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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 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Determine active space Hamiltonian
10 !> \par History
11 !> 04.2016 created [JGH]
12 !> \author JGH
13 ! **************************************************************************************************
14 MODULE qs_active_space_methods
15  USE atomic_kind_types, ONLY: atomic_kind_type
16  USE basis_set_types, ONLY: allocate_sto_basis_set, &
17  create_gto_from_sto_basis, &
18  deallocate_sto_basis_set, &
19  gto_basis_set_type, &
20  init_orb_basis_set, &
21  set_sto_basis_set, &
22  srules, &
23  sto_basis_set_type
24  USE cell_types, ONLY: cell_type
25  USE cp_blacs_env, ONLY: cp_blacs_env_type, cp_blacs_env_create, cp_blacs_env_release, blacs_grid_square
26  USE cp_control_types, ONLY: dft_control_type, qs_control_type
27  USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t, &
28  cp_dbcsr_sm_fm_multiply, &
29  dbcsr_allocate_matrix_set, &
30  cp_dbcsr_m_by_n_from_template, copy_dbcsr_to_fm
31  USE cp_files, ONLY: close_file, &
32  file_exists, &
33  open_file
34  USE cp_fm_struct, ONLY: cp_fm_struct_create, &
35  cp_fm_struct_release, &
36  cp_fm_struct_type
37  USE cp_fm_types, ONLY: &
38  cp_fm_create, cp_fm_get_element, cp_fm_get_info, cp_fm_init_random, cp_fm_release, &
39  cp_fm_set_all, cp_fm_set_element, cp_fm_to_fm, cp_fm_type
40  USE cp_log_handling, ONLY: cp_get_default_logger, &
41  cp_logger_get_default_io_unit, &
42  cp_logger_type
43  USE cp_output_handling, ONLY: &
44  cp_p_file, cp_print_key_finished_output, cp_print_key_should_output, cp_print_key_unit_nr, &
45  debug_print_level, high_print_level, low_print_level, medium_print_level, &
46  silent_print_level
47  USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
48  USE dbcsr_api, ONLY: &
49  dbcsr_copy, dbcsr_csr_create, dbcsr_csr_type, dbcsr_p_type, dbcsr_type, dbcsr_release, &
50  dbcsr_type_no_symmetry, dbcsr_create, dbcsr_set, dbcsr_multiply, dbcsr_iterator_next_block, &
51  dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_blocks_left, &
52  dbcsr_iterator_type, dbcsr_type_symmetric, dbcsr_get_occupation, dbcsr_get_info
53  USE group_dist_types, ONLY: get_group_dist, release_group_dist, group_dist_d1_type
54  USE input_constants, ONLY: &
55  casci_canonical, dmft_model, eri_method_full_gpw, eri_method_gpw_ht, eri_operator_coulomb, &
56  eri_operator_trunc, eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_yukawa, hf_model, &
57  manual_selection, mao_projection, no_solver, qiskit_solver, rsdft_model, wannier_projection
58  USE input_section_types, ONLY: section_vals_get, &
59  section_vals_get_subs_vals, &
60  section_vals_type, &
61  section_vals_val_get
62  USE iso_c_binding, ONLY: c_null_char
63  USE kinds, ONLY: default_path_length, &
64  default_string_length, &
65  dp, &
66  int_8
67  USE machine, ONLY: m_walltime
68  USE mathconstants, ONLY: fourpi
69  USE memory_utilities, ONLY: reallocate
70  USE message_passing, ONLY: mp_comm_type, &
71  mp_para_env_type, &
72  mp_para_env_release
73  USE mp2_gpw, ONLY: create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
74  USE parallel_gemm_api, ONLY: parallel_gemm
75  USE particle_list_types, ONLY: particle_list_type
76  USE particle_types, ONLY: particle_type
77  USE periodic_table, ONLY: ptable
78  USE preconditioner_types, ONLY: preconditioner_type
79  USE pw_env_methods, ONLY: pw_env_create, &
80  pw_env_rebuild
81  USE pw_env_types, ONLY: pw_env_get, &
82  pw_env_release, &
83  pw_env_type
84  USE pw_methods, ONLY: pw_integrate_function, &
85  pw_multiply, &
86  pw_multiply_with, &
87  pw_transfer, &
88  pw_zero, pw_integral_ab, pw_scale
89  USE pw_poisson_methods, ONLY: pw_poisson_rebuild, &
90  pw_poisson_solve
91  USE pw_poisson_types, ONLY: analytic0d, &
92  periodic3d, &
93  greens_fn_type, &
94  pw_poisson_analytic, &
95  pw_poisson_periodic, &
96  pw_poisson_type
97  USE pw_pool_types, ONLY: &
98  pw_pool_type
99  USE pw_types, ONLY: &
100  pw_c1d_gs_type, &
101  pw_r3d_rs_type
102  USE qcschema, ONLY: qcschema_env_create, &
103  qcschema_env_release, &
104  qcschema_to_hdf5, &
105  qcschema_type
106  USE qs_active_space_types, ONLY: active_space_type, &
107  create_active_space_type, &
108  csr_idx_from_combined, &
109  csr_idx_to_combined, &
110  eri_type, &
111  eri_type_eri_element_func, &
112  get_irange_csr
113  USE qs_active_space_utils, ONLY: eri_to_array, &
114  subspace_matrix_to_array
115  USE qs_collocate_density, ONLY: calculate_wavefunction
116  USE qs_density_matrices, ONLY: calculate_density_matrix
117  USE qs_energy_types, ONLY: qs_energy_type
118  USE qs_environment_types, ONLY: get_qs_env, &
119  qs_environment_type, &
120  set_qs_env
121  USE qs_integrate_potential, ONLY: integrate_v_rspace
122  USE qs_kind_types, ONLY: qs_kind_type
123  USE qs_ks_methods, ONLY: qs_ks_update_qs_env
124  USE qs_ks_types, ONLY: qs_ks_did_change, &
125  qs_ks_env_type
126  USE qs_mo_io, ONLY: write_mo_set_to_output_unit
127  USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
128  USE qs_mo_types, ONLY: allocate_mo_set, &
129  get_mo_set, &
130  init_mo_set, &
131  mo_set_type
132  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type, release_neighbor_list_sets
133  USE qs_ot_eigensolver, ONLY: ot_eigensolver
134  USE qs_rho_methods, ONLY: qs_rho_update_rho
135  USE qs_rho_types, ONLY: qs_rho_get, &
136  qs_rho_type
137  USE qs_subsys_types, ONLY: qs_subsys_get, &
138  qs_subsys_type
139  USE scf_control_types, ONLY: scf_control_type
140 #ifndef __NO_SOCKETS
141  USE sockets_interface, ONLY: accept_socket, &
142  close_socket, &
143  listen_socket, &
144  open_bind_socket, &
145  readbuffer, &
146  remove_socket_file, &
147  writebuffer
148 #endif
149  USE task_list_methods, ONLY: generate_qs_task_list
150  USE task_list_types, ONLY: allocate_task_list, &
151  deallocate_task_list, &
152  task_list_type
153  USE util, ONLY: get_limit
154 #include "./base/base_uses.f90"
155 
156  IMPLICIT NONE
157  PRIVATE
158 
159  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_active_space_methods'
160 
161  PUBLIC :: active_space_main
162 
163  TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_print
164  INTEGER :: unit_nr, bra_start, ket_start
165  CONTAINS
166  PROCEDURE :: func => eri_fcidump_print_func
167  END TYPE
168 
169  TYPE, EXTENDS(eri_type_eri_element_func) :: eri_fcidump_checksum
170  INTEGER :: bra_start = 0, ket_start = 0
171  REAL(KIND=dp) :: checksum = 0.0_dp
172  CONTAINS
173  PROCEDURE, PASS :: set => eri_fcidump_set
174  PROCEDURE :: func => eri_fcidump_checksum_func
175  END TYPE eri_fcidump_checksum
176 
177 CONTAINS
178 
179 ! **************************************************************************************************
180 !> \brief Sets the starting indices of the bra and ket.
181 !> \param this object reference
182 !> \param bra_start starting index of the bra
183 !> \param ket_start starting index of the ket
184 ! **************************************************************************************************
185  SUBROUTINE eri_fcidump_set(this, bra_start, ket_start)
186  CLASS(eri_fcidump_checksum) :: this
187  INTEGER, INTENT(IN) :: bra_start, ket_start
188  this%bra_start = bra_start
189  this%ket_start = ket_start
190  END SUBROUTINE eri_fcidump_set
191 
192 ! **************************************************************************************************
193 !> \brief Main method for determining the active space Hamiltonian
194 !> \param qs_env ...
195 ! **************************************************************************************************
196  SUBROUTINE active_space_main(qs_env)
197  TYPE(qs_environment_type), POINTER :: qs_env
198 
199  CHARACTER(len=*), PARAMETER :: routinen = 'active_space_main'
200 
201  CHARACTER(len=10) :: cshell, lnam(5)
202  CHARACTER(len=default_path_length) :: qcschema_filename
203  INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
204  ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
205  nelec_active, nelec_inactive, nelec_total, nmo, nmo_active, nmo_available, nmo_inactive, &
206  nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
207  INTEGER, DIMENSION(5) :: nshell
208  INTEGER, DIMENSION(:), POINTER :: invals
209  LOGICAL :: do_kpoints, ex_operator, ex_perd, &
210  explicit, isolated, stop_after_print, &
211  store_wfn
212  REAL(kind=dp) :: eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, eri_op_param, &
213  eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
214  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
215  REAL(kind=dp), DIMENSION(:), POINTER :: evals_virtual
216  TYPE(active_space_type), POINTER :: active_space_env
217  TYPE(cell_type), POINTER :: cell
218  TYPE(cp_blacs_env_type), POINTER :: context
219  TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
220  TYPE(cp_fm_type) :: fm_dummy, mo_virtual
221  TYPE(cp_fm_type), POINTER :: fm_target_active, fm_target_inactive, &
222  fmat, mo_coeff, mo_ref, mo_target
223  TYPE(cp_logger_type), POINTER :: logger
224  TYPE(dbcsr_csr_type), POINTER :: eri_mat
225  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, rho_ao, s_matrix
226  TYPE(dbcsr_type), POINTER :: denmat
227  TYPE(dft_control_type), POINTER :: dft_control
228  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
229  TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
230  TYPE(mp_para_env_type), POINTER :: para_env
231  TYPE(preconditioner_type), POINTER :: local_preconditioner
232  TYPE(qcschema_type) :: qcschema_env
233  TYPE(qs_energy_type), POINTER :: energy
234  TYPE(qs_rho_type), POINTER :: rho
235  TYPE(scf_control_type), POINTER :: scf_control
236  TYPE(section_vals_type), POINTER :: as_input, input, loc_print, loc_section, &
237  print_orb
238 
239  !--------------------------------------------------------------------------------------------!
240 
241  CALL get_qs_env(qs_env, input=input)
242  as_input => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE")
243  CALL section_vals_get(as_input, explicit=explicit)
244  IF (.NOT. explicit) RETURN
245  CALL timeset(routinen, handle)
246 
247  logger => cp_get_default_logger()
248  iw = cp_logger_get_default_io_unit(logger)
249 
250  IF (iw > 0) THEN
251  WRITE (iw, '(/,T2,A)') &
252  '!-----------------------------------------------------------------------------!'
253  WRITE (iw, '(T26,A)') "Generate Active Space Hamiltonian"
254  WRITE (iw, '(T27,A)') "Interface to CAS-CI and DMRG-CI"
255  WRITE (iw, '(T2,A)') &
256  '!-----------------------------------------------------------------------------!'
257  END IF
258 
259  ! k-points?
260  CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
261  IF (do_kpoints) THEN
262  CALL cp_abort(__location__, "K-points not allowd for Active Space Interface")
263  END IF
264 
265  NULLIFY (active_space_env)
266  CALL create_active_space_type(active_space_env)
267  active_space_env%energy_total = 0.0_dp
268  active_space_env%energy_ref = 0.0_dp
269  active_space_env%energy_inactive = 0.0_dp
270  active_space_env%energy_active = 0.0_dp
271 
272  ! input options
273 
274  ! figure out what needs to be printed/stored
275  IF (btest(cp_print_key_should_output(logger%iter_info, as_input, "FCIDUMP"), cp_p_file)) THEN
276  active_space_env%fcidump = .true.
277  END IF
278 
279  CALL section_vals_val_get(as_input, "QCSCHEMA", c_val=qcschema_filename, explicit=explicit)
280  IF (explicit) THEN
281  active_space_env%qcschema = .true.
282  active_space_env%qcschema_filename = qcschema_filename
283  END IF
284 
285  ! model
286  CALL section_vals_val_get(as_input, "MODEL", i_val=active_space_env%model)
287  IF (iw > 0) THEN
288  SELECT CASE (active_space_env%model)
289  CASE (hf_model)
290  WRITE (iw, '(T3,A)') "Hartree-Fock model for interaction Hamiltonian"
291  CASE (rsdft_model)
292  WRITE (iw, '(T3,A)') "Range-separated DFT model for interaction Hamiltonian"
293  CASE (dmft_model)
294  WRITE (iw, '(T3,A)') "DMFT model for interaction Hamiltonian"
295  CASE DEFAULT
296  cpabort("Unknown Model")
297  END SELECT
298  END IF
299 
300  ! isolated (molecular) system?
301  CALL section_vals_val_get(as_input, "ISOLATED_SYSTEM", l_val=isolated)
302  active_space_env%molecule = isolated
303  IF (iw > 0) THEN
304  IF (active_space_env%molecule) THEN
305  WRITE (iw, '(T3,A)') "System is treated without periodicity"
306  END IF
307  END IF
308 
309  CALL section_vals_val_get(as_input, "ACTIVE_ELECTRONS", i_val=nelec_active)
310  ! actually nelec_spin tells me the number of electrons per spin channel from qs_env
311  ! CALL get_qs_env(qs_env, nelectron_total=nelec_total, nelectron_spin=nelec_spin)
312  CALL get_qs_env(qs_env, nelectron_total=nelec_total)
313 
314  IF (nelec_active <= 0) cpabort("Specify a positive number of active electrons.")
315  IF (nelec_active > nelec_total) cpabort("More active electrons than total electrons.")
316 
317  nelec_inactive = nelec_total - nelec_active
318  IF (mod(nelec_inactive, 2) /= 0) THEN
319  cpabort("The remaining number of inactive electrons has to be even.")
320  END IF
321 
322  CALL get_qs_env(qs_env, dft_control=dft_control)
323  nspins = dft_control%nspins
324  IF (iw > 0) THEN
325  WRITE (iw, '(T3,A,T70,I10)') "Total number of electrons", nelec_total
326  WRITE (iw, '(T3,A,T70,I10)') "Number of inactive electrons", nelec_inactive
327  WRITE (iw, '(T3,A,T70,I10)') "Number of active electrons", nelec_active
328  END IF
329 
330  active_space_env%nelec_active = nelec_active
331  active_space_env%nelec_inactive = nelec_inactive
332  active_space_env%nelec_total = nelec_total
333  active_space_env%nspins = nspins
334  active_space_env%multiplicity = dft_control%multiplicity
335 
336  ! define the active/inactive space orbitals
337  CALL section_vals_val_get(as_input, "ACTIVE_ORBITALS", explicit=explicit, i_val=nmo_active)
338  IF (.NOT. explicit) THEN
339  CALL cp_abort(__location__, "Number of Active Orbitals has to be specified.")
340  END IF
341  active_space_env%nmo_active = nmo_active
342  ! this is safe because nelec_inactive is always even
343  nmo_inactive = nelec_inactive/2
344  active_space_env%nmo_inactive = nmo_inactive
345 
346  CALL section_vals_val_get(as_input, "ORBITAL_SELECTION", i_val=mselect)
347  IF (iw > 0) THEN
348  SELECT CASE (mselect)
349  CASE DEFAULT
350  cpabort("Unknown orbital selection method")
351  CASE (casci_canonical)
352  WRITE (iw, '(/,T3,A)') &
353  "Active space orbitals selected using energy ordered canonical orbitals"
354  CASE (wannier_projection)
355  WRITE (iw, '(/,T3,A)') &
356  "Active space orbitals selected using projected Wannier orbitals"
357  CASE (mao_projection)
358  WRITE (iw, '(/,T3,A)') &
359  "Active space orbitals selected using modified atomic orbitals (MAO)"
360  CASE (manual_selection)
361  WRITE (iw, '(/,T3,A)') &
362  "Active space orbitals selected manually"
363  END SELECT
364 
365  WRITE (iw, '(T3,A,T70,I10)') "Number of inactive orbitals", nmo_inactive
366  WRITE (iw, '(T3,A,T70,I10)') "Number of active orbitals", nmo_active
367  END IF
368 
369  ! get projection spaces
370  CALL section_vals_val_get(as_input, "SUBSPACE_ATOM", i_val=iatom, explicit=explicit)
371  IF (explicit) THEN
372  CALL get_qs_env(qs_env, natom=natom)
373  IF (iatom <= 0 .OR. iatom > natom) THEN
374  IF (iw > 0) THEN
375  WRITE (iw, '(/,T3,A,I3)') "ERROR: SUBSPACE_ATOM number is not valid", iatom
376  END IF
377  cpabort("Select a valid SUBSPACE_ATOM")
378  END IF
379  END IF
380  CALL section_vals_val_get(as_input, "SUBSPACE_SHELL", c_val=cshell, explicit=explicit)
381  nshell = 0
382  lnam = ""
383  IF (explicit) THEN
384  cshell = adjustl(cshell)
385  n1 = 1
386  DO i = 1, 5
387  ishell = i
388  IF (cshell(n1:n1) == " ") THEN
389  ishell = ishell - 1
390  EXIT
391  END IF
392  READ (cshell(n1:), "(I1,A1)") nshell(i), lnam(i)
393  n1 = n1 + 2
394  END DO
395  END IF
396 
397  ! generate orbitals
398  SELECT CASE (mselect)
399  CASE DEFAULT
400  cpabort("Unknown orbital selection method")
401  CASE (casci_canonical)
402  CALL get_qs_env(qs_env, mos=mos)
403 
404  ! total number of occupied orbitals, i.e. inactive plus active MOs
405  nmo_occ = nmo_inactive + nmo_active
406 
407  ! set inactive orbital indices, these are trivially 1...nmo_inactive
408  ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
409  DO ispin = 1, nspins
410  DO i = 1, nmo_inactive
411  active_space_env%inactive_orbitals(i, ispin) = i
412  END DO
413  END DO
414 
415  ! set active orbital indices, these are shifted by nmo_inactive
416  ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
417  DO ispin = 1, nspins
418  DO i = 1, nmo_active
419  active_space_env%active_orbitals(i, ispin) = nmo_inactive + i
420  END DO
421  END DO
422 
423  ! allocate and initialize inactive and active mo coefficients.
