i12l) - 1
2546 DO i34l = 1, eri%nzerow_local(i12l)
2547 i34 = eri%colind_local(irptr + i34l)
2548 CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2549 erint = eri%nzval_local%r_dp(irptr + i34l)
2550 ! Coulomb
2551 ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2552 IF (i3 /= i4) THEN
2553 ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2554 END IF
2555 IF (i12 /= i34) THEN
2556 ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2557 IF (i1 /= i2) THEN
2558 ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2559 END IF
2560 END IF
2561 ! Exchange
2562 erint = -0.5_dp*erint
2563 ks_ref(i1, i3) = ks_ref(i1, i3) + erint*p_mat(i2, i4)
2564 IF (i1 /= i2) THEN
2565 ks_ref(i2, i3) = ks_ref(i2, i3) + erint*p_mat(i1, i4)
2566 END IF
2567 IF (i3 /= i4) THEN
2568 ks_ref(i1, i4) = ks_ref(i1, i4) + erint*p_mat(i2, i3)
2569 END IF
2570 IF (i1 /= i2 .AND. i3 /= i4) THEN
2571 ks_ref(i2, i4) = ks_ref(i2, i4) + erint*p_mat(i1, i3)
2572 END IF
2573 END DO
2574 END IF
2575 END DO
2576 END DO
2577 !
2578 DO m1 = 1, norb
2579 i1 = active_orbitals(m1, 1)
2580 DO m2 = m1, norb
2581 i2 = active_orbitals(m2, 1)
2582 ks_ref(i2, i1) = ks_ref(i1, i2)
2583 END DO
2584 END DO
2585 CALL mp_group%sum(ks_ref)
2586
2587 CALL timestop(handle)
2588
2589 END SUBROUTINE build_subspace_fock_matrix
2590
2591! **************************************************************************************************
2592!> \brief build subspace fockian for unrestricted spins
2593!> \param active_orbitals the active orbital indices
2594!> \param eri_aa two electon integrals in MO with parallel spins
2595!> \param eri_ab two electon integrals in MO with anti-parallel spins
2596!> \param p_a_mat density matrix for up-spin
2597!> \param p_b_mat density matrix for down-spin
2598!> \param ks_a_ref fockian matrix for up-spin
2599!> \param tr_mixed_eri boolean to indicate Coulomb interaction alignment
2600!> \param comm_exchange ...
2601! **************************************************************************************************
2602 SUBROUTINE build_subspace_spin_fock_matrix(active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, tr_mixed_eri, &
2603 comm_exchange)
2604 INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2605 TYPE(dbcsr_csr_type), INTENT(IN) :: eri_aa, eri_ab
2606 REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_a_mat, p_b_mat
2607 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_a_ref
2608 LOGICAL, INTENT(IN) :: tr_mixed_eri
2609 TYPE(mp_comm_type), INTENT(IN) :: comm_exchange
2610
2611 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_subspace_spin_fock_matrix'
2612
2613 INTEGER :: handle, i1, i12, i12l, i2, i3, i34, &
2614 i34l, i4, irptr, m1, m2, nindex, &
2615 nmo_total, norb, spin1, spin2
2616 INTEGER, DIMENSION(2) :: irange
2617 REAL(dp) :: erint
2618 TYPE(mp_comm_type) :: mp_group
2619
2620 CALL timeset(routinen, handle)
2621
2622 norb = SIZE(active_orbitals, 1)
2623 nmo_total = SIZE(p_a_mat, 1)
2624 nindex = (nmo_total*(nmo_total + 1))/2
2625 irange = get_irange_csr(nindex, comm_exchange)
2626 IF (tr_mixed_eri) THEN
2627 spin1 = 2
2628 spin2 = 1
2629 ELSE
2630 spin1 = 1
2631 spin2 = 2
2632 END IF
2633 DO m1 = 1, norb
2634 i1 = active_orbitals(m1, spin1)
2635 DO m2 = m1, norb
2636 i2 = active_orbitals(m2, spin1)
2637 i12 = csr_idx_to_combined(i1, i2, nmo_total)
2638 IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2639 i12l = i12 - irange(1) + 1
2640 irptr = eri_aa%rowptr_local(i12l) - 1
2641 DO i34l = 1, eri_aa%nzerow_local(i12l)
2642 i34 = eri_aa%colind_local(irptr + i34l)
2643 CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2644 erint = eri_aa%nzval_local%r_dp(irptr + i34l)
2645 ! Coulomb
2646 !F_ij += (ij|kl)*d_kl
2647 ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_a_mat(i3, i4)
2648 IF (i12 /= i34) THEN
2649 !F_kl += (ij|kl)*d_ij
2650 ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_a_mat(i1, i2)
2651 END IF
2652 ! Exchange
2653 erint = -1.0_dp*erint
2654 !F_ik -= (ij|kl)*d_jl
2655 ks_a_ref(i1, i3) = ks_a_ref(i1, i3) + erint*p_a_mat(i2, i4)
2656 IF (i1 /= i2) THEN
2657 !F_jk -= (ij|kl)*d_il
2658 ks_a_ref(i2, i3) = ks_a_ref(i2, i3) + erint*p_a_mat(i1, i4)
2659 END IF
2660 IF (i3 /= i4) THEN
2661 !F_il -= (ij|kl)*d_jk
2662 ks_a_ref(i1, i4) = ks_a_ref(i1, i4) + erint*p_a_mat(i2, i3)
2663 END IF
2664 IF (i1 /= i2 .AND. i3 /= i4) THEN
2665 !F_jl -= (ij|kl)*d_ik
2666 ks_a_ref(i2, i4) = ks_a_ref(i2, i4) + erint*p_a_mat(i1, i3)
2667 END IF
2668 END DO
2669 END IF
2670 END DO
2671 END DO
2672 !
