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