424  ! These are stored in a data structure for the full occupied space:
425  ! for inactive mos, the active subset is set to zero, vice versa for the active mos
426  ! TODO: allocate data structures only for the eaxct number MOs
427  maxocc = 2.0_dp
428  IF (nspins > 1) maxocc = 1.0_dp
429  ALLOCATE (active_space_env%mos_active(nspins))
430  ALLOCATE (active_space_env%mos_inactive(nspins))
431  DO ispin = 1, nspins
432  CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
433  CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
434  ! the right number of active electrons per spin channel is initialized further down
435  CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, nmo_occ, 0, 0.0_dp, maxocc, 0.0_dp)
436  CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
437  nrow_global=nrow_global, ncol_global=nmo_occ)
438  CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
439  CALL cp_fm_struct_release(fm_struct_tmp)
440  IF (nspins == 2) THEN
441  nel = nelec_inactive/2
442  ELSE
443  nel = nelec_inactive
444  END IF
445  CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, nmo_occ, nel, &
446  REAL(nel, kind=dp), maxocc, 0.0_dp)
447  CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
448  nrow_global=nrow_global, ncol_global=nmo_occ)
449  CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
450  CALL cp_fm_struct_release(fm_struct_tmp)
451  END DO
452 
453  ! create canonical orbitals
454  IF (dft_control%restricted) THEN
455  cpabort("Unclear how we define MOs in the restricted case ... stopping")
456  ELSE
457  IF (dft_control%do_admm) THEN
458  cpabort("ADMM currently not possible for canonical orbital options")
459  END IF
460 
461  ALLOCATE (eigenvalues(nmo_occ, nspins))
462  eigenvalues = 0.0_dp
463  CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
464 
465  ! calculate virtual MOs and copy inactive and active orbitals
466  IF (iw > 0) THEN
467  WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
468  END IF
469  DO ispin = 1, nspins
470  ! nmo_available is the number of MOs available from the SCF calculation:
471  ! this is at least the number of occupied orbitals in the SCF, plus
472  ! any number of added MOs (virtuals) requested in the SCF section
473  CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nmo=nmo_available)
474 
475  ! calculate how many extra MOs we still have to compute
476  nmo_virtual = nmo_occ - nmo_available
477  nmo_virtual = max(nmo_virtual, 0)
478 
479  NULLIFY (evals_virtual)
480  ALLOCATE (evals_virtual(nmo_virtual))
481 
482  CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
483  nrow_global=nrow_global)
484 
485  CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
486  nrow_global=nrow_global, ncol_global=nmo_virtual)
487  CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
488  CALL cp_fm_struct_release(fm_struct_tmp)
489  CALL cp_fm_init_random(mo_virtual, nmo_virtual)
490 
491  NULLIFY (local_preconditioner)
492 
493  ! compute missing virtual MOs
494  CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
495  matrix_c_fm=mo_virtual, matrix_orthogonal_space_fm=mo_ref, &
496  eps_gradient=scf_control%eps_lumos, &
497  preconditioner=local_preconditioner, &
498  iter_max=scf_control%max_iter_lumos, &
499  size_ortho_space=nmo_available)
500 
501  ! get the eigenvalues
502  CALL calculate_subspace_eigenvalues(mo_virtual, ks_matrix(ispin)%matrix, evals_virtual)
503 
504  ! TODO: double check that we really need this.
505  ! we need to send the copy of MOs to preserve the sign
506  CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
507  CALL cp_fm_to_fm(mo_ref, fm_dummy)
508  CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
509  evals_arg=eigenvalues(:, ispin), do_rotation=.true.)
510 
511  ! copy inactive orbitals
512  mo_set => active_space_env%mos_inactive(ispin)
513  CALL get_mo_set(mo_set, mo_coeff=mo_target)
514  DO i = 1, SIZE(active_space_env%inactive_orbitals, 1)
515  m = active_space_env%inactive_orbitals(i, ispin)
516  CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
517  mo_set%eigenvalues(m) = eigenvalues(m, ispin)
518  IF (nspins > 1) THEN
519  mo_set%occupation_numbers(m) = 1.0
520  ELSE
521  mo_set%occupation_numbers(m) = 2.0
522  END IF
523  END DO
524 
525  ! copy active orbitals
526  mo_set => active_space_env%mos_active(ispin)
527  CALL get_mo_set(mo_set, mo_coeff=mo_target)
528  ! for mult > 1, put the polarized electrons in the alpha channel
529  IF (nspins == 2) THEN
530  IF (ispin == 1) THEN
531  nel = (nelec_active + active_space_env%multiplicity - 1)/2
532  ELSE
533  nel = (nelec_active - active_space_env%multiplicity + 1)/2
534  END IF
535  ELSE
536  nel = nelec_active
537  END IF
538  mo_set%nelectron = nel
539  mo_set%n_el_f = real(nel, kind=dp)
540  DO i = 1, nmo_active
541  m = active_space_env%active_orbitals(i, ispin)
542  IF (m > nmo_available) THEN
543  CALL cp_fm_to_fm(mo_virtual, mo_target, 1, m - nmo_available, m)
544  eigenvalues(m, ispin) = evals_virtual(m - nmo_available)
545  mo_set%occupation_numbers(m) = 0.0
546  ELSE
547  CALL cp_fm_to_fm(mo_ref, mo_target, 1, m, m)
548  mo_set%occupation_numbers(m) = mos(ispin)%occupation_numbers(m)
549  END IF
550  mo_set%eigenvalues(m) = eigenvalues(m, ispin)
551  END DO
552  ! Release
553  DEALLOCATE (evals_virtual)
554  CALL cp_fm_release(fm_dummy)
555  CALL cp_fm_release(mo_virtual)
556  END DO
557 
558  IF (iw > 0) THEN
559  DO ispin = 1, nspins
560  WRITE (iw, '(/,T3,A,I3,T66,A)') "Canonical Orbital Selection for spin", ispin, &
561  "[atomic units]"
562  DO i = 1, nmo_inactive, 4
563  jm = min(3, nmo_inactive - i)
564  WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [I]", j=0, jm)
565  END DO
566  DO i = nmo_inactive + 1, nmo_inactive + nmo_active, 4
567  jm = min(3, nmo_inactive + nmo_active - i)
568  WRITE (iw, '(T3,4(F14.6,A5))') (eigenvalues(i + j, ispin), " [A]", j=0, jm)
569  END DO
570  WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
571  DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
572  jm = min(3, SIZE(active_space_env%active_orbitals, 1) - i)
573  WRITE (iw, '(T3,4(I4))') (active_space_env%active_orbitals(i + j, ispin), j=0, jm)
574  END DO
575  END DO
576  END IF
577  DEALLOCATE (eigenvalues)
578  END IF
579 
580  CASE (manual_selection)
581  ! create canonical orbitals
582  IF (dft_control%restricted) THEN
583  cpabort("Unclear how we define MOs in the restricted case ... stopping")
584  ELSE
585  IF (dft_control%do_admm) THEN
586  cpabort("ADMM currently not possible for manual orbitals selection")
587  END IF
588 
589  CALL section_vals_val_get(as_input, "ACTIVE_ORBITAL_INDICES", explicit=explicit, i_vals=invals)
590  IF (.NOT. explicit) THEN
591  CALL cp_abort(__location__, "Manual orbital selection requires to explicitly "// &
592  "set the active orbital indices via ACTIVE_ORBITAL_INDICES")
593  END IF
594 
595  IF (nspins == 1) THEN
596  cpassert(SIZE(invals) == nmo_active)
597  ELSE
598  cpassert(SIZE(invals) == 2*nmo_active)
599  END IF
600  ALLOCATE (active_space_env%inactive_orbitals(nmo_inactive, nspins))
601  ALLOCATE (active_space_env%active_orbitals(nmo_active, nspins))
602 
603  DO ispin = 1, nspins
604  DO i = 1, nmo_active
605  active_space_env%active_orbitals(i, ispin) = invals(i + (ispin - 1)*nmo_active)
606  END DO
607  END DO
608 
609  CALL get_qs_env(qs_env, mos=mos)
610 
611  ! include MOs up to the largest index in the list
612  max_orb_ind = maxval(invals)
613  maxocc = 2.0_dp
614  IF (nspins > 1) maxocc = 1.0_dp
615  ALLOCATE (active_space_env%mos_active(nspins))
616  ALLOCATE (active_space_env%mos_inactive(nspins))
617  DO ispin = 1, nspins
618  ! init active orbitals
619  CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nao=nao)
620  CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, nrow_global=nrow_global)
621  CALL allocate_mo_set(active_space_env%mos_active(ispin), nao, max_orb_ind, 0, 0.0_dp, maxocc, 0.0_dp)
622  CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
623  nrow_global=nrow_global, ncol_global=max_orb_ind)
624  CALL init_mo_set(active_space_env%mos_active(ispin), fm_struct=fm_struct_tmp, name="Active Space MO")
625  CALL cp_fm_struct_release(fm_struct_tmp)
626 
627  ! init inactive orbitals
628  IF (nspins == 2) THEN
629  nel = nelec_inactive/2
630  ELSE
631  nel = nelec_inactive
632  END IF
633  CALL allocate_mo_set(active_space_env%mos_inactive(ispin), nao, max_orb_ind, nel, real(nel, kind=dp), maxocc, 0.0_dp)
634  CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
635  nrow_global=nrow_global, ncol_global=max_orb_ind)
636  CALL init_mo_set(active_space_env%mos_inactive(ispin), fm_struct=fm_struct_tmp, name="Inactive Space MO")
637  ! small hack: set the correct inactive occupations down below
638  active_space_env%mos_inactive(ispin)%occupation_numbers = 0.0_dp
639  CALL cp_fm_struct_release(fm_struct_tmp)
640  END DO
641 
642  ALLOCATE (eigenvalues(max_orb_ind, nspins))
643  eigenvalues = 0.0_dp
644  CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
645 
646  ! calculate virtual MOs and copy inactive and active orbitals
647  IF (iw > 0) THEN
648  WRITE (iw, '(/,T3,A)') "Calculating virtual MOs..."
649  END IF
650  DO ispin = 1, nspins
651  CALL get_mo_set(mos(ispin), mo_coeff=mo_ref, nmo=nmo_available)
652  nmo_virtual = max_orb_ind - nmo_available
653  nmo_virtual = max(nmo_virtual, 0)
654 
655  NULLIFY (evals_virtual)
656  ALLOCATE (evals_virtual(nmo_virtual))
657 
658  CALL cp_fm_get_info(mo_ref, context=context, para_env=para_env, &
659  nrow_global=nrow_global)
660 
661  CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
662  nrow_global=nrow_global, ncol_global=nmo_virtual)
663  CALL cp_fm_create(mo_virtual, fm_struct_tmp, name="virtual")
664  CALL cp_fm_struct_release(fm_struct_tmp)
665  CALL cp_fm_init_random(mo_virtual, nmo_virtual)
666 
667  NULLIFY (local_preconditioner)
668 
669  CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
670  matrix_c_fm=mo_virtual, matrix_orthogonal_space_fm=mo_ref, &
671  eps_gradient=scf_control%eps_lumos, &
672  preconditioner=local_preconditioner, &
673  iter_max=scf_control%max_iter_lumos, &
674  size_ortho_space=nmo_available)
675 
676  CALL calculate_subspace_eigenvalues(mo_virtual, ks_matrix(ispin)%matrix, &
677  evals_virtual)
678 
679  ! We need to send the copy of MOs to preserve the sign
680  CALL cp_fm_create(fm_dummy, mo_ref%matrix_struct)
681  CALL cp_fm_to_fm(mo_ref, fm_dummy)
682 
683  CALL calculate_subspace_eigenvalues(fm_dummy, ks_matrix(ispin)%matrix, &
684  evals_arg=eigenvalues(:, ispin), do_rotation=.true.)
685 
686  mo_set_active => active_space_env%mos_active(ispin)
687  CALL get_mo_set(mo_set_active, mo_coeff=fm_target_active)
688  mo_set_inactive => active_space_env%mos_inactive(ispin)
689  CALL get_mo_set(mo_set_inactive, mo_coeff=fm_target_inactive)
690 
691  ! copy orbitals
692  nmo_inactive_remaining = nmo_inactive
693  DO i = 1, max_orb_ind
694  ! case for i being an active orbital
695  IF (any(active_space_env%active_orbitals(:, ispin) == i)) THEN
696  IF (i > nmo_available) THEN
697  CALL cp_fm_to_fm(mo_virtual, fm_target_active, 1, i - nmo_available, i)
698  eigenvalues(i, ispin) = evals_virtual(i - nmo_available)
699  mo_set_active%occupation_numbers(i) = 0.0
700  ELSE
701  CALL cp_fm_to_fm(fm_dummy, fm_target_active, 1, i, i)
702  mo_set_active%occupation_numbers(i) = mos(ispin)%occupation_numbers(i)
703  END IF
704  mo_set_active%eigenvalues(i) = eigenvalues(i, ispin)
705  ! if it was not an active orbital, check whether it is an inactive orbital
706  ELSEIF (nmo_inactive_remaining > 0) THEN
707  CALL cp_fm_to_fm(fm_dummy, fm_target_inactive, 1, i, i)
708  ! store on the fly the mapping of inactive orbitals
709  active_space_env%inactive_orbitals(nmo_inactive - nmo_inactive_remaining + 1, ispin) = i
710  mo_set_inactive%eigenvalues(i) = eigenvalues(i, ispin)
711  mo_set_inactive%occupation_numbers(i) = mos(ispin)%occupation_numbers(i)
712  ! hack: set homo and lumo manually
713  IF (nmo_inactive_remaining == 1) THEN
714  mo_set_inactive%homo = i
715  mo_set_inactive%lfomo = i + 1
716  END IF
717  nmo_inactive_remaining = nmo_inactive_remaining - 1
718  ELSE
719  cycle
720  END IF
721  END DO
722 
723  ! Release
724  DEALLOCATE (evals_virtual)
725  CALL cp_fm_release(fm_dummy)
726  CALL cp_fm_release(mo_virtual)
727  END DO
728 
729  IF (iw > 0) THEN
730  DO ispin = 1, nspins
731  WRITE (iw, '(/,T3,A,I3,T66,A)') "Orbital Energies and Selection for spin", ispin, "[atomic units]"
732 
733  DO i = 1, max_orb_ind, 4
734  jm = min(3, max_orb_ind - i)
735  WRITE (iw, '(T4)', advance="no")
736  DO j = 0, jm
737  IF (any(active_space_env%active_orbitals(:, ispin) == i + j)) THEN
738  WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [A]"
739  ELSEIF (any(active_space_env%inactive_orbitals(:, ispin) == i + j)) THEN
740  WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [I]"
741  ELSE
742  WRITE (iw, '(T3,F12.6,A5)', advance="no") eigenvalues(i + j, ispin), " [V]"
743  END IF
744  END DO
745  WRITE (iw, *)
746  END DO
747  WRITE (iw, '(/,T3,A,I3)') "Active Orbital Indices for spin", ispin
748  DO i = 1, SIZE(active_space_env%active_orbitals, 1), 4
749  jm = min(3, SIZE(active_space_env%active_orbitals, 1) - i)
750  WRITE (iw, '(T3,4(I4))') (active_space_env%active_orbitals(i + j, ispin), j=0, jm)
751  END DO
752  END DO
753  END IF
754  DEALLOCATE (eigenvalues)
755  END IF
756 
757  CASE (wannier_projection)
758  NULLIFY (loc_section, loc_print)
759  loc_section => section_vals_get_subs_vals(as_input, "LOCALIZE")
760  cpassert(ASSOCIATED(loc_section))
761  loc_print => section_vals_get_subs_vals(as_input, "LOCALIZE%PRINT")
762  !
763  cpabort("not yet available")
764  !
765  CASE (mao_projection)
766  !
767  cpabort("not yet available")
768  !
769  END SELECT
770 
771  ! Print orbitals on Cube files
772  print_orb => section_vals_get_subs_vals(as_input, "PRINT_ORBITAL_CUBES")
773  CALL section_vals_get(print_orb, explicit=explicit)
774  CALL section_vals_val_get(print_orb, "STOP_AFTER_CUBES", l_val=stop_after_print)
775  IF (explicit) THEN
776  !
777  CALL print_orbital_cubes(print_orb, qs_env, active_space_env%mos_active)
778  !
779  IF (stop_after_print) THEN
780 
781  IF (iw > 0) THEN
782  WRITE (iw, '(/,T2,A)') &
783  '!----------------- Early End of Active Space Interface -----------------------!'