2673
2674 irange = get_irange_csr(nindex, comm_exchange)
2675 DO m1 = 1, norb
2676 i1 = active_orbitals(m1, 1)
2677 DO m2 = m1, norb
2678 i2 = active_orbitals(m2, 1)
2679 i12 = csr_idx_to_combined(i1, i2, nmo_total)
2680 IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2681 i12l = i12 - irange(1) + 1
2682 irptr = eri_ab%rowptr_local(i12l) - 1
2683 DO i34l = 1, eri_ab%nzerow_local(i12l)
2684 i34 = eri_ab%colind_local(irptr + i34l)
2685 CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2686 erint = eri_ab%nzval_local%r_dp(irptr + i34l)
2687 ! Coulomb
2688 IF (tr_mixed_eri) THEN
2689 !F_kl += (kl beta|ij alpha )*d_alpha_ij
2690 ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_b_mat(i1, i2)
2691 ELSE
2692 !F_ij += (ij alpha|kl beta )*d_beta_kl
2693 ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_b_mat(i3, i4)
2694 END IF
2695 END DO
2696 END IF
2697 END DO
2698 END DO
2699 !
2700 DO m1 = 1, norb
2701 i1 = active_orbitals(m1, spin1)
2702 DO m2 = m1, norb
2703 i2 = active_orbitals(m2, spin1)
2704 ks_a_ref(i2, i1) = ks_a_ref(i1, i2)
2705 END DO
2706 END DO
2707 CALL mp_group%set_handle(eri_aa%mp_group%get_handle())
2708 CALL mp_group%sum(ks_a_ref)
2709
2710 CALL timestop(handle)
2711
2712 END SUBROUTINE build_subspace_spin_fock_matrix
2713
2714! **************************************************************************************************
2715!> \brief Creates a local basis
2716!> \param pro_basis_set ...
2717!> \param zval ...
2718!> \param ishell ...
2719!> \param nshell ...
2720!> \param lnam ...
2721!> \par History
2722!> 05.2016 created [JGH]
2723! **************************************************************************************************
2724 SUBROUTINE create_pro_basis(pro_basis_set, zval, ishell, nshell, lnam)
2725 TYPE(gto_basis_set_type), POINTER :: pro_basis_set
2726 INTEGER, INTENT(IN) :: zval, ishell
2727 INTEGER, DIMENSION(:), INTENT(IN) :: nshell
2728 CHARACTER(len=*), DIMENSION(:), INTENT(IN) :: lnam
2729
2730 CHARACTER(len=6), DIMENSION(:), POINTER :: sym
2731 INTEGER :: i, l, nj
2732 INTEGER, DIMENSION(4, 7) :: ne
2733 INTEGER, DIMENSION(:), POINTER :: lq, nq
2734 REAL(kind=dp), DIMENSION(:), POINTER :: zet
2735 TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2736
2737 cpassert(.NOT. ASSOCIATED(pro_basis_set))
2738 NULLIFY (sto_basis_set)
2739
2740 ! electronic configuration
2741 ne = 0
2742 DO l = 1, 4 !lq(1)+1
2743 nj = 2*(l - 1) + 1
2744 DO i = l, 7 ! nq(1)
2745 ne(l, i) = ptable(zval)%e_conv(l - 1) - 2*nj*(i - l)
2746 ne(l, i) = max(ne(l, i), 0)
2747 ne(l, i) = min(ne(l, i), 2*nj)
2748 END DO
2749 END DO
2750 ALLOCATE (nq(ishell), lq(ishell), zet(ishell), sym(ishell))
2751 DO i = 1, ishell
2752 nq(i) = nshell(i)
2753 SELECT CASE (lnam(i))
2754 CASE ('S', 's')
2755 lq(i) = 0
2756 CASE ('P', 'p')
2757 lq(i) = 1
2758 CASE ('D', 'd')
2759 lq(i) = 2
2760 CASE ('F', 'f')
2761 lq(i) = 3
2762 CASE DEFAULT
2763 cpabort("Wrong l QN")
2764 END SELECT
2765 sym(i) = lnam(i)
2766 zet(i) = srules(zval, ne, nq(1), lq(1))
2767 END DO
2768 CALL allocate_sto_basis_set(sto_basis_set)
2769 CALL set_sto_basis_set(sto_basis_set, nshell=1, nq=nq, lq=lq, zet=zet, symbol=sym)
2770 CALL create_gto_from_sto_basis(sto_basis_set, pro_basis_set, 6)
2771 pro_basis_set%norm_type = 2
2772 CALL init_orb_basis_set(pro_basis_set)
2773 CALL deallocate_sto_basis_set(sto_basis_set)
2774
2775 END SUBROUTINE create_pro_basis
2776
2777! **************************************************************************************************
2778!> \brief Update the density matrix in AO basis with the active density contribution
2779!> \param active_space_env the active space environment