784  END IF
785 
786  CALL timestop(handle)
787 
788  RETURN
789  END IF
790  END IF
791 
792  ! calculate inactive density matrix
793  CALL get_qs_env(qs_env, rho=rho)
794  CALL qs_rho_get(rho, rho_ao=rho_ao)
795  cpassert(ASSOCIATED(rho_ao))
796  CALL dbcsr_allocate_matrix_set(active_space_env%pmat_inactive, nspins)
797  DO ispin = 1, nspins
798  ALLOCATE (denmat)
799  CALL dbcsr_copy(denmat, rho_ao(ispin)%matrix)
800  mo_set => active_space_env%mos_inactive(ispin)
801  CALL calculate_density_matrix(mo_set, denmat)
802  active_space_env%pmat_inactive(ispin)%matrix => denmat
803  END DO
804 
805  ! generate integrals
806  ! make sure that defaults are set correctly (from basic calculation)
807  ! make sure that periodicity is consistent
808  CALL section_vals_val_get(as_input, "ERI%METHOD", i_val=eri_method)
809  active_space_env%eri%method = eri_method
810  CALL section_vals_val_get(as_input, "ERI%OPERATOR", i_val=eri_operator, explicit=ex_operator)
811  active_space_env%eri%operator = eri_operator
812  CALL section_vals_val_get(as_input, "ERI%OPERATOR_PARAMETER", r_val=eri_op_param)
813  active_space_env%eri%operator_parameter = eri_op_param
814  CALL section_vals_val_get(as_input, "ERI%CUTOFF_RADIUS", r_val=eri_rcut)
815  active_space_env%eri%cutoff_radius = eri_rcut
816  CALL section_vals_val_get(as_input, "ERI%PERIODICITY", i_vals=invals, explicit=ex_perd)
817  CALL section_vals_val_get(as_input, "ERI%EPS_INTEGRAL", r_val=eri_eps_int)
818  active_space_env%eri%eps_integral = eri_eps_int
819  IF (active_space_env%molecule) THEN
820  ! check that we are in a non-periodic setting
821  CALL get_qs_env(qs_env, cell=cell)
822  IF (sum(cell%perd) /= 0) THEN
823  cpabort("Active space option ISOLATED_SYSTEM requires non-periodic setting")
824  END IF
825  IF (ex_perd) THEN
826  IF (sum(invals) /= 0) THEN
827  cpabort("Active space option ISOLATED_SYSTEM requires non-periodic setting")
828  END IF
829  END IF
830  active_space_env%eri%periodicity(1:3) = 0
831  ELSE IF (ex_perd) THEN
832  IF (SIZE(invals) == 1) THEN
833  active_space_env%eri%periodicity(1:3) = invals(1)
834  ELSE
835  active_space_env%eri%periodicity(1:3) = invals(1:3)
836  END IF
837  ELSE
838  CALL get_qs_env(qs_env, cell=cell)
839  active_space_env%eri%periodicity(1:3) = cell%perd(1:3)
840  END IF
841  IF (iw > 0) THEN
842  WRITE (iw, '(/,T3,A)') "Calculation of Electron Repulsion Integrals"
843  SELECT CASE (eri_method)
844  CASE (eri_method_full_gpw)
845  WRITE (iw, '(T3,A,T50,A)') "Integration method", "GPW Fourier transform over MOs"
846  CASE (eri_method_gpw_ht)
847  WRITE (iw, '(T3,A,T44,A)') "Integration method", "Half transformed integrals from GPW"
848  CASE DEFAULT
849  cpabort("Unknown ERI method")
850  END SELECT
851  SELECT CASE (eri_operator)
852  CASE (eri_operator_coulomb)
853  WRITE (iw, '(T3,A,T66,A)') "ERI operator", "Coulomb <1/R>"
854  CASE (eri_operator_yukawa)
855  WRITE (iw, '(T3,A,T59,A)') "ERI operator", "Yukawa <EXP(-a*R)/R>"
856  WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter", eri_op_param
857  CASE (eri_operator_erf)
858  WRITE (iw, '(T3,A,T53,A)') "ERI operator", "Error function <ERF(a*R)/R>"
859  WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter", eri_op_param
860  CASE (eri_operator_erfc)
861  WRITE (iw, '(T3,A,T45,A)') "ERI operator", "Compl. error function <ERFC(a*R)/R>"
862  WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter", eri_op_param
863  CASE (eri_operator_gaussian)
864  WRITE (iw, '(T3,A,T41,A)') "ERI operator", "Gaussian attenuated <EXP(-a*R^2)/R>"
865  WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter", eri_op_param
866  CASE (eri_operator_trunc)
867  WRITE (iw, '(T3,A,T53,A)') "ERI operator", "Truncated Coulomb <H(a-R)/R>"
868  WRITE (iw, '(T3,A,T66,F14.3)') "ERI operator parameter", eri_op_param
869  CASE DEFAULT
870  cpabort("Unknown ERI operator")
871  END SELECT
872  WRITE (iw, '(T3,A,T68,E12.4)') "Accuracy of ERI", eri_eps_int
873  WRITE (iw, '(T3,A,T71,3I3)') "Periodicity", active_space_env%eri%periodicity(1:3)
874  IF (product(active_space_env%eri%periodicity(1:3)) == 0) THEN
875  IF (eri_rcut > 0.0_dp) WRITE (iw, '(T3,A,T65,F14.6)') "Periodicity (Cutoff)", eri_rcut
876  END IF
877  IF (nspins < 2) THEN
878  WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI", (nmo_active**4)/8
879  ELSE
880  WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|aa)", (nmo_active**4)/8
881  WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (bb|bb)", (nmo_active**4)/8
882  WRITE (iw, '(T3,A,T68,I12)') "Total Number of ERI (aa|bb)", (nmo_active**4)/4
883  END IF
884  END IF
885 
886  ! allocate container for integrals (CSR matrix)
887  CALL get_qs_env(qs_env, para_env=para_env)
888  m = (nspins*(nspins + 1))/2
889  ALLOCATE (active_space_env%eri%eri(m))
890  DO i = 1, m
891  CALL get_mo_set(active_space_env%mos_active(1), nmo=nmo)
892  ALLOCATE (active_space_env%eri%eri(i)%csr_mat)
893  eri_mat => active_space_env%eri%eri(i)%csr_mat
894  IF (i == 1) THEN
895  n1 = nmo
896  n2 = nmo
897  ELSEIF (i == 2) THEN
898  n1 = nmo
899  n2 = nmo
900  ELSE
901  n1 = nmo
902  n2 = nmo
903  END IF
904  nn1 = (n1*(n1 + 1))/2
905  nn2 = (n2*(n2 + 1))/2
906  CALL dbcsr_csr_create(eri_mat, nn1, nn2, 0_int_8, 0, 0, para_env%get_handle())
907  active_space_env%eri%norb = nmo
908  END DO
909 
910  SELECT CASE (eri_method)
911  CASE (eri_method_full_gpw, eri_method_gpw_ht)
912  CALL section_vals_val_get(as_input, "ERI_GPW%EPS_GRID", r_val=eri_eps_grid)
913  active_space_env%eri%eri_gpw%eps_grid = eri_eps_grid
914  CALL section_vals_val_get(as_input, "ERI_GPW%EPS_FILTER", r_val=eri_eps_filter)
915  active_space_env%eri%eri_gpw%eps_filter = eri_eps_filter
916  CALL section_vals_val_get(as_input, "ERI_GPW%CUTOFF", r_val=eri_gpw_cutoff)
917  active_space_env%eri%eri_gpw%cutoff = eri_gpw_cutoff
918  CALL section_vals_val_get(as_input, "ERI_GPW%REL_CUTOFF", r_val=eri_rel_cutoff)
919  active_space_env%eri%eri_gpw%rel_cutoff = eri_rel_cutoff
920  CALL section_vals_val_get(as_input, "ERI_GPW%PRINT_LEVEL", i_val=eri_print)
921  active_space_env%eri%eri_gpw%print_level = eri_print
922  CALL section_vals_val_get(as_input, "ERI_GPW%STORE_WFN", l_val=store_wfn)
923  active_space_env%eri%eri_gpw%store_wfn = store_wfn
924  CALL section_vals_val_get(as_input, "ERI_GPW%GROUP_SIZE", i_val=group_size)
925  active_space_env%eri%eri_gpw%group_size = group_size
926  ! Always redo Poisson solver for now
927  active_space_env%eri%eri_gpw%redo_poisson = .true.
928  ! active_space_env%eri%eri_gpw%redo_poisson = (ex_operator .OR. ex_perd)
929  IF (iw > 0) THEN
930  WRITE (iw, '(/,T2,A,T71,F10.1)') "ERI_GPW| Energy cutoff [Ry]", eri_gpw_cutoff
931  WRITE (iw, '(T2,A,T71,F10.1)') "ERI_GPW| Relative energy cutoff [Ry]", eri_rel_cutoff
932  END IF
933  !
934  CALL calculate_eri_gpw(active_space_env%mos_active, active_space_env%active_orbitals, active_space_env%eri, qs_env, iw)
935  !
936  CASE DEFAULT
937  cpabort("Unknown ERI method")
938  END SELECT
939  IF (iw > 0) THEN
940  DO isp = 1, SIZE(active_space_env%eri%eri)
941  eri_mat => active_space_env%eri%eri(isp)%csr_mat
942  nze_percentage = 100.0_dp*(real(eri_mat%nze_total, kind=dp) &
943  /real(eri_mat%nrows_total, kind=dp))/real(eri_mat%ncols_total, kind=dp)
944  WRITE (iw, '(/,T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
945  "Number of CSR non-zero elements:", eri_mat%nze_total
946  WRITE (iw, '(T2,A,I2,T30,A,T68,F12.4)') "ERI_GPW| Spinmatrix:", isp, &
947  "Percentage CSR non-zero elements:", nze_percentage
948  WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
949  "nrows_total", eri_mat%nrows_total
950  WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
951  "ncols_total", eri_mat%ncols_total
952  WRITE (iw, '(T2,A,I2,T30,A,T68,I12)') "ERI_GPW| Spinmatrix:", isp, &
953  "nrows_local", eri_mat%nrows_local
954  END DO
955  END IF
956 
957  ! set the reference active space density matrix
958  nspins = active_space_env%nspins
959  ALLOCATE (active_space_env%p_active(nspins))
960  DO isp = 1, nspins
961  mo_set => active_space_env%mos_active(isp)
962  CALL get_mo_set(mo_set, mo_coeff=mo_coeff, nmo=nmo)
963  CALL create_subspace_matrix(mo_coeff, active_space_env%p_active(isp), nmo)
964  END DO
965  SELECT CASE (mselect)
966  CASE DEFAULT
967  cpabort("Unknown orbital selection method")
968  CASE (casci_canonical, manual_selection)
969  focc = 2.0_dp
970  IF (nspins == 2) focc = 1.0_dp
971  DO isp = 1, nspins
972  fmat => active_space_env%p_active(isp)
973  CALL cp_fm_set_all(fmat, alpha=0.0_dp)
974  IF (nspins == 2) THEN
975  IF (isp == 1) THEN
976  nel = (active_space_env%nelec_active + active_space_env%multiplicity - 1)/2
977  ELSE
978  nel = (active_space_env%nelec_active - active_space_env%multiplicity + 1)/2
979  END IF
980  ELSE
981  nel = active_space_env%nelec_active
982  END IF
983  DO i = 1, nmo_active
984  m = active_space_env%active_orbitals(i, isp)
985  fel = min(focc, real(nel, kind=dp))
986  CALL cp_fm_set_element(fmat, m, m, fel)
987  nel = nel - nint(fel)
988  nel = max(nel, 0)
989  END DO
990  END DO
991  CASE (wannier_projection)
992  cpabort("NOT IMPLEMENTED")
993  CASE (mao_projection)
994  cpabort("NOT IMPLEMENTED")
995  END SELECT
996 
997  ! transform KS/Fock, Vxc and Hcore to AS MO basis
998  CALL calculate_operators(active_space_env%mos_active, qs_env, active_space_env)
999  ! set the reference energy in the active space
1000  CALL get_qs_env(qs_env, energy=energy)
1001  active_space_env%energy_ref = energy%total
1002  ! calculate inactive energy and embedding potential
1003  CALL subspace_fock_matrix(active_space_env)
1004 
1005  ! associate the active space environment with the qs environment
1006  CALL set_qs_env(qs_env, active_space=active_space_env)
1007 
1008  ! Perform the embedding calculation only if qiskit is specified
1009  CALL section_vals_val_get(as_input, "AS_SOLVER", i_val=as_solver)
1010  SELECT CASE (as_solver)
1011  CASE (no_solver)
1012  IF (iw > 0) THEN
1013  WRITE (iw, '(/,T3,A)') "No active space solver specified, skipping embedding calculation"
1014  END IF
1015  CASE (qiskit_solver)
1016  CALL rsdft_embedding(qs_env, active_space_env, as_input)
1017  CASE DEFAULT
1018  cpabort("Unknown active space solver")
1019  END SELECT
1020 
1021  ! Output a FCIDUMP file if requested
1022  IF (active_space_env%fcidump) CALL fcidump(active_space_env, as_input)
1023 
1024  ! Output a QCSchema file if requested
1025  IF (active_space_env%qcschema) THEN
1026  CALL qcschema_env_create(qcschema_env, qs_env)
1027  CALL qcschema_to_hdf5(qcschema_env, active_space_env%qcschema_filename)
1028  CALL qcschema_env_release(qcschema_env)
1029  END IF
1030 
1031  IF (iw > 0) THEN
1032  WRITE (iw, '(/,T2,A)') &
1033  '!-------------------- End of Active Space Interface --------------------------!'
1034  END IF
1035 
1036  CALL timestop(handle)
1037 
1038  END SUBROUTINE active_space_main
1039 
1040 ! **************************************************************************************************
1041 !> \brief computes the one-electron operators in the subspace of the provided orbital set
1042 !> \param mos the molecular orbital set within the active subspace
1043 !> \param qs_env ...
1044 !> \param active_space_env ...
1045 !> \par History
1046 !> 04.2016 created [JGH]
1047 ! **************************************************************************************************
1048  SUBROUTINE calculate_operators(mos, qs_env, active_space_env)
1049 
1050  TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1051  TYPE(qs_environment_type), POINTER :: qs_env
1052  TYPE(active_space_type), POINTER :: active_space_env
1053 
1054  CHARACTER(len=*), PARAMETER :: routinen = 'calculate_operators'
1055 
1056  INTEGER :: handle, is, nmo, nspins
1057  TYPE(cp_fm_type), POINTER :: mo_coeff
1058  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
1059  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: h_matrix, ks_matrix
1060 
1061  CALL timeset(routinen, handle)
1062 
1063  nspins = active_space_env%nspins
1064 
1065  ! Kohn-Sham / Fock operator
1066  CALL cp_fm_release(active_space_env%ks_sub)
1067  CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix)
1068  IF (SIZE(ks_matrix, 2) > 1) THEN
1069  cpabort("No k-points allowed at this point")
1070  END IF
1071  ALLOCATE (active_space_env%ks_sub(nspins))
1072  DO is = 1, nspins
1073  CALL get_mo_set(mo_set=mos(is), mo_coeff=mo_coeff, nmo=nmo)
1074  CALL subspace_operator(mo_coeff, nmo, ks_matrix(is, 1)%matrix, active_space_env%ks_sub(is))
1075  END DO
1076 
1077  ! Vxc matrix
1078  CALL cp_fm_release(active_space_env%vxc_sub)
1079 
1080  NULLIFY (matrix_vxc)
1081  CALL get_qs_env(qs_env, matrix_vxc=matrix_vxc)
1082  IF (ASSOCIATED(matrix_vxc)) THEN
1083  ALLOCATE (active_space_env%vxc_sub(nspins))
1084  DO is = 1, nspins
1085  CALL get_mo_set(mo_set=mos(is), mo_coeff=mo_coeff, nmo=nmo)
1086  CALL subspace_operator(mo_coeff, nmo, matrix_vxc(is)%matrix, active_space_env%vxc_sub(is))
1087  END DO
1088  END IF
1089 
1090  ! Core Hamiltonian
1091  CALL cp_fm_release(active_space_env%h_sub)
1092 
1093  NULLIFY (h_matrix)
1094  CALL get_qs_env(qs_env=qs_env, matrix_h_kp=h_matrix)
1095  IF (SIZE(h_matrix, 2) > 1) THEN
1096  cpabort("No k-points allowed at this point")
1097  END IF
1098  ALLOCATE (active_space_env%h_sub(nspins))
1099  DO is = 1, nspins
1100  CALL get_mo_set(mo_set=mos(is), mo_coeff=mo_coeff, nmo=nmo)
1101  CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(is))
1102  END DO
1103 
1104  CALL timestop(handle)
1105 
1106  END SUBROUTINE calculate_operators
1107 
1108 ! **************************************************************************************************
1109 !> \brief computes a one-electron operator in the subspace of the provided orbital set
1110 !> \param orbitals the orbital coefficient matrix
1111 !> \param nmo the number of orbitals
1112 !> \param op_matrix operator matrix in AO basis
1113 !> \param op_sub operator in orbital basis
1114 !> \par History
1115 !> 04.2016 created [JGH]
1116 ! **************************************************************************************************
1117  SUBROUTINE subspace_operator(orbitals, nmo, op_matrix, op_sub)
1118 
1119  TYPE(cp_fm_type), INTENT(IN) :: orbitals
1120  INTEGER, INTENT(IN) :: nmo
1121  TYPE(dbcsr_type), POINTER :: op_matrix
1122  TYPE(cp_fm_type), INTENT(INOUT) :: op_sub
1123 
1124  CHARACTER(len=*), PARAMETER :: routinen = 'subspace_operator'
1125 
1126  INTEGER :: handle, ncol, nrow
1127  TYPE(cp_fm_type) :: vectors
1128 
1129  CALL timeset(routinen, handle)
1130 
1131  CALL cp_fm_get_info(matrix=orbitals, ncol_global=ncol, nrow_global=nrow)
1132  cpassert(nmo <= ncol)
1133 
1134  IF (nmo > 0) THEN
1135 
1136  CALL cp_fm_create(vectors, orbitals%matrix_struct, "vectors")
1137 
1138  CALL create_subspace_matrix(orbitals, op_sub, nmo)
1139 
1140  CALL cp_dbcsr_sm_fm_multiply(op_matrix, orbitals, vectors, nmo)
1141 
1142  CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, orbitals, vectors, 0.0_dp, op_sub)
1143 
1144  CALL cp_fm_release(vectors)
1145 
1146  END IF
1147 
1148  CALL timestop(handle)
1149 
1150  END SUBROUTINE subspace_operator
1151 
1152 ! **************************************************************************************************
1153 !> \brief creates a matrix of subspace size
1154 !> \param orbitals the orbital coefficient matrix
1155 !> \param op_sub operator in orbital basis
1156 !> \param n the number of orbitals
1157 !> \par History
1158 !> 04.2016 created [JGH]
1159 ! **************************************************************************************************
1160  SUBROUTINE create_subspace_matrix(orbitals, op_sub, n)
1161 
1162  TYPE(cp_fm_type), INTENT(IN) :: orbitals
1163  TYPE(cp_fm_type), INTENT(OUT) :: op_sub
1164  INTEGER, INTENT(IN) :: n
1165 
1166  TYPE(cp_fm_struct_type), POINTER :: fm_struct
1167 
1168  IF (n > 0) THEN
1169 
1170  NULLIFY (fm_struct)
1171  CALL cp_fm_struct_create(fm_struct, nrow_global=n, ncol_global=n, &
1172  para_env=orbitals%matrix_struct%para_env, &
1173  context=orbitals%matrix_struct%context)
1174  CALL cp_fm_create(op_sub, fm_struct, name="Subspace operator")
1175  CALL cp_fm_struct_release(fm_struct)
1176 
1177  END IF
1178 
1179  END SUBROUTINE create_subspace_matrix
1180 
1181 ! **************************************************************************************************
1182 !> \brief computes a electron repulsion integrals using GPW technology
1183 !> \param mos the molecular orbital set within the active subspace
1184 !> \param orbitals ...
1185 !> \param eri_env ...
1186 !> \param qs_env ...
1187 !> \param iw ...
1188 !> \par History
1189 !> 04.2016 created [JGH]
1190 ! **************************************************************************************************
1191  SUBROUTINE calculate_eri_gpw(mos, orbitals, eri_env, qs_env, iw)
1192 
1193  TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1194  INTEGER, DIMENSION(:, :), POINTER :: orbitals
1195  TYPE(eri_type) :: eri_env
1196  TYPE(qs_environment_type), POINTER :: qs_env
1197  INTEGER, INTENT(IN) :: iw
1198 
1199  CHARACTER(len=*), PARAMETER :: routinen = 'calculate_eri_gpw'
1200 
1201  INTEGER :: col_local, color, handle, i1, i2, i3, i4, i_multigrid, icount2, intcount, &
1202  irange(2), irange_sub(2), isp, isp1, isp2, ispin, iwa1, iwa12, iwa2, iwb1, iwb12, iwb2, &
1203  iwbs, iwbt, iwfn, n_multigrid, ncol_global, ncol_local, nmm, nmo, nmo1, nmo2, &
1204  nrow_global, nrow_local, nspins, number_of_subgroups, nx, row_local, stored_integrals
1205  INTEGER, ALLOCATABLE, DIMENSION(:) :: eri_index
1206  INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1207  LOGICAL :: print1, print2, &
1208  skip_load_balance_distributed
1209  REAL(kind=dp) :: dvol, erint, pair_int, &
1210  progression_factor, rc, rsize
1211  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eri
1212  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1213  TYPE(cell_type), POINTER :: cell
1214  TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_sub
1215  TYPE(cp_fm_struct_type), POINTER :: fm_struct
1216  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_matrix_pq_rnu, fm_matrix_pq_rs, &
1217  fm_mo_coeff_as
1218  TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff1, mo_coeff2
1219  TYPE(dbcsr_p_type) :: mat_munu
1220  TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_pq_rnu, mo_coeff_as
1221  TYPE(dft_control_type), POINTER :: dft_control
1222  TYPE(mp_comm_type) :: mp_group
1223  TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
1224  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1225  POINTER :: sab_orb_sub
1226  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1227  TYPE(pw_c1d_gs_type) :: pot_g, rho_g
1228  TYPE(pw_env_type), POINTER :: pw_env_sub
1229  TYPE(pw_poisson_type), POINTER :: poisson_env
1230  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1231  TYPE(pw_r3d_rs_type) :: rho_r, wfn_r
1232  TYPE(pw_r3d_rs_type), ALLOCATABLE, &
1233  DIMENSION(:, :), TARGET :: wfn_a
1234  TYPE(pw_r3d_rs_type), POINTER :: wfn1, wfn2, wfn3, wfn4
1235  TYPE(qs_control_type), POINTER :: qs_control, qs_control_old
1236  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1237  TYPE(qs_ks_env_type), POINTER :: ks_env
1238  TYPE(task_list_type), POINTER :: task_list_sub
1239 
1240  CALL timeset(routinen, handle)
1241 
1242  ! print levels
1243  SELECT CASE (eri_env%eri_gpw%print_level)
1244  CASE (silent_print_level)
1245  print1 = .false.