2780!> \param rho_ao the density matrix in AO basis
2781! **************************************************************************************************
2782 SUBROUTINE update_density_ao(active_space_env, rho_ao)
2783 TYPE(active_space_type), POINTER :: active_space_env
2784 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2785
2786 INTEGER :: ispin, nao, nmo, nspins
2787 TYPE(cp_fm_type) :: r, u
2788 TYPE(cp_fm_type), POINTER :: c_active, p_active_mo
2789 TYPE(dbcsr_type), POINTER :: p_inactive_ao
2790 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2791
2792 ! Transform the AS density matrix P_MO to the atomic orbital basis,
2793 ! this is simply C * P_MO * C^T
2794 nspins = active_space_env%nspins
2795 mos_active => active_space_env%mos_active
2796 DO ispin = 1, nspins
2797 ! size of p_inactive_ao is (nao x nao)
2798 p_inactive_ao => active_space_env%pmat_inactive(ispin)%matrix
2799
2800 ! copy p_inactive_ao to rho_ao
2801 CALL dbcsr_copy(rho_ao(ispin)%matrix, p_inactive_ao)
2802
2803 ! size of p_active_mo is (nmo x nmo)
2804 p_active_mo => active_space_env%p_active(ispin)
2805
2806 ! calculate R = p_mo
2807 CALL cp_fm_create(r, p_active_mo%matrix_struct)
2808 CALL cp_fm_to_fm(p_active_mo, r)
2809
2810 ! calculate U = C * p_mo
2811 CALL get_mo_set(mos_active(ispin), mo_coeff=c_active, nao=nao, nmo=nmo)
2812 CALL cp_fm_create(u, c_active%matrix_struct)
2813 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, c_active, r, 0.0_dp, u)
2814
2815 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(ispin)%matrix, &
2816 matrix_v=u, matrix_g=c_active, ncol=nmo, alpha=1.0_dp)
2817
2818 CALL cp_fm_release(r)
2819 CALL cp_fm_release(u)
2820 END DO
2821
2822 END SUBROUTINE update_density_ao
2823
2824! **************************************************************************************************
2825!> \brief Print each value on the master node
2826!> \param this object reference
2827!> \param i i-index
2828!> \param j j-index
2829!> \param k k-index
2830!> \param l l-index
2831!> \param val value of the integral at (i,j,k.l)
2832!> \return always true to dump all integrals
2833! **************************************************************************************************
2834 LOGICAL FUNCTION eri_fcidump_print_func(this, i, j, k, l, val) RESULT(cont)
2835 CLASS(eri_fcidump_print), INTENT(inout) :: this
2836 INTEGER, INTENT(in) :: i, j, k, l
2837 REAL(kind=dp), INTENT(in) :: val
2838
2839 ! write to the actual file only on the master
2840 IF (this%unit_nr > 0) THEN
2841 WRITE (this%unit_nr, "(ES23.16,4I4)") val, i + this%bra_start - 1, j + this%bra_start - 1, &
2842 & k + this%ket_start - 1, l + this%ket_start - 1
2843 END IF
2844
2845 cont = .true.
2846 END FUNCTION eri_fcidump_print_func
2847
2848! **************************************************************************************************
2849!> \brief checksum each value on the master node
2850!> \param this object reference
2851!> \param i i-index
2852!> \param j j-index
2853!> \param k k-index
2854!> \param l l-index
2855!> \param val value of the integral at (i,j,k.l)
2856!> \return always true to dump all integrals
2857! **************************************************************************************************
2858 LOGICAL FUNCTION eri_fcidump_checksum_func(this, i, j, k, l, val) RESULT(cont)
2859 CLASS(eri_fcidump_checksum), INTENT(inout) :: this
2860 INTEGER, INTENT(in) :: i, j, k, l
2861 REAL(kind=dp), INTENT(in) :: val
2862 mark_used(i)
2863 mark_used(j)
2864 mark_used(k)
2865 mark_used(l)
2866
2867 this%checksum = this%checksum + abs(val)
2868
2869 cont = .true.