1246  print2 = .false.
1247  CASE (low_print_level)
1248  print1 = .false.
1249  print2 = .false.
1250  CASE (medium_print_level)
1251  print1 = .true.
1252  print2 = .false.
1253  CASE (high_print_level)
1254  print1 = .true.
1255  print2 = .true.
1256  CASE (debug_print_level)
1257  print1 = .true.
1258  print2 = .true.
1259  CASE DEFAULT
1260  ! do nothing
1261  END SELECT
1262 
1263  ! Check the inpuz group
1264  CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
1265  IF (eri_env%eri_gpw%group_size <= 1) eri_env%eri_gpw%group_size = para_env%num_pe
1266  IF (mod(para_env%num_pe, eri_env%eri_gpw%group_size) /= 0) &
1267  cpabort("Group size must be a divisor of the total number of processes!")
1268  ! Create a new para_env or reuse the old one
1269  IF (eri_env%eri_gpw%group_size == para_env%num_pe) THEN
1270  para_env_sub => para_env
1271  CALL para_env_sub%retain()
1272  IF (eri_env%method == eri_method_gpw_ht) THEN
1273  blacs_env_sub => blacs_env
1274  CALL blacs_env_sub%retain()
1275  END IF
1276  number_of_subgroups = 1
1277  color = 0
1278  ELSE
1279  number_of_subgroups = para_env%num_pe/eri_env%eri_gpw%group_size
1280  color = para_env%mepos/eri_env%eri_gpw%group_size
1281  ALLOCATE (para_env_sub)
1282  CALL para_env_sub%from_split(para_env, color)
1283  IF (eri_env%method == eri_method_gpw_ht) THEN
1284  NULLIFY (blacs_env_sub)
1285  CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, blacs_grid_square, .true.)
1286  END IF
1287  END IF
1288 
1289  ! This should be done differently! Copied from MP2 code
1290  CALL get_qs_env(qs_env, dft_control=dft_control)
1291  ALLOCATE (qs_control)
1292  qs_control_old => dft_control%qs_control
1293  qs_control = qs_control_old
1294  dft_control%qs_control => qs_control
1295  progression_factor = qs_control%progression_factor
1296  n_multigrid = SIZE(qs_control%e_cutoff)
1297  nspins = SIZE(mos)
1298  ! Allocate new cutoffs (just in private qs_control, not in qs_control_old)
1299  ALLOCATE (qs_control%e_cutoff(n_multigrid))
1300 
1301  qs_control%cutoff = eri_env%eri_gpw%cutoff*0.5_dp
1302  qs_control%e_cutoff(1) = qs_control%cutoff
1303  DO i_multigrid = 2, n_multigrid
1304  qs_control%e_cutoff(i_multigrid) = qs_control%e_cutoff(i_multigrid - 1) &
1305  /progression_factor
1306  END DO
1307  qs_control%relative_cutoff = eri_env%eri_gpw%rel_cutoff*0.5_dp
1308 
1309  IF (eri_env%method == eri_method_gpw_ht) THEN
1310  ! For now, we will distribute neighbor lists etc. within the global communicator
1311  CALL get_qs_env(qs_env, ks_env=ks_env)
1312  CALL create_mat_munu(mat_munu, qs_env, eri_env%eri_gpw%eps_grid, blacs_env_sub, sab_orb_sub=sab_orb_sub, &
1313  do_alloc_blocks_from_nbl=.true., dbcsr_sym_type=dbcsr_type_symmetric)
1314  CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1315  END IF
1316 
1317  ! Generate the appropriate pw_env
1318  NULLIFY (pw_env_sub)
1319  CALL pw_env_create(pw_env_sub)
1320  CALL pw_env_rebuild(pw_env_sub, qs_env, external_para_env=para_env_sub)
1321  CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, &
1322  poisson_env=poisson_env)
1323  IF (eri_env%eri_gpw%redo_poisson) THEN
1324  ! We need to rebuild the Poisson solver on the fly
1325  IF (sum(eri_env%periodicity) /= 0) THEN
1326  poisson_env%parameters%solver = pw_poisson_periodic
1327  ELSE
1328  poisson_env%parameters%solver = pw_poisson_analytic
1329  END IF
1330  poisson_env%parameters%periodic = eri_env%periodicity
1331  CALL pw_poisson_rebuild(poisson_env)
1332  IF (eri_env%cutoff_radius > 0.0_dp) THEN
1333  poisson_env%green_fft%radius = eri_env%cutoff_radius
1334  ELSE
1335  CALL get_qs_env(qs_env, cell=cell)
1336  rc = cell%hmat(1, 1)
1337  DO iwa1 = 1, 3
1338  rc = min(rc, 0.5_dp*cell%hmat(iwa1, iwa1))
1339  END DO
1340  poisson_env%green_fft%radius = rc
1341  END IF
1342 
1343  CALL pw_eri_green_create(poisson_env%green_fft, eri_env)
1344 
1345  IF (iw > 0) THEN
1346  CALL get_qs_env(qs_env, cell=cell)
1347  IF (sum(cell%perd) /= sum(eri_env%periodicity)) THEN
1348  IF (sum(eri_env%periodicity) /= 0) THEN
1349  WRITE (unit=iw, fmt="(/,T2,A,T51,A30)") &
1350  "ERI_GPW| Switching Poisson solver to", "PERIODIC"
1351  ELSE
1352  WRITE (unit=iw, fmt="(/,T2,A,T51,A30)") &
1353  "ERI_GPW| Switching Poisson solver to", "ANALYTIC"
1354  END IF
1355  END IF
1356  ! print out the Greens function to check it matches the Poisson solver
1357  SELECT CASE (poisson_env%green_fft%method)
1358  CASE (periodic3d)
1359  WRITE (unit=iw, fmt="(T2,A,T51,A30)") &
1360  "ERI_GPW| Poisson Greens function", "PERIODIC"
1361  CASE (analytic0d)
1362  WRITE (unit=iw, fmt="(T2,A,T51,A30)") &
1363  "ERI_GPW| Poisson Greens function", "ANALYTIC"
1364  CASE DEFAULT
1365  cpabort("Wrong Greens function setup")
1366  END SELECT
1367  END IF
1368  END IF
1369 
1370  IF (eri_env%method == eri_method_gpw_ht) THEN
1371  ! We need a task list
1372  NULLIFY (task_list_sub)
1373  skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1374  CALL allocate_task_list(task_list_sub)
1375  CALL generate_qs_task_list(ks_env, task_list_sub, &
1376  reorder_rs_grid_ranks=.true., soft_valid=.false., &
1377  skip_load_balance_distributed=skip_load_balance_distributed, &
1378  pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1379 
1380  ! Create sparse matrices carrying the matrix products, Code borrowed from the MP2 GPW method
1381  ! Create equal distributions for them (no sparsity present)
1382  ! We use the routines from mp2 suggesting that one may replicate the grids later for better performance
1383  ALLOCATE (mo_coeff_as(nspins), matrix_pq_rnu(nspins), &
1384  fm_matrix_pq_rnu(nspins), fm_mo_coeff_as(nspins), fm_matrix_pq_rs(nspins))
1385  DO ispin = 1, nspins
1386  block
1387  REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: c
1388  TYPE(group_dist_d1_type) :: gd_array
1389  TYPE(cp_fm_type), POINTER :: mo_coeff
1390  CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
1391  CALL grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, c)
1392 
1393  CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_as(ispin), &
1394  c(:, minval(orbitals(:, ispin)):maxval(orbitals(:, ispin))), &
1395  mat_munu%matrix, gd_array, eri_env%eri_gpw%eps_filter)
1396  CALL release_group_dist(gd_array)
1397  DEALLOCATE (c)
1398  END block
1399 
1400  CALL dbcsr_create(matrix_pq_rnu(ispin), template=mo_coeff_as(ispin))
1401  CALL dbcsr_set(matrix_pq_rnu(ispin), 0.0_dp)
1402 
1403  CALL dbcsr_get_info(matrix_pq_rnu(ispin), nfullrows_total=nrow_global, nfullcols_total=ncol_global)
1404 
1405  NULLIFY (fm_struct)
1406  CALL cp_fm_struct_create(fm_struct, context=blacs_env, para_env=para_env_sub, &
1407  nrow_global=nrow_global, ncol_global=ncol_global)
1408  CALL cp_fm_create(fm_matrix_pq_rnu(ispin), fm_struct)
1409  CALL cp_fm_create(fm_mo_coeff_as(ispin), fm_struct)
1410  CALL cp_fm_struct_release(fm_struct)
1411 
1412  CALL copy_dbcsr_to_fm(mo_coeff_as(ispin), fm_mo_coeff_as(ispin))
1413 
1414  NULLIFY (fm_struct)
1415  CALL cp_fm_struct_create(fm_struct, context=blacs_env, para_env=para_env_sub, &
1416  nrow_global=ncol_global, ncol_global=ncol_global)
1417  CALL cp_fm_create(fm_matrix_pq_rs(ispin), fm_struct)
1418  CALL cp_fm_struct_release(fm_struct)
1419  END DO
1420 
1421  ! Copy the active space of the MOs into DBCSR matrices
1422  END IF
1423 
1424  CALL auxbas_pw_pool%create_pw(wfn_r)
1425  CALL auxbas_pw_pool%create_pw(rho_g)
1426  CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell, &
1427  particle_set=particle_set, atomic_kind_set=atomic_kind_set)
1428 
1429  IF (eri_env%eri_gpw%store_wfn) THEN
1430  ! pre-calculate wavefunctions on reals space grid
1431  rsize = 0.0_dp
1432  nmo = 0
1433  DO ispin = 1, nspins
1434  CALL get_mo_set(mo_set=mos(ispin), nmo=nx)
1435  nmo = max(nmo, nx)
1436  rsize = real(SIZE(wfn_r%array), kind=dp)*nx
1437  END DO
1438  IF (print1 .AND. iw > 0) THEN
1439  rsize = rsize*8._dp/1000000._dp
1440  WRITE (iw, "(T4,'ERI_GPW|',' Store active orbitals on real space grid ',T63,F12.3,' MB')") rsize
1441  END IF
1442  ALLOCATE (wfn_a(nmo, nspins))
1443  DO ispin = 1, nspins
1444  CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1445  DO i1 = 1, SIZE(orbitals, 1)
1446  iwfn = orbitals(i1, ispin)
1447  CALL auxbas_pw_pool%create_pw(wfn_a(iwfn, ispin))
1448  CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
1449  qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1450  IF (print2 .AND. iw > 0) THEN
1451  WRITE (iw, "(T4,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
1452  END IF
1453  END DO
1454  END DO
1455  ELSE
1456  ! Even if we do not store all WFNs, we still need containers for the functions to store
1457  ALLOCATE (wfn1, wfn2)
1458  CALL auxbas_pw_pool%create_pw(wfn1)
1459  CALL auxbas_pw_pool%create_pw(wfn2)
1460  IF (eri_env%method /= eri_method_gpw_ht) THEN
1461  ALLOCATE (wfn3, wfn4)
1462  CALL auxbas_pw_pool%create_pw(wfn3)
1463  CALL auxbas_pw_pool%create_pw(wfn4)
1464  END IF
1465  END IF
1466 
1467  ! get some of the grids ready
1468  CALL auxbas_pw_pool%create_pw(rho_r)
1469  CALL auxbas_pw_pool%create_pw(pot_g)
1470 
1471  ! run the FFT once, to set up buffers and to take into account the memory
1472  CALL pw_zero(rho_r)
1473  CALL pw_transfer(rho_r, rho_g)
1474  dvol = rho_r%pw_grid%dvol
1475  CALL mp_group%set_handle(eri_env%eri(1)%csr_mat%mp_group%get_handle())
1476 
1477  ! calculate the integrals
1478  stored_integrals = 0
1479  DO isp1 = 1, nspins
1480  CALL get_mo_set(mo_set=mos(isp1), nmo=nmo1, mo_coeff=mo_coeff1)
1481  nmm = (nmo1*(nmo1 + 1))/2
1482  IF (eri_env%method == eri_method_gpw_ht) THEN
1483  irange = [1, nmm]
1484  ELSE
1485  irange = get_irange_csr(nmm, para_env)
1486  END IF
1487  irange_sub = get_limit(nmm, number_of_subgroups, color)
1488  DO i1 = 1, SIZE(orbitals, 1)
1489  iwa1 = orbitals(i1, isp1)
1490  IF (eri_env%eri_gpw%store_wfn) THEN
1491  wfn1 => wfn_a(iwa1, isp1)
1492  ELSE
1493  CALL calculate_wavefunction(mo_coeff1, iwa1, wfn1, rho_g, atomic_kind_set, &
1494  qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1495  END IF
1496  DO i2 = i1, SIZE(orbitals, 1)
1497  iwa2 = orbitals(i2, isp1)
1498  iwa12 = csr_idx_to_combined(iwa1, iwa2, nmo1)
1499  ! Skip calculation directly if the pair is not part of our subgroup
1500  IF (iwa12 < irange_sub(1) .OR. iwa12 > irange_sub(2)) cycle
1501  IF (iwa12 >= irange(1) .AND. iwa12 <= irange(2)) THEN
1502  iwa12 = iwa12 - irange(1) + 1
1503  ELSE
1504  iwa12 = 0
1505  END IF
1506  IF (eri_env%eri_gpw%store_wfn) THEN
1507  wfn2 => wfn_a(iwa2, isp1)
1508  ELSE
1509  CALL calculate_wavefunction(mo_coeff1, iwa2, wfn2, rho_g, atomic_kind_set, &
1510  qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1511  END IF
1512  ! calculate charge distribution and potential
1513  CALL pw_zero(rho_r)
1514  CALL pw_multiply(rho_r, wfn1, wfn2)
1515  IF (print2) THEN
1516  erint = pw_integrate_function(rho_r)/dvol
1517  IF (iw > 0) THEN
1518  WRITE (iw, "(T4,'ERI_GPW| Integral rho_ab ',T32,2I4,' [',I1,']',T58,G20.14)") &
1519  iwa1, iwa2, isp1, erint
1520  END IF
1521  END IF
1522  CALL pw_transfer(rho_r, rho_g)
1523  CALL pw_poisson_solve(poisson_env, rho_g, pair_int, pot_g)
1524  ! screening using pair_int
1525  IF (pair_int < eri_env%eps_integral) cycle
1526  CALL pw_transfer(pot_g, rho_r)
1527  !
1528  IF (eri_env%method == eri_method_gpw_ht) THEN
1529  CALL pw_scale(rho_r, dvol)
1530  DO isp2 = isp1, nspins
1531  CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2)
1532  nx = (nmo2*(nmo2 + 1))/2
1533  ALLOCATE (eri(nx), eri_index(nx))
1534  CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
1535  CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
1536  calculate_forces=.false., compute_tau=.false., gapw=.false., &
1537  pw_env_external=pw_env_sub, task_list_external=task_list_sub)
1538 
1539  CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu%matrix, mo_coeff_as(isp2), &
1540  0.0_dp, matrix_pq_rnu(isp2), filter_eps=eri_env%eri_gpw%eps_filter)
1541  CALL copy_dbcsr_to_fm(matrix_pq_rnu(isp2), fm_matrix_pq_rnu(isp2))
1542 
1543  CALL cp_fm_get_info(fm_matrix_pq_rnu(isp2), ncol_global=ncol_global, nrow_global=nrow_global)
1544 
1545  CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1546  fm_matrix_pq_rnu(isp2), fm_mo_coeff_as(isp2), &
1547  0.0_dp, fm_matrix_pq_rs(isp2))
1548  CALL parallel_gemm("T", "N", ncol_global, ncol_global, nrow_global, 0.5_dp, &
1549  fm_mo_coeff_as(isp2), fm_matrix_pq_rnu(isp2), &
1550  1.0_dp, fm_matrix_pq_rs(isp2))
1551 
1552  CALL cp_fm_get_info(fm_matrix_pq_rs(isp2), ncol_local=ncol_local, nrow_local=nrow_local, &
1553  col_indices=col_indices, row_indices=row_indices)
1554 
1555  icount2 = 0
1556  DO col_local = 1, ncol_local
1557  iwb2 = orbitals(col_indices(col_local), isp2)
1558  DO row_local = 1, nrow_local
1559  iwb1 = orbitals(row_indices(row_local), isp2)
1560 
1561  IF (iwb1 <= iwb2) THEN
1562  iwb12 = csr_idx_to_combined(iwb1, iwb2, nmo2)
1563  erint = fm_matrix_pq_rs(isp2)%local_data(row_local, col_local)
1564  IF (abs(erint) > eri_env%eps_integral .AND. (iwa12 <= iwb12 .OR. isp1 /= isp2)) THEN
1565  icount2 = icount2 + 1
1566  eri(icount2) = erint
1567  eri_index(icount2) = iwb12
1568  END IF
1569  END IF
1570  END DO
1571  END DO
1572  stored_integrals = stored_integrals + icount2
1573  !
1574  isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1575  CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1576  !
1577  DEALLOCATE (eri, eri_index)
1578  END DO
1579  ELSEIF (eri_env%method == eri_method_full_gpw) THEN
1580  DO isp2 = isp1, nspins
1581  CALL get_mo_set(mo_set=mos(isp2), nmo=nmo2, mo_coeff=mo_coeff2)
1582  nx = (nmo2*(nmo2 + 1))/2
1583  ALLOCATE (eri(nx), eri_index(nx))
1584  icount2 = 0
1585  iwbs = 1
1586  IF (isp1 == isp2) iwbs = i1
1587  isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1588  DO i3 = iwbs, SIZE(orbitals, 1)
1589  iwb1 = orbitals(i3, isp2)
1590  IF (eri_env%eri_gpw%store_wfn) THEN
1591  wfn3 => wfn_a(iwb1, isp2)
1592  ELSE
1593  CALL calculate_wavefunction(mo_coeff2, iwb1, wfn3, rho_g, atomic_kind_set, &
1594  qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1595  END IF
1596  CALL pw_zero(wfn_r)
1597  CALL pw_multiply(wfn_r, rho_r, wfn3)
1598  iwbt = i3
1599  IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1600  DO i4 = iwbt, SIZE(orbitals, 1)
1601  iwb2 = orbitals(i4, isp2)
1602  IF (eri_env%eri_gpw%store_wfn) THEN
1603  wfn4 => wfn_a(iwb2, isp2)
1604  ELSE
1605  CALL calculate_wavefunction(mo_coeff2, iwb2, wfn4, rho_g, atomic_kind_set, &
1606  qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
1607  END IF
1608  ! We reduce the amount of communication by collecting the local sums first and sum globally later
1609  erint = pw_integral_ab(wfn_r, wfn4, local_only=.true.)
1610  icount2 = icount2 + 1
1611  eri(icount2) = erint
1612  eri_index(icount2) = csr_idx_to_combined(iwb1, iwb2, nmo2)
1613  END DO
1614  END DO
1615  ! Now, we sum the integrals globally
1616  CALL wfn_r%pw_grid%para%group%sum(eri)
1617  ! and we reorder the integrals to prevent storing too small integrals
1618  intcount = 0
1619  icount2 = 0
1620  iwbs = 1
1621  IF (isp1 == isp2) iwbs = i1
1622  isp = (isp1 - 1)*isp2 + (isp2 - isp1 + 1)
1623  DO i3 = iwbs, SIZE(orbitals, 1)
1624  iwb1 = orbitals(i3, isp2)
1625  iwbt = i3
1626  IF (isp1 == isp2 .AND. i1 == i3) iwbt = i2
1627  DO i4 = iwbt, SIZE(orbitals, 1)
1628  iwb2 = orbitals(i4, isp2)
1629  intcount = intcount + 1
1630  erint = eri(intcount)
1631  IF (abs(erint) > eri_env%eps_integral) THEN
1632  icount2 = icount2 + 1
1633  eri(icount2) = erint
1634  eri_index(icount2) = eri_index(intcount)
1635  END IF
1636  END DO
1637  END DO
1638  stored_integrals = stored_integrals + icount2
1639  !
1640  CALL update_csr_matrix(eri_env%eri(isp)%csr_mat, icount2, eri, eri_index, iwa12)
1641  !
1642  DEALLOCATE (eri, eri_index)
1643  END DO
1644  ELSE
1645  cpabort("Unknown option")
1646  END IF
1647  END DO
1648  END DO
1649  END DO
1650 
1651  IF (print1 .AND. iw > 0) THEN
1652  WRITE (iw, "(T4,'ERI_GPW|',' Number of Integrals stored ',T68,I10)") stored_integrals
1653  END IF
1654 
1655  IF (eri_env%eri_gpw%store_wfn) THEN
1656  DO ispin = 1, nspins
1657  DO i1 = 1, SIZE(orbitals, 1)
1658  iwfn = orbitals(i1, ispin)
1659  CALL wfn_a(iwfn, ispin)%release()
1660  END DO
1661  END DO
1662  DEALLOCATE (wfn_a)
1663  ELSE
1664  CALL wfn1%release()
1665  CALL wfn2%release()
1666  DEALLOCATE (wfn1, wfn2)
1667  IF (eri_env%method /= eri_method_gpw_ht) THEN
1668  CALL wfn3%release()
1669  CALL wfn4%release()
1670  DEALLOCATE (wfn3, wfn4)
1671  END IF
1672  END IF
1673  CALL auxbas_pw_pool%give_back_pw(wfn_r)
1674  CALL auxbas_pw_pool%give_back_pw(rho_g)
1675  CALL auxbas_pw_pool%give_back_pw(rho_r)
1676  CALL auxbas_pw_pool%give_back_pw(pot_g)
1677  CALL mp_para_env_release(para_env_sub)
1678 
1679  IF (eri_env%method == eri_method_gpw_ht) THEN
1680  DO ispin = 1, nspins
1681  CALL dbcsr_release(mo_coeff_as(ispin))
1682  CALL dbcsr_release(matrix_pq_rnu(ispin))
1683  CALL cp_fm_release(fm_mo_coeff_as(ispin))
1684  CALL cp_fm_release(fm_matrix_pq_rnu(ispin))
1685  CALL cp_fm_release(fm_matrix_pq_rs(ispin))
1686  END DO
1687  DEALLOCATE (mo_coeff_as, matrix_pq_rnu, &
1688  fm_mo_coeff_as, fm_matrix_pq_rnu, fm_matrix_pq_rs)
1689  CALL deallocate_task_list(task_list_sub)
1690  CALL dbcsr_release(mat_munu%matrix)
1691  DEALLOCATE (mat_munu%matrix)
1692  CALL release_neighbor_list_sets(sab_orb_sub)
1693  CALL cp_blacs_env_release(blacs_env_sub)
1694  END IF
1695  CALL pw_env_release(pw_env_sub)
1696  ! Return to the old qs_control
1697  dft_control%qs_control => qs_control_old
1698  DEALLOCATE (qs_control%e_cutoff)
1699  DEALLOCATE (qs_control)
1700 
1701  CALL timestop(handle)
1702 
1703  END SUBROUTINE calculate_eri_gpw
1704 
1705 ! **************************************************************************************************
1706 !> \brief Sets the Green's function
1707 !> \param green ...
1708 !> \param eri_env ...
1709 !> \par History
1710 !> 04.2016 created [JGH]
1711 ! **************************************************************************************************
1712  SUBROUTINE pw_eri_green_create(green, eri_env)
1713 
1714  TYPE(greens_fn_type), INTENT(INOUT) :: green
1715  TYPE(eri_type) :: eri_env
1716 
1717  INTEGER :: ig
1718  REAL(kind=dp) :: a, ea, g2, g3d, ga, gg, rg, rlength
1719 
1720  ! initialize influence function
1721  associate(gf => green%influence_fn, grid => green%influence_fn%pw_grid)
1722  SELECT CASE (green%method)
1723  CASE (periodic3d)
1724 
1725  SELECT CASE (eri_env%operator)
1726  CASE (eri_operator_coulomb)
1727  DO ig = grid%first_gne0, grid%ngpts_cut_local
1728  g2 = grid%gsq(ig)
1729  gf%array(ig) = fourpi/g2
1730  END DO
1731  IF (grid%have_g0) gf%array(1) = 0.0_dp
1732  CASE (eri_operator_yukawa)
1733  a = eri_env%operator_parameter**2
1734  DO ig = grid%first_gne0, grid%ngpts_cut_local
1735  g2 = grid%gsq(ig)
1736  gf%array(ig) = fourpi/(a + g2)
1737  END DO
1738  IF (grid%have_g0) gf%array(1) = fourpi/a
1739  CASE (eri_operator_erf)
1740  a = eri_env%operator_parameter**2
1741  DO ig = grid%first_gne0, grid%ngpts_cut_local
1742  g2 = grid%gsq(ig)
1743  ga = -0.25_dp*g2/a
1744  gf%array(ig) = fourpi/g2*exp(ga)
1745  END DO
1746  IF (grid%have_g0) gf%array(1) = 0.0_dp
1747  CASE (eri_operator_erfc)
1748  a = eri_env%operator_parameter**2
1749  DO ig = grid%first_gne0, grid%ngpts_cut_local
1750  g2 = grid%gsq(ig)
1751  ga = -0.25_dp*g2/a
1752  gf%array(ig) = fourpi/g2*(1._dp - exp(ga))
1753  END DO
1754  IF (grid%have_g0) gf%array(1) = 0.25_dp*fourpi/a
1755  CASE (eri_operator_trunc)
1756  a = eri_env%operator_parameter
1757  DO ig = grid%first_gne0, grid%ngpts_cut_local
1758  g2 = grid%gsq(ig)
1759  ga = sqrt(g2)*a
1760  IF (ga >= 0.005_dp) THEN
1761  gf%array(ig) = fourpi/g2*(1.0_dp - cos(ga))
1762  ELSE
1763  gf%array(ig) = fourpi/g2*ga**2/2.0_dp*(1.0_dp - ga**2/12.0_dp)
1764  END IF
1765  END DO
1766  IF (grid%have_g0) gf%array(1) = 0.0_dp
1767  CASE (eri_operator_gaussian)
1768  cpabort("")
1769  CASE DEFAULT
1770  cpabort("")
1771  END SELECT
1772 
1773  CASE (analytic0d)
1774 
1775  SELECT CASE (eri_env%operator)
1776  CASE (eri_operator_coulomb)
1777  rlength = green%radius
1778  DO ig = grid%first_gne0, grid%ngpts_cut_local
1779  g2 = grid%gsq(ig)
1780  gg = sqrt(g2)
1781  g3d = fourpi/g2
1782  gf%array(ig) = g3d*(1.0_dp - cos(rlength*gg))
1783  END DO
1784  IF (grid%have_g0) gf%array(1) = 0.5_dp*fourpi*rlength*rlength
1785  CASE (eri_operator_yukawa)
1786  rlength = green%radius
1787  a = eri_env%operator_parameter
1788  ea = exp(-a*rlength)
1789  DO ig = grid%first_gne0, grid%ngpts_cut_local
1790  g2 = grid%gsq(ig)
1791  gg = sqrt(g2)
1792  g3d = fourpi/(a*a + g2)
1793  rg = rlength*gg
1794  gf%array(ig) = g3d*(1.0_dp - ea*(cos(rg) + a/gg*sin(rg)))
1795  END DO
1796  IF (grid%have_g0) gf%array(1) = fourpi/(a*a)*(1.0_dp - ea*(1._dp + a*rlength))
1797  CASE (eri_operator_erf)
1798  rlength = green%radius
1799  a = eri_env%operator_parameter**2
1800  DO ig = grid%first_gne0, grid%ngpts_cut_local
1801  g2 = grid%gsq(ig)
1802  gg = sqrt(g2)
1803  ga = -0.25_dp*g2/a
1804  gf%array(ig) = fourpi/g2*exp(ga)*(1.0_dp - cos(rlength*gg))
1805  END DO
1806  IF (grid%have_g0) gf%array(1) = 0.5_dp*fourpi*rlength*rlength
1807  CASE (eri_operator_erfc)
1808  rlength = green%radius
1809  a = eri_env%operator_parameter**2
1810  DO ig = grid%first_gne0, grid%ngpts_cut_local
1811  g2 = grid%gsq(ig)
1812  gg = sqrt(g2)
1813  ga = -0.25_dp*g2/a
1814  gf%array(ig) = fourpi/g2*(1._dp - exp(ga))*(1.0_dp - cos(rlength*gg))
1815  END DO
1816  IF (grid%have_g0) gf%array(1) = 0._dp
1817  CASE (eri_operator_trunc)
1818  a = eri_env%operator_parameter
1819  DO ig = grid%first_gne0, grid%ngpts_cut_local
1820  g2 = grid%gsq(ig)
1821  ga = sqrt(g2)*a
1822  IF (ga >= 0.005_dp) THEN
1823  gf%array(ig) = fourpi/g2*(1.0_dp - cos(ga))
1824  ELSE
1825  gf%array(ig) = fourpi/g2*ga**2/2.0_dp*(1.0_dp - ga**2/12.0_dp)
1826  END IF
1827  END DO
1828  IF (grid%have_g0) gf%array(1) = 0.0_dp
1829  CASE (eri_operator_gaussian)
1830  cpabort("")
1831  CASE DEFAULT
1832  cpabort("")
1833  END SELECT
1834 
1835  CASE DEFAULT
1836  cpabort("")
1837  END SELECT
1838  END associate
1839 
1840  END SUBROUTINE pw_eri_green_create
1841 
1842 ! **************************************************************************************************
1843 !> \brief Adds data for a new row to the csr matrix
1844 !> \param csr_mat ...
1845 !> \param nnz ...
1846 !> \param rdat ...
1847 !> \param rind ...
1848 !> \param irow ...
1849 !> \par History
1850 !> 04.2016 created [JGH]
1851 ! **************************************************************************************************
1852  SUBROUTINE update_csr_matrix(csr_mat, nnz, rdat, rind, irow)
1853 
1854  TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
1855  INTEGER, INTENT(IN) :: nnz
1856  REAL(kind=dp), DIMENSION(:), INTENT(IN) :: rdat
1857  INTEGER, DIMENSION(:), INTENT(IN) :: rind
1858  INTEGER, INTENT(IN) :: irow
1859 
1860  INTEGER :: k, nrow, nze, nze_new
1861 
1862  IF (irow /= 0) THEN
1863  nze = csr_mat%nze_local
1864  nze_new = nze + nnz
1865  ! values
1866  CALL reallocate(csr_mat%nzval_local%r_dp, 1, nze_new)
1867  csr_mat%nzval_local%r_dp(nze + 1:nze_new) = rdat(1:nnz)
1868  ! col indices
1869  CALL reallocate(csr_mat%colind_local, 1, nze_new)
1870  csr_mat%colind_local(nze + 1:nze_new) = rind(1:nnz)
1871  ! rows
1872  nrow = csr_mat%nrows_local
1873  CALL reallocate(csr_mat%rowptr_local, 1, irow + 1)
1874  csr_mat%rowptr_local(nrow + 1:irow) = nze + 1
1875  csr_mat%rowptr_local(irow + 1) = nze_new + 1
1876  ! nzerow
1877  CALL reallocate(csr_mat%nzerow_local, 1, irow)
1878  DO k = nrow + 1, irow
1879  csr_mat%nzerow_local(k) = csr_mat%rowptr_local(k + 1) - csr_mat%rowptr_local(k)
1880  END DO
1881  csr_mat%nrows_local = irow
1882  csr_mat%nze_local = csr_mat%nze_local + nnz
1883  END IF
1884  csr_mat%nze_total = csr_mat%nze_total + nnz
1885  csr_mat%has_indices = .true.
1886 
1887  END SUBROUTINE update_csr_matrix
1888 
1889 ! **************************************************************************************************
1890 !> \brief Computes and prints the active orbitals on Cube Files
1891 !> \param input ...
1892 !> \param qs_env the qs_env in which the qs_env lives
1893 !> \param mos ...
1894 ! **************************************************************************************************
1895  SUBROUTINE print_orbital_cubes(input, qs_env, mos)
1896  TYPE(section_vals_type), POINTER :: input
1897  TYPE(qs_environment_type), POINTER :: qs_env
1898  TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1899 
1900  CHARACTER(LEN=default_path_length) :: filebody, filename, title
1901  INTEGER :: i, imo, isp, nmo, str(3), unit_nr
1902  INTEGER, DIMENSION(:), POINTER :: alist, blist, istride
1903  LOGICAL :: do_mo, explicit_a, explicit_b
1904  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1905  TYPE(cell_type), POINTER :: cell
1906  TYPE(cp_fm_type), POINTER :: mo_coeff
1907  TYPE(dft_control_type), POINTER :: dft_control
1908  TYPE(mp_para_env_type), POINTER :: para_env
1909  TYPE(particle_list_type), POINTER :: particles
1910  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1911  TYPE(pw_c1d_gs_type) :: wf_g
1912  TYPE(pw_env_type), POINTER :: pw_env
1913  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1914  TYPE(pw_r3d_rs_type) :: wf_r
1915  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1916  TYPE(qs_subsys_type), POINTER :: subsys
1917  TYPE(section_vals_type), POINTER :: dft_section, scf_input
1918 
1919  CALL section_vals_val_get(input, "FILENAME", c_val=filebody)
1920  CALL section_vals_val_get(input, "STRIDE", i_vals=istride)
1921  IF (SIZE(istride) == 1) THEN
1922  str(1:3) = istride(1)
1923  ELSEIF (SIZE(istride) == 3) THEN
1924  str(1:3) = istride(1:3)
1925  ELSE
1926  cpabort("STRIDE arguments inconsistent")
1927  END IF
1928  CALL section_vals_val_get(input, "ALIST", i_vals=alist, explicit=explicit_a)
1929  CALL section_vals_val_get(input, "BLIST", i_vals=blist, explicit=explicit_b)
1930 
1931  CALL get_qs_env(qs_env=qs_env, &
1932  dft_control=dft_control, &
1933  para_env=para_env, &
1934  subsys=subsys, &
1935  atomic_kind_set=atomic_kind_set, &
1936  qs_kind_set=qs_kind_set, &
1937  cell=cell, &
1938  particle_set=particle_set, &
1939  pw_env=pw_env, &
1940  input=scf_input)
1941 
1942  CALL qs_subsys_get(subsys, particles=particles)
1943  !
1944  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1945  CALL auxbas_pw_pool%create_pw(wf_r)
1946  CALL auxbas_pw_pool%create_pw(wf_g)
1947  !
1948  dft_section => section_vals_get_subs_vals(scf_input, "DFT")
1949  !
1950  DO isp = 1, SIZE(mos)
1951  CALL get_mo_set(mo_set=mos(isp), mo_coeff=mo_coeff, nmo=nmo)
1952 
1953  IF (SIZE(mos) > 1) THEN
1954  SELECT CASE (isp)
1955  CASE (1)
1956  CALL write_mo_set_to_output_unit(mos(isp), atomic_kind_set, qs_kind_set, particle_set, &
1957  dft_section, 4, 0, final_mos=.true., spin="ALPHA")
1958  CASE (2)
1959  CALL write_mo_set_to_output_unit(mos(isp), atomic_kind_set, qs_kind_set, particle_set, &
1960  dft_section, 4, 0, final_mos=.true., spin="BETA")
1961  CASE DEFAULT
1962  cpabort("Invalid spin")
1963  END SELECT
1964  ELSE
1965  CALL write_mo_set_to_output_unit(mos(isp), atomic_kind_set, qs_kind_set, particle_set, &
1966  dft_section, 4, 0, final_mos=.true.)
1967  END IF
1968 
1969  DO imo = 1, nmo
1970  IF (isp == 1 .AND. explicit_a) THEN
1971  IF (alist(1) == -1) THEN
1972  do_mo = .true.
1973  ELSE
1974  do_mo = .false.
1975  DO i = 1, SIZE(alist)
1976  IF (imo == alist(i)) do_mo = .true.
1977  END DO
1978  END IF
1979  ELSE IF (isp == 2 .AND. explicit_b) THEN
1980  IF (blist(1) == -1) THEN
1981  do_mo = .true.
1982  ELSE
1983  do_mo = .false.
1984  DO i = 1, SIZE(blist)
1985  IF (imo == blist(i)) do_mo = .true.
1986  END DO
1987  END IF
1988  ELSE
1989  do_mo = .true.
1990  END IF
1991  IF (.NOT. do_mo) cycle
1992  CALL calculate_wavefunction(mo_coeff, imo, wf_r, wf_g, atomic_kind_set, &
1993  qs_kind_set, cell, dft_control, particle_set, pw_env)
1994  IF (para_env%is_source()) THEN
1995  WRITE (filename, '(A,A1,I4.4,A1,I1.1,A)') trim(filebody), "_", imo, "_", isp, ".cube"
1996  CALL open_file(filename, unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE")
1997  WRITE (title, *) "Active Orbital ", imo, " spin ", isp
1998  ELSE
1999  unit_nr = -1
2000  END IF
2001  CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=istride)
2002  IF (para_env%is_source()) THEN
2003  CALL close_file(unit_nr)
2004  END IF
2005  END DO
2006  END DO
2007 
2008  CALL auxbas_pw_pool%give_back_pw(wf_r)
2009  CALL auxbas_pw_pool%give_back_pw(wf_g)
2010 
2011  END SUBROUTINE print_orbital_cubes
2012 
2013 ! **************************************************************************************************
2014 !> \brief Writes a FCIDUMP file
2015 !> \param active_space_env ...