2870 END FUNCTION eri_fcidump_checksum_func
2871
2872! **************************************************************************************************
2873!> \brief Update active space density matrix from a fortran array
2874!> \param p_act_mo density matrix in active space MO basis
2875!> \param active_space_env active space environment
2876!> \param ispin spin index
2877!> \author Vladimir Rybkin
2878! **************************************************************************************************
2879 SUBROUTINE update_active_density(p_act_mo, active_space_env, ispin)
2880 REAL(kind=dp), DIMENSION(:) :: p_act_mo
2881 TYPE(active_space_type), POINTER :: active_space_env
2882 INTEGER :: ispin
2883
2884 INTEGER :: i1, i2, m1, m2, nmo_active
2885 REAL(kind=dp) :: alpha, pij_new, pij_old
2886 TYPE(cp_fm_type), POINTER :: p_active
2887
2888 p_active => active_space_env%p_active(ispin)
2889 nmo_active = active_space_env%nmo_active
2890 alpha = active_space_env%alpha
2891
2892 DO i1 = 1, nmo_active
2893 m1 = active_space_env%active_orbitals(i1, ispin)
2894 DO i2 = 1, nmo_active
2895 m2 = active_space_env%active_orbitals(i2, ispin)
2896 CALL cp_fm_get_element(p_active, m1, m2, pij_old)
2897 pij_new = p_act_mo(i2 + (i1 - 1)*nmo_active)
2898 pij_new = alpha*pij_new + (1.0_dp - alpha)*pij_old
2899 CALL cp_fm_set_element(p_active, m1, m2, pij_new)
2900 END DO
2901 END DO
2902
2903 END SUBROUTINE update_active_density
2904
2905! **************************************************************************************************
2906!> \brief Compute and print the AS rdm and the natural orbitals occupation numbers
2907!> \param active_space_env active space environment
2908!> \param iw output unit
2909!> \author Stefano Battaglia
2910! **************************************************************************************************
2911 SUBROUTINE print_pmat_noon(active_space_env, iw)
2912 TYPE(active_space_type), POINTER :: active_space_env
2913 INTEGER :: iw
2914
2915 INTEGER :: i1, i2, ii, ispin, jm, m1, m2, &
2916 nmo_active, nspins
2917 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: noon, pmat
2918 TYPE(cp_fm_type), POINTER :: p_active
2919
2920 nspins = active_space_env%nspins
2921 nmo_active = active_space_env%nmo_active
2922
2923 ALLOCATE (noon(nmo_active, nspins))
2924 ALLOCATE (pmat(nmo_active, nmo_active))
2925
2926 DO ispin = 1, nspins
2927 p_active => active_space_env%p_active(ispin)
2928 noon(:, ispin) = 0.0_dp
2929 pmat = 0.0_dp
2930
2931 DO i1 = 1, nmo_active
2932 m1 = active_space_env%active_orbitals(i1, ispin)
2933 DO i2 = 1, nmo_active
2934 m2 = active_space_env%active_orbitals(i2, ispin)
2935 CALL cp_fm_get_element(p_active, m1, m2, pmat(i1, i2))
2936 END DO
2937 END DO
2938
2939 IF (iw > 0) THEN
2940 WRITE (iw, '(/,T3,A,I2,A)') "Active space density matrix for spin ", ispin
2941 DO i1 = 1, nmo_active
2942 DO ii = 1, nmo_active, 8
2943 jm = min(7, nmo_active - ii)
2944 WRITE (iw, '(T3,6(F9.4))') (pmat(i1, ii + i2), i2=0, jm)
2945 END DO
2946 END DO
2947 END IF
2948
2949 ! diagonalize the density matrix
2950 CALL diamat_all(pmat, noon(:, ispin))
2951
2952 IF (iw > 0) THEN
2953 WRITE (iw, '(/,T3,A,I2,A)') "Natural orbitals occupation numbers for spin ", ispin
2954 DO i1 = 1, nmo_active, 8
2955 jm = min(7, nmo_active - i1)
2956 ! noons are stored in ascending order, so reverse-print them
2957 WRITE (iw, '(T3,6(F9.4))') (noon(nmo_active - i1 - i2 + 1, ispin), i2=0, jm)
2958 END DO
2959 END IF
2960
2961 END DO
2962
2963 DEALLOCATE (noon)
2964 DEALLOCATE (pmat)
2965
2966 END SUBROUTINE print_pmat_noon
2967
2968! **************************************************************************************************
2969!> \brief ...
2970!> \param qs_env ...
2971!> \param active_space_env ...
2972!> \param as_input ...
2973! **************************************************************************************************
2974 SUBROUTINE rsdft_embedding(qs_env, active_space_env, as_input)
2975 TYPE(qs_environment_type), POINTER :: qs_env
2976 TYPE(active_space_type), POINTER :: active_space_env
2977 TYPE(section_vals_type), POINTER :: as_input
2978
2979 CHARACTER(len=*), PARAMETER :: routinen = 'rsdft_embedding'
2980 INTEGER :: handle
2981
2982#ifdef __NO_SOCKETS
2983 CALL timeset(routinen, handle)
2984 cpabort("CP2K was compiled with the __NO_SOCKETS option!")
2985 mark_used(qs_env)
2986 mark_used(active_space_env)
2987 mark_used(as_input)
2988#else
2989
2990 INTEGER :: iw, client_fd, socket_fd, iter, max_iter
2991 LOGICAL :: converged, do_scf_embedding, ionode
2992 REAL(kind=dp) :: delta_e, energy_corr, energy_new, &
2993 energy_old, energy_scf, eps_iter, t1, t2
2994 TYPE(cp_logger_type), POINTER :: logger
2995 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2996 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2997 TYPE(mp_para_env_type), POINTER :: para_env
2998 TYPE(qs_energy_type), POINTER :: energy
2999 TYPE(qs_ks_env_type), POINTER :: ks_env
3000 TYPE(qs_rho_type), POINTER :: rho
3001
3002 CALL timeset(routinen, handle)
3003
3004 t1 = m_walltime()
3005
3006 logger => cp_get_default_logger()
3007 iw = cp_logger_get_default_io_unit(logger)
3008
3009 CALL get_qs_env(qs_env, para_env=para_env)
3010 ionode = para_env%is_source()