2016 !> \param as_input ...
2017 !> \par History
2018 !> 04.2016 created [JGH]
2019 ! **************************************************************************************************
2020  SUBROUTINE fcidump(active_space_env, as_input)
2021 
2022  TYPE(active_space_type), POINTER :: active_space_env
2023  TYPE(section_vals_type), POINTER :: as_input
2024 
2025  INTEGER :: i, i1, i2, i3, i4, isym, iw, m1, m2, &
2026  nmo, norb, nspins
2027  REAL(kind=dp) :: checksum, esub
2028  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: fmat
2029  TYPE(cp_logger_type), POINTER :: logger
2030  TYPE(eri_fcidump_checksum) :: eri_checksum
2031 
2032  checksum = 0.0_dp
2033 
2034  logger => cp_get_default_logger()
2035  iw = cp_print_key_unit_nr(logger, as_input, "FCIDUMP", &
2036  extension=".fcidump", file_status="REPLACE", file_action="WRITE", file_form="FORMATTED")
2037  !
2038  nspins = active_space_env%nspins
2039  norb = SIZE(active_space_env%active_orbitals, 1)
2040  IF (nspins == 1) THEN
2041  associate(ms2 => active_space_env%multiplicity, &
2042  nelec => active_space_env%nelec_active)
2043 
2044  IF (iw > 0) THEN
2045  WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2046  isym = 1
2047  WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2048  isym = 0
2049  WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2050  WRITE (iw, "(A)") " /"
2051  END IF
2052  !
2053  ! Print integrals: ERI
2054  CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2055  eri_fcidump_print(iw, 1, 1), 1, 1)
2056  CALL eri_checksum%set(1, 1)
2057  CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2058 
2059  ! Print integrals: Fij
2060  ! replicate Fock matrix
2061  nmo = active_space_env%eri%norb
2062  ALLOCATE (fmat(nmo, nmo))
2063  CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2064  IF (iw > 0) THEN
2065  i3 = 0; i4 = 0
2066  DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2067  i1 = active_space_env%active_orbitals(m1, 1)
2068  DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2069  i2 = active_space_env%active_orbitals(m2, 1)
2070  checksum = checksum + abs(fmat(i1, i2))
2071  WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2072  END DO
2073  END DO
2074  END IF
2075  DEALLOCATE (fmat)
2076  ! Print energy
2077  esub = active_space_env%energy_inactive
2078  i1 = 0; i2 = 0; i3 = 0; i4 = 0
2079  checksum = checksum + abs(esub)
2080  IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2081  END associate
2082 
2083  ELSE
2084  associate(ms2 => active_space_env%multiplicity, &
2085  nelec => active_space_env%nelec_active)
2086 
2087  IF (iw > 0) THEN
2088  WRITE (iw, "(A,A,I4,A,I4,A,I2,A)") "&FCI", " NORB=", norb, ",NELEC=", nelec, ",MS2=", ms2, ","
2089  isym = 1
2090  WRITE (iw, "(A,1000(I1,','))") " ORBSYM=", (isym, i=1, norb)
2091  isym = 0
2092  WRITE (iw, "(A,I1,A)") " ISYM=", isym, ","
2093  WRITE (iw, "(A,I1,A)") " UHF=", 1, ","
2094  WRITE (iw, "(A)") " /"
2095  END IF
2096  !
2097  ! Print integrals: ERI
2098  ! alpha-alpha
2099  CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, &
2100  eri_fcidump_print(iw, 1, 1), 1, 1)
2101  CALL eri_checksum%set(1, 1)
2102  CALL active_space_env%eri%eri_foreach(1, active_space_env%active_orbitals, eri_checksum, 1, 1)
2103  ! alpha-beta
2104  CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, &
2105  eri_fcidump_print(iw, 1, norb + 1), 1, 2)
2106  CALL eri_checksum%set(1, norb + 1)
2107  CALL active_space_env%eri%eri_foreach(2, active_space_env%active_orbitals, eri_checksum, 1, 2)
2108  ! beta-beta
2109  CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, &
2110  eri_fcidump_print(iw, norb + 1, norb + 1), 2, 2)
2111  CALL eri_checksum%set(norb + 1, norb + 1)
2112  CALL active_space_env%eri%eri_foreach(3, active_space_env%active_orbitals, eri_checksum, 2, 2)
2113  ! Print integrals: Fij
2114  ! alpha
2115  nmo = active_space_env%eri%norb
2116  ALLOCATE (fmat(nmo, nmo))
2117  CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(1), fmat)
2118  IF (iw > 0) THEN
2119  i3 = 0; i4 = 0
2120  DO m1 = 1, norb
2121  i1 = active_space_env%active_orbitals(m1, 1)
2122  DO m2 = m1, norb
2123  i2 = active_space_env%active_orbitals(m2, 1)
2124  checksum = checksum + abs(fmat(i1, i2))
2125  WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1, m2, i3, i4
2126  END DO
2127  END DO
2128  END IF
2129  DEALLOCATE (fmat)
2130  ! beta
2131  ALLOCATE (fmat(nmo, nmo))
2132  CALL replicate_and_symmetrize_matrix(nmo, active_space_env%fock_sub(2), fmat)
2133  IF (iw > 0) THEN
2134  i3 = 0; i4 = 0
2135  DO m1 = 1, SIZE(active_space_env%active_orbitals, 1)
2136  i1 = active_space_env%active_orbitals(m1, 2)
2137  DO m2 = m1, SIZE(active_space_env%active_orbitals, 1)
2138  i2 = active_space_env%active_orbitals(m2, 2)
2139  checksum = checksum + abs(fmat(i1, i2))
2140  WRITE (iw, "(ES23.16,4I4)") fmat(i1, i2), m1 + norb, m2 + norb, i3, i4
2141  END DO
2142  END DO
2143  END IF
2144  DEALLOCATE (fmat)
2145  ! Print energy
2146  esub = active_space_env%energy_inactive
2147  i1 = 0; i2 = 0; i3 = 0; i4 = 0
2148  checksum = checksum + abs(esub)
2149  IF (iw > 0) WRITE (iw, "(ES23.16,4I4)") esub, i1, i2, i3, i4
2150  END associate
2151  END IF
2152  !
2153  CALL cp_print_key_finished_output(iw, logger, as_input, "FCIDUMP")
2154 
2155  !>>
2156  iw = cp_logger_get_default_io_unit(logger)
2157  IF (iw > 0) WRITE (iw, '(T4,A,T66,F12.8)') "FCIDUMP| Checksum:", eri_checksum%checksum + checksum
2158  !<<
2159 
2160  END SUBROUTINE fcidump
2161 
2162 ! **************************************************************************************************
2163 !> \brief replicate and symmetrize a matrix
2164 !> \param norb the number of orbitals
2165 !> \param distributed_matrix ...
2166 !> \param replicated_matrix ...
2167 ! **************************************************************************************************
2168  SUBROUTINE replicate_and_symmetrize_matrix(norb, distributed_matrix, replicated_matrix)
2169  INTEGER, INTENT(IN) :: norb
2170  TYPE(cp_fm_type), INTENT(IN) :: distributed_matrix
2171  REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: replicated_matrix
2172 
2173  INTEGER :: i1, i2
2174  REAL(dp) :: mval
2175 
2176  replicated_matrix(:, :) = 0.0_dp
2177  DO i1 = 1, norb
2178  DO i2 = i1, norb
2179  CALL cp_fm_get_element(distributed_matrix, i1, i2, mval)
2180  replicated_matrix(i1, i2) = mval
2181  replicated_matrix(i2, i1) = mval
2182  END DO
2183  END DO
2184  END SUBROUTINE replicate_and_symmetrize_matrix
2185 
2186 ! **************************************************************************************************
2187 !> \brief Calculates active space Fock matrix and inactive energy
2188 !> \param active_space_env ...
2189 !> \par History
2190 !> 06.2016 created [JGH]
2191 ! **************************************************************************************************
2192  SUBROUTINE subspace_fock_matrix(active_space_env)
2193 
2194  TYPE(active_space_type), POINTER :: active_space_env
2195 
2196  INTEGER :: i1, i2, is, norb, nspins
2197  REAL(kind=dp) :: eeri, eref, esub, mval
2198  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ks_a_mat, ks_a_ref, ks_b_mat, ks_b_ref, &
2199  ks_mat, ks_ref, p_a_mat, p_b_mat, p_mat
2200  TYPE(cp_fm_type), POINTER :: matrix, mo_coef
2201  TYPE(dbcsr_csr_type), POINTER :: eri, eri_aa, eri_ab, eri_bb
2202 
2203  eref = active_space_env%energy_ref
2204  nspins = active_space_env%nspins
2205 
2206  IF (nspins == 1) THEN
2207  CALL get_mo_set(active_space_env%mos_active(1), nmo=norb, mo_coeff=mo_coef)
2208  !
2209  ! Loop over ERI, calculate subspace HF energy and Fock matrix
2210  !
2211  ! replicate KS, Core, and P matrices
2212  ALLOCATE (ks_mat(norb, norb), ks_ref(norb, norb), p_mat(norb, norb))
2213  ks_ref = 0.0_dp
2214 
2215  ! ks_mat contains the KS/Fock matrix (of full density) projected onto the AS MO subspace (f_ref in eq. 19)
2216  CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_mat)
2217  CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_mat)
2218 
2219  ! compute ks_ref = V_H[rho^A] + V_HFX[rho^A]
2220  eri => active_space_env%eri%eri(1)%csr_mat
2221  CALL build_subspace_fock_matrix(active_space_env%active_orbitals, eri, p_mat, ks_ref, active_space_env%eri%method)
2222 
2223  ! compute eeri = E_H[rho^A] + E_HFX[rho^A] as
2224  ! eeri = 1/2 * (SUM_pq (V_H[rho^A] + V_HFX[rho^A])_pq * D^A_pq)
2225  eeri = 0.5_dp*sum(ks_ref*p_mat)
2226 
2227  ! now calculate the inactive energy acoording to eq. 19, that is
2228  ! esub = E^I = E_ref - f_ref .* D^A + E_H[rho^A] + E_HFX[rho^A]
2229  ! where f^ref = ks_mat, which is the KS/Fock matrix in MO basis, transformed previously
2230  ! and is equal to ks_mat = h^0 + V_core + V_H[rho] + V_HFX[rho]
2231  esub = eref - sum(ks_mat(1:norb, 1:norb)*p_mat(1:norb, 1:norb)) + eeri
2232 
2233  ! reuse ks_mat to store f^I = f^ref - (V_H[rho^A] + V_HFX[rho^A]) according to eq. 20
2234  ks_mat(1:norb, 1:norb) = ks_mat(1:norb, 1:norb) - ks_ref(1:norb, 1:norb)
2235  ! this is now the embedding potential for the AS calculation!
2236 
2237  active_space_env%energy_inactive = esub
2238 
2239  CALL cp_fm_release(active_space_env%fock_sub)
2240  ALLOCATE (active_space_env%fock_sub(nspins))
2241  DO is = 1, nspins
2242  matrix => active_space_env%ks_sub(is)
2243  CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2244  name="Active Fock operator")
2245  END DO
2246  matrix => active_space_env%fock_sub(1)
2247  DO i1 = 1, norb
2248  DO i2 = 1, norb
2249  mval = ks_mat(i1, i2)
2250  CALL cp_fm_set_element(matrix, i1, i2, mval)
2251  END DO
2252  END DO
2253  ELSE
2254 
2255  CALL get_mo_set(active_space_env%mos_active(1), nmo=norb)
2256  !
2257  ! Loop over ERI, calculate subspace HF energy and Fock matrix
2258  !
2259  ! replicate KS, Core, and P matrices
2260  ALLOCATE (ks_a_mat(norb, norb), ks_b_mat(norb, norb), &
2261  & ks_a_ref(norb, norb), ks_b_ref(norb, norb), &
2262  & p_a_mat(norb, norb), p_b_mat(norb, norb))
2263  ks_a_ref(:, :) = 0.0_dp; ks_b_ref(:, :) = 0.0_dp
2264 
2265  CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(1), p_a_mat)
2266  CALL replicate_and_symmetrize_matrix(norb, active_space_env%p_active(2), p_b_mat)
2267  CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(1), ks_a_mat)
2268  CALL replicate_and_symmetrize_matrix(norb, active_space_env%ks_sub(2), ks_b_mat)
2269  !
2270  !
2271  eri_aa => active_space_env%eri%eri(1)%csr_mat
2272  eri_ab => active_space_env%eri%eri(2)%csr_mat
2273  eri_bb => active_space_env%eri%eri(3)%csr_mat
2274  CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, &
2275  tr_mixed_eri=.false., eri_method=active_space_env%eri%method)
2276  CALL build_subspace_spin_fock_matrix(active_space_env%active_orbitals, eri_bb, eri_ab, p_b_mat, p_a_mat, ks_b_ref, &
2277  tr_mixed_eri=.true., eri_method=active_space_env%eri%method)
2278  !
2279  ! calculate energy
2280  eeri = 0.0_dp
2281  eeri = 0.5_dp*(sum(ks_a_ref*p_a_mat) + sum(ks_b_ref*p_b_mat))
2282  esub = eref - sum(ks_a_mat*p_a_mat) - sum(ks_b_mat*p_b_mat) + eeri
2283  ks_a_mat(:, :) = ks_a_mat(:, :) - ks_a_ref(:, :)
2284  ks_b_mat(:, :) = ks_b_mat(:, :) - ks_b_ref(:, :)
2285  !
2286  active_space_env%energy_inactive = esub
2287  !
2288  CALL cp_fm_release(active_space_env%fock_sub)
2289  ALLOCATE (active_space_env%fock_sub(nspins))
2290  DO is = 1, nspins
2291  matrix => active_space_env%ks_sub(is)
2292  CALL cp_fm_create(active_space_env%fock_sub(is), matrix%matrix_struct, &
2293  name="Active Fock operator")
2294  END DO
2295 
2296  matrix => active_space_env%fock_sub(1)
2297  DO i1 = 1, norb
2298  DO i2 = 1, norb
2299  mval = ks_a_mat(i1, i2)
2300  CALL cp_fm_set_element(matrix, i1, i2, mval)
2301  END DO
2302  END DO
2303  matrix => active_space_env%fock_sub(2)
2304  DO i1 = 1, norb
2305  DO i2 = 1, norb
2306  mval = ks_b_mat(i1, i2)
2307  CALL cp_fm_set_element(matrix, i1, i2, mval)
2308  END DO
2309  END DO
2310 
2311  END IF
2312 
2313  END SUBROUTINE subspace_fock_matrix
2314 
2315 ! **************************************************************************************************
2316 !> \brief build subspace fockian
2317 !> \param active_orbitals the active orbital indices
2318 !> \param eri two electon integrals in MO
2319 !> \param p_mat density matrix
2320 !> \param ks_ref fockian matrix
2321 !> \param eri_method ...
2322 ! **************************************************************************************************
2323  SUBROUTINE build_subspace_fock_matrix(active_orbitals, eri, p_mat, ks_ref, eri_method)
2324  INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2325  TYPE(dbcsr_csr_type), INTENT(IN) :: eri
2326  REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_mat
2327  REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_ref
2328  INTEGER, INTENT(IN) :: eri_method
2329 
2330  INTEGER :: i1, i12, i12l, i2, i3, i34, i34l, i4, &
2331  irptr, m1, m2, nindex, nmo_total, norb
2332  INTEGER, DIMENSION(2) :: irange
2333  REAL(dp) :: erint
2334  TYPE(mp_comm_type) :: mp_group
2335 
2336  ! Nothing to do
2337  norb = SIZE(active_orbitals, 1)
2338  nmo_total = SIZE(p_mat, 1)
2339  nindex = (nmo_total*(nmo_total + 1))/2
2340  CALL mp_group%set_handle(eri%mp_group%get_handle())
2341  IF (eri_method == eri_method_gpw_ht) THEN
2342  irange = [1, nindex]
2343  ELSE
2344  irange = get_irange_csr(nindex, mp_group)
2345  END IF
2346  DO m1 = 1, norb
2347  i1 = active_orbitals(m1, 1)
2348  DO m2 = m1, norb
2349  i2 = active_orbitals(m2, 1)
2350  i12 = csr_idx_to_combined(i1, i2, nmo_total)
2351  IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2352  i12l = i12 - irange(1) + 1
2353  irptr = eri%rowptr_local(i12l) - 1
2354  DO i34l = 1, eri%nzerow_local(i12l)
2355  i34 = eri%colind_local(irptr + i34l)
2356  CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2357  erint = eri%nzval_local%r_dp(irptr + i34l)
2358  ! Coulomb
2359  ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2360  IF (i3 /= i4) THEN
2361  ks_ref(i1, i2) = ks_ref(i1, i2) + erint*p_mat(i3, i4)
2362  END IF
2363  IF (i12 /= i34) THEN
2364  ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2365  IF (i1 /= i2) THEN
2366  ks_ref(i3, i4) = ks_ref(i3, i4) + erint*p_mat(i1, i2)
2367  END IF
2368  END IF
2369  ! Exchange
2370  erint = -0.5_dp*erint
2371  ks_ref(i1, i3) = ks_ref(i1, i3) + erint*p_mat(i2, i4)
2372  IF (i1 /= i2) THEN
2373  ks_ref(i2, i3) = ks_ref(i2, i3) + erint*p_mat(i1, i4)
2374  END IF
2375  IF (i3 /= i4) THEN
2376  ks_ref(i1, i4) = ks_ref(i1, i4) + erint*p_mat(i2, i3)
2377  END IF
2378  IF (i1 /= i2 .AND. i3 /= i4) THEN
2379  ks_ref(i2, i4) = ks_ref(i2, i4) + erint*p_mat(i1, i3)
2380  END IF
2381  END DO
2382  END IF
2383  END DO
2384  END DO
2385  !
2386  DO m1 = 1, norb
2387  i1 = active_orbitals(m1, 1)
2388  DO m2 = m1, norb
2389  i2 = active_orbitals(m2, 1)
2390  ks_ref(i2, i1) = ks_ref(i1, i2)
2391  END DO
2392  END DO
2393  CALL mp_group%sum(ks_ref)
2394 
2395  END SUBROUTINE build_subspace_fock_matrix
2396 
2397 ! **************************************************************************************************
2398 !> \brief build subspace fockian for unrestricted spins
2399 !> \param active_orbitals the active orbital indices
2400 !> \param eri_aa two electon integrals in MO with parallel spins
2401 !> \param eri_ab two electon integrals in MO with anti-parallel spins
2402 !> \param p_a_mat density matrix for up-spin
2403 !> \param p_b_mat density matrix for down-spin
2404 !> \param ks_a_ref fockian matrix for up-spin
2405 !> \param tr_mixed_eri boolean to indicate Coulomb interaction alignment
2406 !> \param eri_method ...
2407 ! **************************************************************************************************
2408  SUBROUTINE build_subspace_spin_fock_matrix(active_orbitals, eri_aa, eri_ab, p_a_mat, p_b_mat, ks_a_ref, tr_mixed_eri, eri_method)
2409  INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
2410  TYPE(dbcsr_csr_type), INTENT(IN) :: eri_aa, eri_ab
2411  REAL(dp), DIMENSION(:, :), INTENT(IN) :: p_a_mat, p_b_mat
2412  REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ks_a_ref
2413  LOGICAL, INTENT(IN) :: tr_mixed_eri
2414  INTEGER, INTENT(IN) :: eri_method
2415 
2416  INTEGER :: i1, i12, i12l, i2, i3, i34, i34l, i4, &
2417  irptr, m1, m2, nindex, nmo_total, &
2418  norb, spin1, spin2
2419  INTEGER, DIMENSION(2) :: irange
2420  REAL(dp) :: erint
2421  TYPE(mp_comm_type) :: mp_group
2422 
2423  norb = SIZE(active_orbitals, 1)
2424  nmo_total = SIZE(p_a_mat, 1)
2425  nindex = (nmo_total*(nmo_total + 1))/2
2426  CALL mp_group%set_handle(eri_aa%mp_group%get_handle())
2427  IF (eri_method == eri_method_gpw_ht) THEN
2428  irange = [1, nindex]
2429  ELSE
2430  irange = get_irange_csr(nindex, mp_group)
2431  END IF
2432  IF (tr_mixed_eri) THEN
2433  spin1 = 2
2434  spin2 = 1
2435  ELSE
2436  spin1 = 1
2437  spin2 = 2
2438  END IF
2439  DO m1 = 1, norb
2440  i1 = active_orbitals(m1, spin1)
2441  DO m2 = m1, norb
2442  i2 = active_orbitals(m2, spin1)
2443  i12 = csr_idx_to_combined(i1, i2, nmo_total)
2444  IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2445  i12l = i12 - irange(1) + 1
2446  irptr = eri_aa%rowptr_local(i12l) - 1
2447  DO i34l = 1, eri_aa%nzerow_local(i12l)
2448  i34 = eri_aa%colind_local(irptr + i34l)
2449  CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2450  erint = eri_aa%nzval_local%r_dp(irptr + i34l)
2451  ! Coulomb
2452  !F_ij += (ij|kl)*d_kl
2453  ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_a_mat(i3, i4)
2454  IF (i12 /= i34) THEN
2455  !F_kl += (ij|kl)*d_ij
2456  ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_a_mat(i1, i2)
2457  END IF
2458  ! Exchange
2459  erint = -1.0_dp*erint
2460  !F_ik -= (ij|kl)*d_jl
2461  ks_a_ref(i1, i3) = ks_a_ref(i1, i3) + erint*p_a_mat(i2, i4)
2462  IF (i1 /= i2) THEN
2463  !F_jk -= (ij|kl)*d_il
2464  ks_a_ref(i2, i3) = ks_a_ref(i2, i3) + erint*p_a_mat(i1, i4)
2465  END IF
2466  IF (i3 /= i4) THEN
2467  !F_il -= (ij|kl)*d_jk
2468  ks_a_ref(i1, i4) = ks_a_ref(i1, i4) + erint*p_a_mat(i2, i3)
2469  END IF
2470  IF (i1 /= i2 .AND. i3 /= i4) THEN
2471  !F_jl -= (ij|kl)*d_ik
2472  ks_a_ref(i2, i4) = ks_a_ref(i2, i4) + erint*p_a_mat(i1, i3)
2473  END IF
2474  END DO
2475  END IF
2476  END DO
2477  END DO
2478  !
2479 
2480  CALL mp_group%set_handle(eri_ab%mp_group%get_handle())
2481  IF (eri_method == eri_method_gpw_ht) THEN
2482  irange = [1, nindex]
2483  ELSE
2484  irange = get_irange_csr(nindex, mp_group)
2485  END IF
2486  DO m1 = 1, norb
2487  i1 = active_orbitals(m1, 1)
2488  DO m2 = m1, norb
2489  i2 = active_orbitals(m2, 1)
2490  i12 = csr_idx_to_combined(i1, i2, nmo_total)
2491  IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
2492  i12l = i12 - irange(1) + 1
2493  irptr = eri_ab%rowptr_local(i12l) - 1
2494  DO i34l = 1, eri_ab%nzerow_local(i12l)
2495  i34 = eri_ab%colind_local(irptr + i34l)
2496  CALL csr_idx_from_combined(i34, nmo_total, i3, i4)
2497  erint = eri_ab%nzval_local%r_dp(irptr + i34l)
2498  ! Coulomb
2499  IF (tr_mixed_eri) THEN
2500  !F_kl += (kl beta|ij alpha )*d_alpha_ij
2501  ks_a_ref(i3, i4) = ks_a_ref(i3, i4) + erint*p_b_mat(i1, i2)
2502  ELSE
2503  !F_ij += (ij alpha|kl beta )*d_beta_kl
2504  ks_a_ref(i1, i2) = ks_a_ref(i1, i2) + erint*p_b_mat(i3, i4)
2505  END IF
2506  END DO
2507  END IF
2508  END DO
2509  END DO
2510  !
2511  DO m1 = 1, norb
2512  i1 = active_orbitals(m1, spin1)
2513  DO m2 = m1, norb
2514  i2 = active_orbitals(m2, spin1)
2515  ks_a_ref(i2, i1) = ks_a_ref(i1, i2)
2516  END DO
2517  END DO
2518  CALL mp_group%set_handle(eri_aa%mp_group%get_handle())
2519  CALL mp_group%sum(ks_a_ref)
2520 
2521  END SUBROUTINE build_subspace_spin_fock_matrix
2522 
2523 ! **************************************************************************************************
2524 !> \brief Creates a local basis
2525 !> \param pro_basis_set ...
2526 !> \param zval ...
2527 !> \param ishell ...
2528 !> \param nshell ...
2529 !> \param lnam ...
2530 !> \par History
2531 !> 05.2016 created [JGH]
2532 ! **************************************************************************************************
2533  SUBROUTINE create_pro_basis(pro_basis_set, zval, ishell, nshell, lnam)
2534  TYPE(gto_basis_set_type), POINTER :: pro_basis_set
2535  INTEGER, INTENT(IN) :: zval, ishell
2536  INTEGER, DIMENSION(:), INTENT(IN) :: nshell
2537  CHARACTER(len=*), DIMENSION(:), INTENT(IN) :: lnam
2538 
2539  CHARACTER(len=6), DIMENSION(:), POINTER :: sym
2540  INTEGER :: i, l, nj
2541  INTEGER, DIMENSION(4, 7) :: ne
2542  INTEGER, DIMENSION(:), POINTER :: lq, nq
2543  REAL(kind=dp), DIMENSION(:), POINTER :: zet
2544  TYPE(sto_basis_set_type), POINTER :: sto_basis_set
2545 
2546  cpassert(.NOT. ASSOCIATED(pro_basis_set))
2547  NULLIFY (sto_basis_set)
2548 
2549  ! electronic configuration
2550  ne = 0
2551  DO l = 1, 4 !lq(1)+1
2552  nj = 2*(l - 1) + 1
2553  DO i = l, 7 ! nq(1)
2554  ne(l, i) = ptable(zval)%e_conv(l - 1) - 2*nj*(i - l)
2555  ne(l, i) = max(ne(l, i), 0)
2556  ne(l, i) = min(ne(l, i), 2*nj)
2557  END DO
2558  END DO
2559  ALLOCATE (nq(ishell), lq(ishell), zet(ishell), sym(ishell))
2560  DO i = 1, ishell
2561  nq(i) = nshell(i)
2562  SELECT CASE (lnam(i))
2563  CASE ('S', 's')
2564  lq(i) = 0
2565  CASE ('P', 'p')
2566  lq(i) = 1
2567  CASE ('D', 'd')
2568  lq(i) = 2
2569  CASE ('F', 'f')
2570  lq(i) = 3
2571  CASE DEFAULT
2572  cpabort("Wrong l QN")
2573  END SELECT
2574  sym(i) = lnam(i)
2575  zet(i) = srules(zval, ne, nq(1), lq(1))
2576  END DO
2577  CALL allocate_sto_basis_set(sto_basis_set)
2578  CALL set_sto_basis_set(sto_basis_set, nshell=1, nq=nq, lq=lq, zet=zet, symbol=sym)
2579  CALL create_gto_from_sto_basis(sto_basis_set, pro_basis_set, 6)
2580  pro_basis_set%norm_type = 2
2581  CALL init_orb_basis_set(pro_basis_set)
2582  CALL deallocate_sto_basis_set(sto_basis_set)
2583 
2584  END SUBROUTINE create_pro_basis
2585 
2586 ! **************************************************************************************************
2587 !> \brief Update the density matrix in AO basis with the active density contribution
2588 !> \param active_space_env the active space environment
2589 !> \param rho_ao the density matrix in AO basis
2590 ! **************************************************************************************************
2591  SUBROUTINE update_density_ao(active_space_env, rho_ao)
2592  TYPE(active_space_type), POINTER :: active_space_env
2593  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2594 
2595  INTEGER :: ispin, nao, nmo, nspins
2596  TYPE(cp_fm_type) :: r, u
2597  TYPE(cp_fm_type), POINTER :: c_active, p_active_mo
2598  TYPE(dbcsr_type), POINTER :: p_inactive_ao
2599  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2600 
2601  ! Transform the AS density matrix P_MO to the atomic orbital basis,
2602  ! this is simply C * P_MO * C^T
2603  nspins = active_space_env%nspins
2604  mos_active => active_space_env%mos_active
2605  DO ispin = 1, nspins
2606  ! size of p_inactive_ao is (nao x nao)
2607  p_inactive_ao => active_space_env%pmat_inactive(ispin)%matrix
2608 
2609  ! copy p_inactive_ao to rho_ao
2610  CALL dbcsr_copy(rho_ao(ispin)%matrix, p_inactive_ao)
2611 
2612  ! size of p_active_mo is (nmo x nmo)
2613  p_active_mo => active_space_env%p_active(ispin)
2614 
2615  ! calculate R = p_mo
2616  CALL cp_fm_create(r, p_active_mo%matrix_struct)
2617  CALL cp_fm_to_fm(p_active_mo, r)
2618 
2619  ! calculate U = C * p_mo
2620  CALL get_mo_set(mos_active(ispin), mo_coeff=c_active, nao=nao, nmo=nmo)
2621  CALL cp_fm_create(u, c_active%matrix_struct)
2622  CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, c_active, r, 0.0_dp, u)
2623 
2624  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(ispin)%matrix, &
2625  matrix_v=u, matrix_g=c_active, ncol=nmo, alpha=1.0_dp)
2626 
2627  CALL cp_fm_release(r)
2628  CALL cp_fm_release(u)
2629  END DO
2630 
2631  END SUBROUTINE update_density_ao
2632 
2633 ! **************************************************************************************************
2634 !> \brief Print each value on the master node
2635 !> \param this object reference
2636 !> \param i i-index
2637 !> \param j j-index
2638 !> \param k k-index
2639 !> \param l l-index
2640 !> \param val value of the integral at (i,j,k.l)
2641 !> \return always true to dump all integrals
2642 ! **************************************************************************************************
2643  LOGICAL FUNCTION eri_fcidump_print_func(this, i, j, k, l, val) RESULT(cont)
2644  CLASS(eri_fcidump_print), INTENT(inout) :: this
2645  INTEGER, INTENT(in) :: i, j, k, l
2646  REAL(kind=dp), INTENT(in) :: val
2647 
2648  ! write to the actual file only on the master
2649  IF (this%unit_nr > 0) THEN
2650  WRITE (this%unit_nr, "(ES23.16,4I4)") val, i + this%bra_start - 1, j + this%bra_start - 1, &
2651  & k + this%ket_start - 1, l + this%ket_start - 1
2652  END IF
2653 
2654  cont = .true.
2655  END FUNCTION eri_fcidump_print_func
2656 
2657 ! **************************************************************************************************
2658 !> \brief checksum each value on the master node
2659 !> \param this object reference
2660 !> \param i i-index
2661 !> \param j j-index
2662 !> \param k k-index
2663 !> \param l l-index
2664 !> \param val value of the integral at (i,j,k.l)
2665 !> \return always true to dump all integrals
2666 ! **************************************************************************************************
2667  LOGICAL FUNCTION eri_fcidump_checksum_func(this, i, j, k, l, val) RESULT(cont)
2668  CLASS(eri_fcidump_checksum), INTENT(inout) :: this
2669  INTEGER, INTENT(in) :: i, j, k, l
2670  REAL(kind=dp), INTENT(in) :: val
2671  mark_used(i)
2672  mark_used(j)
2673  mark_used(k)
2674  mark_used(l)
2675 
2676  this%checksum = this%checksum + abs(val)
2677 
2678  cont = .true.
2679  END FUNCTION eri_fcidump_checksum_func
2680 
2681 ! **************************************************************************************************
2682 !> \brief Update active space density matrix from a fortran array
2683 !> \param p_act_mo density matrix in active space MO basis
2684 !> \param active_space_env active space environment
2685 !> \param ispin spin index
2686 !> \author Vladimir Rybkin
2687 ! **************************************************************************************************
2688  SUBROUTINE update_active_density(p_act_mo, active_space_env, ispin)
2689  REAL(kind=dp), DIMENSION(:) :: p_act_mo
2690  TYPE(active_space_type), POINTER :: active_space_env
2691  INTEGER :: ispin
2692 
2693  INTEGER :: i1, i2, m1, m2, nmo_active
2694  REAL(kind=dp) :: mval
2695  TYPE(cp_fm_type), POINTER :: p_active
2696 
2697  p_active => active_space_env%p_active(ispin)
2698  nmo_active = active_space_env%nmo_active
2699 
2700  DO i1 = 1, nmo_active
2701  m1 = active_space_env%active_orbitals(i1, ispin)
2702  DO i2 = 1, nmo_active
2703  m2 = active_space_env%active_orbitals(i2, ispin)
2704  mval = p_act_mo(i2 + (i1 - 1)*nmo_active)
2705  CALL cp_fm_set_element(p_active, m1, m2, mval)
2706  END DO
2707  END DO
2708 
2709  END SUBROUTINE update_active_density
2710 
2711 ! **************************************************************************************************
2712 !> \brief ...
2713 !> \param qs_env ...
2714 !> \param active_space_env ...
2715 !> \param as_input ...
2716 ! **************************************************************************************************
2717  SUBROUTINE rsdft_embedding(qs_env, active_space_env, as_input)
2718  TYPE(qs_environment_type), POINTER :: qs_env
2719  TYPE(active_space_type), POINTER :: active_space_env
2720  TYPE(section_vals_type), POINTER :: as_input
2721 
2722  CHARACTER(len=*), PARAMETER :: routinen = 'rsdft_embedding'
2723  INTEGER :: handle
2724 
2725 #ifdef __NO_SOCKETS
2726  CALL timeset(routinen, handle)
2727  cpabort("CP2K was compiled with the __NO_SOCKETS option!")
2728  mark_used(qs_env)
2729  mark_used(active_space_env)
2730  mark_used(as_input)
2731 #else
2732 
2733  INTEGER :: iw, client_fd, socket_fd, iter, max_iter
2734  LOGICAL :: converged, do_scf_embedding, ionode
2735  REAL(kind=dp) :: alpha, delta_e, energy_corr, energy_new, &
2736  energy_old, energy_scf, eps_iter, t1, &
2737  t2
2738  TYPE(cp_logger_type), POINTER :: logger
2739  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
2740  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
2741  TYPE(mp_para_env_type), POINTER :: para_env
2742  TYPE(qs_energy_type), POINTER :: energy
2743  TYPE(qs_rho_type), POINTER :: rho
2744 
2745  CALL timeset(routinen, handle)
2746 
2747  t1 = m_walltime()
2748 
2749  logger => cp_get_default_logger()
2750  iw = cp_logger_get_default_io_unit(logger)
2751 
2752  CALL get_qs_env(qs_env, para_env=para_env)
2753  ionode = para_env%is_source()
2754 
2755  ! get info from the input
2756  CALL section_vals_val_get(as_input, "SCF_EMBEDDING", l_val=do_scf_embedding)
2757  active_space_env%do_scf_embedding = do_scf_embedding
2758  CALL section_vals_val_get(as_input, "MAX_ITER", i_val=max_iter)
2759  CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
2760  alpha = 0.0
2761 
2762  ! create the socket and wait for the client to connect
2763  CALL initialize_socket(socket_fd, client_fd, as_input, ionode)
2764  CALL para_env%sync()
2765 
2766  ! send two-electron integrals to the client
2767  CALL send_eri_to_client(client_fd, active_space_env, para_env)
2768 
2769  ! get pointer to density in ao basis
2770  CALL get_qs_env(qs_env, rho=rho, energy=energy)
2771  CALL qs_rho_get(rho, rho_ao=rho_ao)
2772 
2773  IF ((iw > 0)) THEN
2774  WRITE (unit=iw, fmt="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
2775  "Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", repeat("-", 78)
2776  END IF
2777  ! CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
2778 
2779  iter = 0
2780  converged = .false.
2781  ! store the scf energy
2782  energy_scf = active_space_env%energy_ref
2783  energy_new = energy_scf
2784  mos_active => active_space_env%mos_active
2785  ! CALL set_qs_env(qs_env, active_space=active_space_env)
2786 
2787  ! start the self-consistent embedding loop
2788  DO WHILE (iter < max_iter)
2789  iter = iter + 1
2790 
2791  ! send V_emb and E_ina to the active space solver and update
2792  ! the active space environment with the new active energy and density
2793  CALL send_fock_to_client(client_fd, active_space_env, para_env)
2794 
2795  ! update energies
2796  energy_old = energy_new
2797  energy_new = active_space_env%energy_total
2798  energy_corr = energy_new - energy_scf
2799  delta_e = energy_new - energy_old
2800 
2801  ! get timer
2802  t2 = m_walltime()
2803  ! print out progress
2804  IF ((iw > 0)) THEN
2805  WRITE (unit=iw, &
2806  fmt="(T3,I4,T11,A,T21,F4.2,T28,F18.10,T49,F18.10,T70,ES11.2)") &
2807  iter, 'P_Mix', t2 - t1, energy_corr, energy_new, delta_e
2808  END IF
2809 
2810  ! update total density in AO basis with the AS contribution
2811  CALL update_density_ao(active_space_env, rho_ao) ! rho_ao is updated
2812 
2813  ! calculate F_ks in AO basis (which contains Vxc) with the new density
2814  qs_env%requires_matrix_vxc = .true.
2815  CALL qs_rho_update_rho(rho, qs_env) ! updates rho_r and rho_g using rho_ao
2816  CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.) ! set flags about the change
2817  CALL qs_ks_update_qs_env(qs_env) ! this call actually calculates F_ks
2818 
2819  ! update the reference energy
2820  active_space_env%energy_ref = energy%total
2821 
2822  ! transform KS/Fock, Vxc and Hcore from AO to MO basis
2823  CALL calculate_operators(mos_active, qs_env, active_space_env)
2824 
2825  ! calculate the new inactive energy and embedding potential
2826  CALL subspace_fock_matrix(active_space_env)
2827 
2828  ! check if it is a one-shot correction
2829  IF (.NOT. active_space_env%do_scf_embedding) THEN
2830  IF (iw > 0) THEN
2831  WRITE (unit=iw, fmt="(/,T3,A,I5,A/)") &
2832  "*** one-shot embedding correction finished ***"
2833  END IF
2834  converged = .true.