3011
3012 ! get info from the input
3013 CALL section_vals_val_get(as_input, "SCF_EMBEDDING", l_val=do_scf_embedding)
3014 active_space_env%do_scf_embedding = do_scf_embedding
3015 CALL section_vals_val_get(as_input, "MAX_ITER", i_val=max_iter)
3016 IF (max_iter < 0) cpabort("Specify a non-negative number of max iterations.")
3017 CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
3018 IF (eps_iter < 0.0) cpabort("Specify a non-negative convergence threshold.")
3019
3020 ! create the socket and wait for the client to connect
3021 CALL initialize_socket(socket_fd, client_fd, as_input, ionode)
3022 CALL para_env%sync()
3023
3024 ! send two-electron integrals to the client
3025 CALL send_eri_to_client(client_fd, active_space_env, para_env)
3026
3027 ! get pointer to density in ao basis
3028 CALL get_qs_env(qs_env, rho=rho, energy=energy, ks_env=ks_env)
3029 CALL qs_rho_get(rho, rho_ao=rho_ao)
3030
3031 IF (iw > 0) THEN
3032 WRITE (unit=iw, fmt="(/,T2,A,/)") &
3033 "RANGE-SEPARATED DFT EMBEDDING SELF-CONSISTENT OPTIMIZATION"
3034
3035 WRITE (iw, '(T3,A,T68,I12)') "Max. iterations", max_iter
3036 WRITE (iw, '(T3,A,T68,E12.4)') "Conv. threshold", eps_iter
3037 WRITE (iw, '(T3,A,T66,F14.2)') "Density damping", active_space_env%alpha
3038
3039 WRITE (unit=iw, fmt="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
3040 "Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", repeat("-", 78)
3041 END IF
3042 ! CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
3043
3044 iter = 0
3045 converged = .false.
3046 ! store the scf energy
3047 energy_scf = active_space_env%energy_ref
3048 energy_new = energy_scf
3049 mos_active => active_space_env%mos_active
3050 ! CALL set_qs_env(qs_env, active_space=active_space_env)
3051
3052 ! start the self-consistent embedding loop
3053 DO WHILE (iter < max_iter)
3054 iter = iter + 1
3055
3056 ! send V_emb and E_ina to the active space solver and update
3057 ! the active space environment with the new active energy and density
3058 CALL send_fock_to_client(client_fd, active_space_env, para_env)
3059
3060 ! update energies
3061 energy_old = energy_new
3062 energy_new = active_space_env%energy_total
3063 energy_corr = energy_new - energy_scf
3064 delta_e = energy_new - energy_old
3065
3066 ! get timer
3067 t2 = t1
3068 t1 = m_walltime()
3069 ! print out progress
3070 IF ((iw > 0)) THEN
3071 WRITE (unit=iw, &
3072 fmt="(T3,I4,T11,A,T19,F6.1,T28,F18.10,T49,F18.10,T70,ES11.2)") &
3073 iter, 'P_Mix', t1 - t2, energy_corr, energy_new, delta_e
3074 CALL m_flush(iw)
3075 END IF
3076
3077 ! update total density in AO basis with the AS contribution
3078 CALL update_density_ao(active_space_env, rho_ao) ! rho_ao is updated
3079
3080 ! calculate F_ks in AO basis (which contains Vxc) with the new density
3081 CALL qs_rho_update_rho(rho, qs_env=qs_env) ! updates rho_r and rho_g using rho_ao
3082 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.) ! set flags about the change
3083 ! Re-evaluate the traces between the density matrix and the core Hamiltonians
3084 CALL evaluate_core_matrix_traces(qs_env)
3085 ! the ks matrix will be rebuilt so this is fine now
3086 ! CALL set_ks_env(qs_env%ks_env, potential_changed=.FALSE.)
3087 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., &
3088 just_energy=.false., &
3089 ext_xc_section=active_space_env%xc_section)
3090
3091 ! update the reference energy
3092 active_space_env%energy_ref = energy%total
3093
3094 ! transform KS/Fock, Vxc and Hcore from AO to MO basis
3095 CALL calculate_operators(mos_active, qs_env, active_space_env)
3096
3097 ! calculate the new inactive energy and embedding potential
3098 CALL subspace_fock_matrix(active_space_env)
3099
3100 ! check if it is a one-shot correction
3101 IF (.NOT. active_space_env%do_scf_embedding) THEN
3102 IF (iw > 0) THEN
3103 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3104 "*** one-shot embedding correction finished ***"
3105 END IF
3106 converged = .true.
3107 EXIT
3108 ! check for convergence
3109 ELSEIF (abs(delta_e) <= eps_iter) THEN
3110 IF (iw > 0) THEN
3111 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3112 "*** rs-DFT embedding run converged in ", iter, " iteration(s) ***"
3113 END IF
3114 converged = .true.
3115 EXIT
3116 END IF
3117 END DO
3118
3119 IF (.NOT. converged) THEN
3120 IF (iw > 0) THEN
3121 WRITE (unit=iw, fmt="(/,T3,A,I5,A)") &
3122 "*** rs-DFT embedding did not converged after ", iter, " iteration(s) ***"
3123 END IF
3124 END IF
3125
3126 ! update qs total energy to the final rs-DFT energy
3127 energy%total = active_space_env%energy_total
3128
3129 ! print final energy contributions
3130 IF (iw > 0) THEN
3131 WRITE (unit=iw, fmt="(/,T3,A)") &
3132 "Final energy contributions:"
3133 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3134 "Inactive energy:", active_space_env%energy_inactive
3135 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3136 "Active energy:", active_space_env%energy_active
3137 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3138 "Correlation energy:", energy_corr
3139 WRITE (unit=iw, fmt="(T6,A,T56,F20.10)") &
3140 "Total rs-DFT energy:", active_space_env%energy_total
3141 END IF
3142
3143 ! print the AS rdm and the natural orbital occupation numbers
3144 CALL print_pmat_noon(active_space_env, iw)
3145
3146 CALL finalize_socket(socket_fd, client_fd, as_input, ionode)
3147 CALL para_env%sync()
3148#endif
3149
3150 CALL timestop(handle)
3151
3152 END SUBROUTINE rsdft_embedding
3153
3154#ifndef __NO_SOCKETS
3155! **************************************************************************************************
3156!> \brief Creates the socket, spawns the client and connects to it
3157!> \param socket_fd the socket file descriptor
3158!> \param client_fd the client file descriptor
3159!> \param as_input active space inpute section
3160!> \param ionode logical flag indicating if the process is the master
3161! **************************************************************************************************
3162 SUBROUTINE initialize_socket(socket_fd, client_fd, as_input, ionode)
3163 INTEGER, INTENT(OUT) :: socket_fd, client_fd
3164 TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3165 LOGICAL, INTENT(IN) :: ionode
3166
3167 CHARACTER(len=*), PARAMETER :: routinen = 'initialize_socket'
3168 INTEGER, PARAMETER :: backlog = 10
3169
3170 CHARACTER(len=default_path_length) :: hostname
3171 INTEGER :: handle, iw, port, protocol
3172 LOGICAL :: inet
3173 TYPE(cp_logger_type), POINTER :: logger
3174
3175 CALL timeset(routinen, handle)
3176
3177 logger => cp_get_default_logger()
3178 iw = cp_logger_get_default_io_unit(logger)
3179
3180 ! protocol == 0 for UNIX, protocol > 0 for INET
3181 CALL section_vals_val_get(as_input, "SOCKET%INET", l_val=inet)
3182 IF (inet) THEN
3183 protocol = 1
3184 ELSE
3185 protocol = 0
3186 END IF
3187 CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3188 CALL section_vals_val_get(as_input, "SOCKET%PORT", i_val=port)
3189
3190 IF (ionode) THEN
3191 CALL open_bind_socket(socket_fd, protocol, port, trim(hostname)//c_null_char)
3192 WRITE (iw, '(/,T2,A,A)') "@SERVER: Created socket with address ", trim(hostname)
3193 CALL listen_socket(socket_fd, backlog)
3194
3195 ! wait until a connetion request arrives
3196 WRITE (iw, '(T2,A)') "@SERVER: Waiting for requests..."
3197 CALL accept_socket(socket_fd, client_fd)
3198 WRITE (iw, '(T2,A,I2)') "@SERVER: Accepted socket with fd ", client_fd
3199 END IF
3200
3201 CALL timestop(handle)
3202
3203 END SUBROUTINE initialize_socket
3204
3205! **************************************************************************************************
3206!> \brief Closes the connection to the socket and deletes the file
3207!> \param socket_fd the socket file descriptor
3208!> \param client_fd the client file descriptor
3209!> \param as_input active space inpute section
3210!> \param ionode logical flag indicating if the process is the master
3211! **************************************************************************************************
3212 SUBROUTINE finalize_socket(socket_fd, client_fd, as_input, ionode)
3213 INTEGER, INTENT(IN) :: socket_fd, client_fd
3214 TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
3215 LOGICAL, INTENT(IN) :: ionode
3216
3217 CHARACTER(len=*), PARAMETER :: routinen = 'finalize_socket'
3218 INTEGER, PARAMETER :: header_len = 12
3219
3220 CHARACTER(len=default_path_length) :: hostname
3221 INTEGER :: handle
3222
3223 CALL timeset(routinen, handle)
3224
3225 CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
3226
3227 IF (ionode) THEN
3228 ! signal the client to quit
3229 CALL writebuffer(client_fd, "QUIT ", header_len)
3230 ! close the connection
3231 CALL close_socket(client_fd)
3232 CALL close_socket(socket_fd)
3233
3234 ! delete the socket file
3235 IF (file_exists(trim(hostname))) THEN
3236 CALL remove_socket_file(trim(hostname)//c_null_char)
3237 END IF
3238 END IF
3239
3240 CALL timestop(handle)
3241
3242 END SUBROUTINE finalize_socket
3243
3244! **************************************************************************************************
3245!> \brief Sends the two-electron integrals to the client vie the socket
3246!> \param client_fd the client file descriptor
3247!> \param active_space_env active space environment
3248!> \param para_env parallel environment
3249! **************************************************************************************************
3250 SUBROUTINE send_eri_to_client(client_fd, active_space_env, para_env)
3251 INTEGER, INTENT(IN) :: client_fd
3252 TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3253 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3254
3255 CHARACTER(len=*), PARAMETER :: routinen = 'send_eri_to_client'
3256 INTEGER, PARAMETER :: header_len = 12
3257
3258 CHARACTER(len=default_string_length) :: header
3259 INTEGER :: handle, iw
3260 LOGICAL :: ionode
3261 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eri_aa, eri_ab, eri_bb, s_ab
3262 TYPE(cp_logger_type), POINTER :: logger
3263
3264 CALL timeset(routinen, handle)
3265
3266 logger => cp_get_default_logger()
3267 iw = cp_logger_get_default_io_unit(logger)
3268 ionode = para_env%is_source()
3269
3270 ALLOCATE (eri_aa(active_space_env%nmo_active**4))
3271 CALL eri_to_array(active_space_env%eri, eri_aa, active_space_env%active_orbitals, 1, 1)
3272 IF (active_space_env%nspins == 2) THEN
3273 ALLOCATE (eri_ab(active_space_env%nmo_active**4))
3274 CALL eri_to_array(active_space_env%eri, eri_ab, active_space_env%active_orbitals, 1, 2)
3275 ALLOCATE (eri_bb(active_space_env%nmo_active**4))
3276 CALL eri_to_array(active_space_env%eri, eri_bb, active_space_env%active_orbitals, 2, 2)
3277 ! get the overlap_ab matrix into Fortran array
3278 ALLOCATE (s_ab(active_space_env%nmo_active**2))
3279 associate(act_indices_a => active_space_env%active_orbitals(:, 1), &
3280 act_indices_b => active_space_env%active_orbitals(:, 2))
3281 CALL subspace_matrix_to_array(active_space_env%sab_sub(1), s_ab, act_indices_a, act_indices_b)
3282 END associate
3283 END IF
3284
3285 ! ask the status of the client
3286 IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3287 DO
3288 header = ""
3289 CALL para_env%sync()
3290 IF (ionode) THEN
3291 ! IF (iw > 0) WRITE(iw, *) "@SERVER: Waiting for messages..."