2835  EXIT
2836  ! check for convergence
2837  ELSEIF (abs(delta_e) <= eps_iter) THEN
2838  IF (iw > 0) THEN
2839  WRITE (unit=iw, fmt="(/,T3,A,I5,A/)") &
2840  "*** rsDFT embedding run converged in ", iter, " iteration(s) ***"
2841  END IF
2842  converged = .true.
2843  EXIT
2844  END IF
2845 
2846  t1 = m_walltime()
2847  END DO
2848 
2849  IF (.NOT. converged) THEN
2850  IF (iw > 0) THEN
2851  WRITE (unit=iw, fmt="(/,T3,A,I5,A/)") &
2852  "*** rsDFT embedding did not converged after ", iter, " iteration(s) ***"
2853  END IF
2854  END IF
2855 
2856  ! update qs total energy to the final embedding energy
2857  energy%total = active_space_env%energy_total
2858 
2859  CALL finalize_socket(socket_fd, client_fd, as_input, ionode)
2860  CALL para_env%sync()
2861 #endif
2862 
2863  CALL timestop(handle)
2864 
2865  END SUBROUTINE rsdft_embedding
2866 
2867 #ifndef __NO_SOCKETS
2868 ! **************************************************************************************************
2869 !> \brief Creates the socket, spawns the client and connects to it
2870 !> \param socket_fd the socket file descriptor
2871 !> \param client_fd the client file descriptor
2872 !> \param as_input active space inpute section
2873 !> \param ionode logical flag indicating if the process is the master
2874 ! **************************************************************************************************
2875  SUBROUTINE initialize_socket(socket_fd, client_fd, as_input, ionode)
2876  INTEGER, INTENT(OUT) :: socket_fd, client_fd
2877  TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
2878  LOGICAL, INTENT(IN) :: ionode
2879 
2880  CHARACTER(len=*), PARAMETER :: routinen = 'initialize_socket'
2881  INTEGER, PARAMETER :: backlog = 10
2882 
2883  CHARACTER(len=default_path_length) :: hostname
2884  INTEGER :: handle, iw, port, protocol
2885  LOGICAL :: inet
2886  TYPE(cp_logger_type), POINTER :: logger
2887 
2888  CALL timeset(routinen, handle)
2889 
2890  logger => cp_get_default_logger()
2891  iw = cp_logger_get_default_io_unit(logger)
2892 
2893  ! protocol == 0 for UNIX, protocol > 0 for INET
2894  CALL section_vals_val_get(as_input, "SOCKET%INET", l_val=inet)
2895  IF (inet) THEN
2896  protocol = 1
2897  ELSE
2898  protocol = 0
2899  END IF
2900  CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
2901  CALL section_vals_val_get(as_input, "SOCKET%PORT", i_val=port)
2902 
2903  IF (ionode) THEN
2904  CALL open_bind_socket(socket_fd, protocol, port, trim(hostname)//c_null_char)
2905  WRITE (iw, '(/,T3,A,A)') "@SERVER: Created socket with address ", trim(hostname)
2906  CALL listen_socket(socket_fd, backlog)
2907 
2908  ! wait until a connetion request arrives
2909  WRITE (iw, '(T3,A)') "@SERVER: Waiting for requests..."
2910  CALL accept_socket(socket_fd, client_fd)
2911  WRITE (iw, '(T3,A,I2)') "@SERVER: Accepted socket with fd ", client_fd
2912  END IF
2913 
2914  CALL timestop(handle)
2915 
2916  END SUBROUTINE initialize_socket
2917 
2918 ! **************************************************************************************************
2919 !> \brief Closes the connection to the socket and deletes the file
2920 !> \param socket_fd the socket file descriptor
2921 !> \param client_fd the client file descriptor
2922 !> \param as_input active space inpute section
2923 !> \param ionode logical flag indicating if the process is the master
2924 ! **************************************************************************************************
2925  SUBROUTINE finalize_socket(socket_fd, client_fd, as_input, ionode)
2926  INTEGER, INTENT(IN) :: socket_fd, client_fd
2927  TYPE(section_vals_type), INTENT(IN), POINTER :: as_input
2928  LOGICAL, INTENT(IN) :: ionode
2929 
2930  CHARACTER(len=*), PARAMETER :: routinen = 'finalize_socket'
2931  INTEGER, PARAMETER :: header_len = 12
2932 
2933  CHARACTER(len=default_path_length) :: hostname
2934  INTEGER :: handle
2935 
2936  CALL timeset(routinen, handle)
2937 
2938  CALL section_vals_val_get(as_input, "SOCKET%HOST", c_val=hostname)
2939 
2940  IF (ionode) THEN
2941  ! signal the client to quit
2942  CALL writebuffer(client_fd, "QUIT ", header_len)
2943  ! close the connection
2944  CALL close_socket(client_fd)
2945  CALL close_socket(socket_fd)
2946 
2947  ! delete the socket file
2948  IF (file_exists(trim(hostname))) THEN
2949  CALL remove_socket_file(trim(hostname)//c_null_char)
2950  END IF
2951  END IF
2952 
2953  CALL timestop(handle)
2954 
2955  END SUBROUTINE finalize_socket
2956 
2957 ! **************************************************************************************************
2958 !> \brief Sends the two-electron integrals to the client vie the socket
2959 !> \param client_fd the client file descriptor
2960 !> \param active_space_env active space environment
2961 !> \param para_env parallel environment
2962 ! **************************************************************************************************
2963  SUBROUTINE send_eri_to_client(client_fd, active_space_env, para_env)
2964  INTEGER, INTENT(IN) :: client_fd
2965  TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
2966  TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
2967 
2968  CHARACTER(len=*), PARAMETER :: routinen = 'send_eri_to_client'
2969  INTEGER, PARAMETER :: header_len = 12
2970 
2971  CHARACTER(len=default_string_length) :: header
2972  INTEGER :: handle, iw
2973  LOGICAL :: ionode
2974  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eri_aa, eri_ab, eri_bb
2975  TYPE(cp_logger_type), POINTER :: logger
2976 
2977  CALL timeset(routinen, handle)
2978 
2979  logger => cp_get_default_logger()
2980  iw = cp_logger_get_default_io_unit(logger)
2981  ionode = para_env%is_source()
2982 
2983  ! TODO: do we really need to allocate the arrays on every process?
2984  ALLOCATE (eri_aa(active_space_env%nmo_active**4))
2985  CALL eri_to_array(active_space_env%eri, eri_aa, active_space_env%active_orbitals, 1, 1)
2986  IF (active_space_env%nspins == 2) THEN
2987  ALLOCATE (eri_ab(active_space_env%nmo_active**4))
2988  CALL eri_to_array(active_space_env%eri, eri_ab, active_space_env%active_orbitals, 1, 2)
2989  ALLOCATE (eri_bb(active_space_env%nmo_active**4))
2990  CALL eri_to_array(active_space_env%eri, eri_bb, active_space_env%active_orbitals, 2, 2)
2991  END IF
2992 
2993  ! ask the status of the client
2994  IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
2995  DO
2996  header = ""
2997  CALL para_env%sync()
2998  IF (ionode) THEN
2999  ! IF (iw > 0) WRITE(iw, *) "@SERVER: Waiting for messages..."
3000  CALL readbuffer(client_fd, header, header_len)
3001  END IF
3002  CALL para_env%bcast(header, para_env%source)
3003 
3004  ! IF (iw > 0) WRITE(iw, *) "@SERVER: Message from client: ", TRIM(header)
3005 
3006  IF (trim(header) == "READY") THEN
3007  ! if the client is ready, send the data
3008  CALL para_env%sync()
3009  IF (ionode) THEN
3010  CALL writebuffer(client_fd, "TWOBODY ", header_len)
3011  CALL writebuffer(client_fd, active_space_env%nspins)
3012  CALL writebuffer(client_fd, active_space_env%nmo_active)
3013  CALL writebuffer(client_fd, active_space_env%nelec_active)
3014  CALL writebuffer(client_fd, active_space_env%multiplicity)
3015  ! send the alpha component
3016  CALL writebuffer(client_fd, eri_aa, SIZE(eri_aa))
3017  ! send the beta part for unrestricted calculations
3018  IF (active_space_env%nspins == 2) THEN
3019  CALL writebuffer(client_fd, eri_ab, SIZE(eri_ab))
3020  CALL writebuffer(client_fd, eri_bb, SIZE(eri_bb))
3021  END IF
3022  END IF
3023  ELSE IF (trim(header) == "RECEIVED") THEN
3024  EXIT
3025  END IF
3026  END DO
3027 
3028  DEALLOCATE (eri_aa)
3029  IF (active_space_env%nspins == 2) THEN
3030  DEALLOCATE (eri_ab)
3031  DEALLOCATE (eri_bb)
3032  END IF
3033 
3034  CALL para_env%sync()
3035 
3036  CALL timestop(handle)
3037 
3038  END SUBROUTINE send_eri_to_client
3039 
3040 ! **************************************************************************************************
3041 !> \brief Sends the one-electron embedding potential and the inactive energy to the client
3042 !> \param client_fd the client file descriptor
3043 !> \param active_space_env active space environment
3044 !> \param para_env parallel environment
3045 ! **************************************************************************************************
3046  SUBROUTINE send_fock_to_client(client_fd, active_space_env, para_env)
3047  INTEGER, INTENT(IN) :: client_fd
3048  TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
3049  TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
3050 
3051  CHARACTER(len=*), PARAMETER :: routinen = 'send_fock_to_client'
3052  INTEGER, PARAMETER :: header_len = 12
3053 
3054  CHARACTER(len=default_string_length) :: header
3055  INTEGER :: handle, iw
3056  LOGICAL :: debug, ionode
3057  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fock_a, fock_b, p_act_mo_a, p_act_mo_b
3058  TYPE(cp_logger_type), POINTER :: logger
3059 
3060  CALL timeset(routinen, handle)
3061 
3062  ! Set to .TRUE. to activate debug output
3063  debug = .false.
3064 
3065  logger => cp_get_default_logger()
3066  iw = cp_logger_get_default_io_unit(logger)
3067  ionode = para_env%is_source()
3068 
3069  ALLOCATE (p_act_mo_a(active_space_env%nmo_active**2))
3070  ALLOCATE (fock_a(active_space_env%nmo_active**2))
3071  IF (active_space_env%nspins == 2) THEN
3072  ALLOCATE (p_act_mo_b(active_space_env%nmo_active**2))
3073  ALLOCATE (fock_b(active_space_env%nmo_active**2))
3074  END IF
3075 
3076  ! get the fock matrix into Fortran arrays
3077  associate(act_indices => active_space_env%active_orbitals(:, 1))
3078  CALL subspace_matrix_to_array(active_space_env%fock_sub(1), fock_a, act_indices, act_indices)
3079  END associate
3080 
3081  IF (active_space_env%nspins == 2) THEN
3082  associate(act_indices => active_space_env%active_orbitals(:, 2))
3083  CALL subspace_matrix_to_array(active_space_env%fock_sub(2), fock_b, act_indices, act_indices)
3084  END associate
3085  END IF
3086 
3087  ! ask the status of the client
3088  IF (ionode) CALL writebuffer(client_fd, "STATUS ", header_len)
3089  DO
3090  header = ""
3091 
3092  CALL para_env%sync()
3093  IF (ionode) THEN
3094  IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Waiting for messages..."
3095  CALL readbuffer(client_fd, header, header_len)
3096  END IF
3097  CALL para_env%bcast(header, para_env%source)
3098 
3099  IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Message from client: ", trim(header)
3100 
3101  IF (trim(header) == "READY") THEN
3102  ! if the client is ready, send the data
3103  CALL para_env%sync()
3104  IF (ionode) THEN
3105  CALL writebuffer(client_fd, "ONEBODY ", header_len)
3106  CALL writebuffer(client_fd, active_space_env%energy_inactive)
3107  ! send the alpha component
3108  CALL writebuffer(client_fd, fock_a, SIZE(fock_a))
3109  ! send the beta part for unrestricted calculations
3110  IF (active_space_env%nspins == 2) THEN
3111  CALL writebuffer(client_fd, fock_b, SIZE(fock_b))
3112  END IF
3113  END IF
3114 
3115  ELSE IF (trim(header) == "HAVEDATA") THEN
3116  ! qiskit has data to transfer, let them know we want it and wait for it
3117  CALL para_env%sync()
3118  IF (ionode) THEN
3119  IF (debug .AND. iw > 0) WRITE (iw, *) "@SERVER: Qiskit has data to transfer"
3120  CALL writebuffer(client_fd, "GETDENSITY ", header_len)
3121 
3122  ! read the active energy and density
3123  CALL readbuffer(client_fd, active_space_env%energy_active)
3124  CALL readbuffer(client_fd, p_act_mo_a, SIZE(p_act_mo_a))
3125  IF (active_space_env%nspins == 2) THEN
3126  CALL readbuffer(client_fd, p_act_mo_b, SIZE(p_act_mo_b))
3127  END IF
3128  END IF
3129 
3130  ! broadcast the data to all processors
3131  CALL para_env%bcast(active_space_env%energy_active, para_env%source)
3132  CALL para_env%bcast(p_act_mo_a, para_env%source)
3133  IF (active_space_env%nspins == 2) THEN
3134  CALL para_env%bcast(p_act_mo_b, para_env%source)
3135  END IF
3136 
3137  ! update total and reference energies in active space enviornment
3138  active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
3139 
3140  ! update the active density matrix in the active space environment
3141  CALL update_active_density(p_act_mo_a, active_space_env, 1)
3142  IF (active_space_env%nspins == 2) THEN
3143  CALL update_active_density(p_act_mo_b, active_space_env, 2)
3144  END IF
3145 
3146  ! the non-iterative part is done, we can continue
3147  EXIT
3148  END IF
3149 
3150  END DO
3151 
3152  DEALLOCATE (p_act_mo_a)
3153  DEALLOCATE (fock_a)
3154  IF (active_space_env%nspins == 2) THEN
3155  DEALLOCATE (p_act_mo_b)
3156  DEALLOCATE (fock_b)
3157  END IF
3158 
3159  CALL para_env%sync()
3160 
3161  CALL timestop(handle)
3162 
3163  END SUBROUTINE send_fock_to_client
3164 #endif
3165 
3166 END MODULE qs_active_space_methods
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
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:2509
basis_set_types::deallocate_sto_basis_set
subroutine, public deallocate_sto_basis_set(sto_basis_set)
...
Definition: basis_set_types.F:1964
basis_set_types::allocate_sto_basis_set
subroutine, public allocate_sto_basis_set(sto_basis_set)
...
Definition: basis_set_types.F:1950
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:2254
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:2041
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:1057
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
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:282
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_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:744
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_template
subroutine, public cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym, data_type)
Utility function to create an arbitrary shaped dbcsr matrix with the same processor grid as the templ...
Definition: cp_dbcsr_operations.F:1105
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:208
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:887
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:308
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:119
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:494
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition: cp_fm_struct.F:320
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:1016
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:643
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:535
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:700
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:452
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
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:803
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:1013
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, stride, zero_tails, silent, mpi_io)
...
Definition: cp_realspace_grid_cube.F:45
group_dist_types
Types to describe group distributions.
Definition: group_dist_types.F:14
header
Definition: header.F:13
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:1219
input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition: input_constants.F:1118
input_constants::no_solver
integer, parameter, public no_solver
Definition: input_constants.F:1118
input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition: input_constants.F:1213
input_constants::mao_projection
integer, parameter, public mao_projection
Definition: input_constants.F:1213
input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition: input_constants.F:1217
input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition: input_constants.F:1213
input_constants::manual_selection
integer, parameter, public manual_selection
Definition: input_constants.F:1213
input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition: input_constants.F:1219
input_constants::hf_model
integer, parameter, public hf_model
Definition: input_constants.F:1113
input_constants::dmft_model
integer, parameter, public dmft_model
Definition: input_constants.F:1113
input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition: input_constants.F:1217
input_constants::rsdft_model
integer, parameter, public rsdft_model
Definition: input_constants.F:1113
input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition: input_constants.F:1219
input_constants::eri_operator_trunc
integer, parameter, public eri_operator_trunc
Definition: input_constants.F:1219
input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition: input_constants.F:1219
input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition: input_constants.F:1219
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_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:724
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:697
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:1040
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_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition: machine.F:123
mathconstants
Definition of mathematical constants and functions.
Definition: mathconstants.F:16
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition: mathconstants.F:113
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:2027
mp2_gpw
Calls routines to get RI integrals and calculate total energies.
Definition: mp2_gpw.F:14
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:849
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:952
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:721
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
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:160
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:129
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_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:66
pw_poisson_types::periodic3d
integer, parameter, public periodic3d
Definition: pw_poisson_types.F:80
pw_poisson_types::analytic0d
integer, parameter, public analytic0d
Definition: pw_poisson_types.F:80
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition: pw_poisson_types.F:66
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::active_space_main
subroutine, public active_space_main(qs_env)
Main method for determining the active space Hamiltonian.
Definition: qs_active_space_methods.F:197
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:254
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:232
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:281
qs_active_space_types::create_active_space_type
subroutine, public create_active_space_type(active_space_env)
Creates an active space environment type, nullifying all quantities.
Definition: qs_active_space_types.F:137
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, external_vector)
maps a given wavefunction on the grid
Definition: qs_collocate_density.F:2860
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, 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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, 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, 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, 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, rhs)
Set the QUICKSTEP environment.
Definition: qs_environment_types.F:1035
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::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:1057
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:919
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, atomic_kind_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:995
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:206
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:397
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:245
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:1097
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:73
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:375
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_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, reorder_rs_grid_ranks, skip_load_balance_distributed, soft_valid, basis_type, pw_env_external, sab_orb_external)
...
Definition: task_list_methods.F:119
task_list_types
types for task lists
Definition: task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition: task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition: task_list_types.F:97
util
All kind of helpful little routines.
Definition: util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition: util.F:333
open_bind_socket
void open_bind_socket(int *psockfd, int *inet, int *port, char *host)
Opens and binds a socket.
Definition: sockets.c:137
writebuffer
void writebuffer(int *psockfd, char *data, int *plen)
Writes to a socket.
Definition: sockets.c:201
accept_socket
void accept_socket(int *psockfd, int *pclientfd)
Listens to a socket.
Definition: sockets.c:256
close_socket
void close_socket(int *psockfd)
Closes a socket.
Definition: sockets.c:267
listen_socket
void listen_socket(int *psockfd, int *backlog)
Listens to a socket.
Definition: sockets.c:243
readbuffer
void readbuffer(int *psockfd, char *data, int *plen)
Reads from a socket.
Definition: sockets.c:219
remove_socket_file
void remove_socket_file(char *host)
Removes a socket file.
Definition: sockets.c:273