3292 CALL readbuffer(client_fd, header, header_len)
3293 END IF
3294 CALL para_env%bcast(header, para_env%source)
3295
3296 ! IF (iw > 0) WRITE(iw, *) "@SERVER: Message from client: ", TRIM(header)
3297
3298 IF (trim(header) == "READY") THEN
3299 ! if the client is ready, send the data
3300 CALL para_env%sync()
3301 IF (ionode) THEN
3302 CALL writebuffer(client_fd, "TWOBODY ", header_len)
3303 CALL writebuffer(client_fd, active_space_env%nspins)
3304 CALL writebuffer(client_fd, active_space_env%nmo_active)
3305 CALL writebuffer(client_fd, active_space_env%nelec_active)
3306 CALL writebuffer(client_fd, active_space_env%multiplicity)
3307 ! send the alpha component
3308 CALL writebuffer(client_fd, eri_aa, SIZE(eri_aa))
3309 ! send the beta part for unrestricted calculations
3310 IF (active_space_env%nspins == 2) THEN
3311 CALL writebuffer(client_fd, eri_ab, SIZE(eri_ab))
3312 CALL writebuffer(client_fd, eri_bb, SIZE(eri_bb))
3313 CALL writebuffer(client_fd, s_ab, SIZE(s_ab))
3314 END IF
3315 END IF
3316 ELSE IF (trim(header) == "RECEIVED") THEN
3317 EXIT
3318 END IF
3319 END DO
3320
3321 DEALLOCATE (eri_aa)
3322 IF (active_space_env%nspins == 2) THEN
3323 DEALLOCATE (eri_ab)
3324 DEALLOCATE (eri_bb)
3325 DEALLOCATE (s_ab)
3326 END IF
3327
3328 CALL para_env%sync()
3329
3330 CALL timestop(handle)
3331
3332 END SUBROUTINE send_eri_to_client
3333
3334! **************************************************************************************************
3335!> \brief Sends the one-electron embedding potential and the inactive energy to the client
3336!> \param client_fd the client file descriptor
3337!> \param active_space_env active space environment
3338!> \param para_env parallel environment
3339! **************************************************************************************************
3340 SUBROUTINE send_fock_to_client(client_fd, active_space_env, para_env)
3341 INTEGER, INTENT(IN) :: client_fd
3342 TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3343 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3344
3345 CHARACTER(len=*), PARAMETER :: routinen = 'send_fock_to_client'
3346 INTEGER, PARAMETER :: header_len = 12
3347
3348 CHARACTER(len=default_string_length) :: header
3349 INTEGER :: handle, iw
3350 LOGICAL :: debug, ionode
3351 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fock_a, fock_b, p_act_mo_a, p_act_mo_b
3352 TYPE(cp_logger_type), POINTER :: logger
3353
3354 CALL timeset(routinen, handle)
3355
3356 ! Set to .TRUE. to activate debug output
3357 debug = .false.
3358
3359 logger => cp_get_default_logger()
3360 iw = cp_logger_get_default_io_unit(logger)
3361 ionode = para_env%is_source()
3362
3363 ALLOCATE (p_act_mo_a(active_space_env%nmo_active**2))
3364 ALLOCATE (fock_a(active_space_env%nmo_active**2))
3365 IF (active_space_env%nspins == 2) THEN
3366 ALLOCATE (p_act_mo_b(active_space_env%nmo_active**2))
3367 ALLOCATE (fock_b(active_space_env%nmo_active**2))
3368 END IF
3369
3370 ! get the fock matrix into Fortran arrays
3371 associate(act_indices => active_space_env%active_orbitals(:, 1))
3372 CALL subspace_matrix_to_array(active_space_env%fock_sub(1), fock_a, act_indices, act_indices)
3373 END associate
3374
3375 IF (active_space_env%nspins == 2) THEN
3376 associate(act_indices => active_space_env%active_orbitals(:, 2))
3377 CALL subspace_matrix_to_array(active_space_env%fock_sub(2), fock_b, act_indices, act_indices)
3378 END associate
3379 END IF
3380
3381 ! ask the status of the client
3382 IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3383 DO
3384 header = ""
3385
3386 CALL para_env%sync()
3387 IF (ionode) THEN
3388 IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Waiting for messages..."
3389 CALL readbuffer(client_fd, header, header_len)
3390 END IF
3391 CALL para_env%bcast(header, para_env%source)
3392
3393 IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Message from client: ", trim(header)
3394
3395 IF (trim(header) == "READY") THEN
3396 ! if the client is ready, send the data
3397 CALL para_env%sync()
3398 IF (ionode) THEN
3399 CALL writebuffer(client_fd, "ONEBODY ", header_len)
3400 CALL writebuffer(client_fd, active_space_env%energy_inactive)
3401 ! send the alpha component
3402 CALL writebuffer(client_fd, fock_a, SIZE(fock_a))
3403 ! send the beta part for unrestricted calculations
3404 IF (active_space_env%nspins == 2) THEN
3405 CALL writebuffer(client_fd, fock_b, SIZE(fock_b))
3406 END IF
3407 END IF
3408
3409 ELSE IF (trim(header) == "HAVEDATA") THEN
3410 ! qiskit has data to transfer, let them know we want it and wait for it
3411 CALL para_env%sync()
3412 IF (ionode) THEN
3413 IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Qiskit has data to transfer"
3414 CALL writebuffer(client_fd, "GETDENSITY ", header_len)
3415
3416 ! read the active energy and density
3417 CALL readbuffer(client_fd, active_space_env%energy_active)
3418 CALL readbuffer(client_fd, p_act_mo_a, SIZE(p_act_mo_a))
3419 IF (active_space_env%nspins == 2) THEN
3420 CALL readbuffer(client_fd, p_act_mo_b, SIZE(p_act_mo_b))
3421 END IF
3422 END IF
3423
3424 ! broadcast the data to all processors
3425 CALL para_env%bcast(active_space_env%energy_active, para_env%source)
3426 CALL para_env%bcast(p_act_mo_a, para_env%source)
3427 IF (active_space_env%nspins == 2) THEN
3428 CALL para_env%bcast(p_act_mo_b, para_env%source)
3429 END IF
3430
3431 ! update total and reference energies in active space enviornment
3432 active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3433
3434 ! update the active density matrix in the active space environment
3435 CALL update_active_density(p_act_mo_a, active_space_env, 1)
3436 IF (active_space_env%nspins == 2) THEN
3437 CALL update_active_density(p_act_mo_b, active_space_env, 2)
3438 END IF
3439
3440 ! the non-iterative part is done, we can continue
3441 EXIT
3442 END IF
3443
3444 END DO
3445
3446 DEALLOCATE (p_act_mo_a)
3447 DEALLOCATE (fock_a)
3448 IF (active_space_env%nspins == 2) THEN
3449 DEALLOCATE (p_act_mo_b)
3450 DEALLOCATE (fock_b)
3451 END IF
3452
3453 CALL para_env%sync()
3454
3455 CALL timestop(handle)
3456
3457 END SUBROUTINE send_fock_to_client
3458#endif
3459
3460END 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:768
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:440
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:118
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:1937
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:595
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1910
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:1248
input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition input_constants.F:1141
input_constants::no_solver
integer, parameter, public no_solver
Definition input_constants.F:1141
input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition input_constants.F:1242
input_constants::mao_projection
integer, parameter, public mao_projection
Definition input_constants.F:1242
input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition input_constants.F:1246
input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition input_constants.F:1242
input_constants::manual_selection
integer, parameter, public manual_selection
Definition input_constants.F:1242
input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition input_constants.F:1248
input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition input_constants.F:1246
input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition input_constants.F:1248
input_constants::eri_poisson_mt
integer, parameter, public eri_poisson_mt
Definition input_constants.F:1256
input_constants::eri_poisson_analytic
integer, parameter, public eri_poisson_analytic
Definition input_constants.F:1256
input_constants::eri_operator_trunc
integer, parameter, public eri_operator_trunc
Definition input_constants.F:1248
input_constants::eri_poisson_periodic
integer, parameter, public eri_poisson_periodic
Definition input_constants.F:1256
input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition input_constants.F:1248
input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition input_constants.F:1248
input_constants::eri_operator_lr_trunc
integer, parameter, public eri_operator_lr_trunc
Definition input_constants.F:1248
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:1991
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:202
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:213
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:267
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:245
qs_active_space_types::get_irange_csr
integer function, dimension(2), public get_irange_csr(nindex, mp_group)
calculates index range for processor in group mp_group
Definition qs_active_space_types.F:294
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:147
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:86
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:46
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, 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:528
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:1103
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)
Calculates the traces of the core matrices and the density matrix.
Definition qs_ks_methods.F:1170
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:1100
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::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, 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, 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:578
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:937
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)
...
Definition task_list_methods.F:118
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:628
cp_control_types::qs_control_type
Definition cp_control_types.F:396
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:729
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:85
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:80
qs_active_space_types::eri_type
Definition qs_active_space_types.F:57
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:124
task_list_types::task_list_type
Definition task_list_types.F:58