Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief The module to read/write TREX IO files for interfacing CP2K with other programs
10 : !> \par History
11 : !> 05.2024 created [SB]
12 : !> 05.2026 improved [KN]
13 : !> \author Stefano Battaglia
14 : !> \author Kosuke Nakano
15 : ! **************************************************************************************************
16 : MODULE trexio_utils
17 :
18 : USE ai_onecenter, ONLY: sg_overlap
19 : USE atomic_kind_types, ONLY: get_atomic_kind
20 : USE basis_set_types, ONLY: gto_basis_set_type, get_gto_basis_set
21 : USE cell_types, ONLY: cell_type, pbc, pbc_stable, real_to_scaled
22 : USE cp2k_info, ONLY: cp2k_version
23 : USE cp_blacs_env, ONLY: cp_blacs_env_type
24 : USE cp_control_types, ONLY: dft_control_type
25 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
26 : USE cp_files, ONLY: close_file, file_exists, open_file
27 : USE cp_fm_types, ONLY: cp_fm_get_info, cp_fm_type, cp_fm_create, cp_fm_set_all, &
28 : cp_fm_get_submatrix, cp_fm_to_fm_submat_general, cp_fm_release, &
29 : cp_fm_set_element
30 : USE cp_fm_struct, ONLY: cp_fm_struct_create, &
31 : cp_fm_struct_release, &
32 : cp_fm_struct_type
33 : USE cp_log_handling, ONLY: cp_get_default_logger, &
34 : cp_logger_get_default_io_unit, &
35 : cp_logger_type
36 : USE cp_dbcsr_api, ONLY: dbcsr_p_type, dbcsr_iterator_type, dbcsr_iterator_start, &
37 : dbcsr_iterator_stop, dbcsr_iterator_blocks_left, &
38 : dbcsr_iterator_next_block, dbcsr_copy, dbcsr_set, &
39 : dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
40 : dbcsr_type_symmetric, dbcsr_get_matrix_type
41 : USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
42 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
43 : USE cp_output_handling, ONLY: medium_print_level
44 : USE external_potential_types, ONLY: sgp_potential_type, get_potential
45 : USE input_section_types, ONLY: section_vals_type, section_vals_get, &
46 : section_vals_val_get
47 : USE kinds, ONLY: default_path_length, dp
48 : USE kpoint_types, ONLY: kpoint_type
49 : USE mathconstants, ONLY: fourpi, pi, fac
50 : USE mathlib, ONLY: symmetrize_matrix
51 : USE message_passing, ONLY: mp_para_env_type
52 : USE orbital_pointers, ONLY: nco, nso
53 : USE orbital_transformation_matrices, ONLY: orbtramat
54 : USE particle_types, ONLY: particle_type
55 : USE qs_energy_types, ONLY: qs_energy_type
56 : USE qs_environment_types, ONLY: get_qs_env, &
57 : qs_environment_type
58 : USE qs_kind_types, ONLY: get_qs_kind, get_qs_kind_set, &
59 : qs_kind_type
60 : USE qs_mo_types, ONLY: mo_set_type, get_mo_set, init_mo_set, allocate_mo_set
61 : #ifdef __TREXIO
62 : USE kinds, ONLY: default_string_length
63 : USE kpoint_methods, ONLY: kpoint_env_initialize, kpoint_init_cell_index, &
64 : kpoint_initialize, kpoint_initialize_mo_set, &
65 : kpoint_initialize_mos
66 : USE kpoint_types, ONLY: kpoint_env_p_type, &
67 : get_kpoint_info, get_kpoint_env, kpoint_create, kpoint_release
68 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
69 : USE qs_scf_diagonalization, ONLY: do_general_diag_kp
70 : USE qs_scf_types, ONLY: qs_scf_env_type
71 : USE qs_wannier90, ONLY: prepare_wannier90_scf_mos
72 : USE scf_control_types, ONLY: scf_control_type
73 : USE trexio, ONLY: trexio_open, trexio_close, &
74 : TREXIO_HDF5, TREXIO_SUCCESS, &
75 : trexio_string_of_error, trexio_t, trexio_exit_code, &
76 : trexio_write_metadata_code, trexio_write_metadata_code_num, &
77 : trexio_write_nucleus_coord, trexio_read_nucleus_coord, &
78 : trexio_write_nucleus_num, trexio_read_nucleus_num, &
79 : trexio_write_nucleus_charge, trexio_read_nucleus_charge, &
80 : trexio_write_nucleus_label, trexio_read_nucleus_label, &
81 : trexio_write_nucleus_repulsion, &
82 : trexio_write_cell_a, trexio_write_cell_b, trexio_write_cell_c, &
83 : trexio_write_cell_g_a, trexio_write_cell_g_b, &
84 : trexio_write_cell_g_c, trexio_write_cell_two_pi, &
85 : trexio_write_pbc_periodic, trexio_write_pbc_k_point_num, &
86 : trexio_write_pbc_k_point, trexio_write_pbc_k_point_weight, &
87 : trexio_write_electron_num, trexio_read_electron_num, &
88 : trexio_write_electron_up_num, trexio_read_electron_up_num, &
89 : trexio_write_electron_dn_num, trexio_read_electron_dn_num, &
90 : trexio_write_state_num, trexio_write_state_id, &
91 : trexio_write_state_energy, &
92 : trexio_write_basis_type, trexio_write_basis_prim_num, &
93 : trexio_write_basis_shell_num, trexio_read_basis_shell_num, &
94 : trexio_write_basis_nucleus_index, &
95 : trexio_write_basis_shell_ang_mom, trexio_read_basis_shell_ang_mom, &
96 : trexio_write_basis_shell_factor, &
97 : trexio_write_basis_r_power, trexio_write_basis_shell_index, &
98 : trexio_write_basis_exponent, trexio_write_basis_coefficient, &
99 : trexio_write_basis_prim_factor, &
100 : trexio_write_ecp_z_core, trexio_write_ecp_max_ang_mom_plus_1, &
101 : trexio_write_ecp_num, trexio_write_ecp_ang_mom, &
102 : trexio_write_ecp_nucleus_index, trexio_write_ecp_exponent, &
103 : trexio_write_ecp_coefficient, trexio_write_ecp_power, &
104 : trexio_write_ao_cartesian, trexio_write_ao_num, &
105 : trexio_read_ao_cartesian, trexio_read_ao_num, &
106 : trexio_write_ao_shell, trexio_write_ao_normalization, &
107 : trexio_read_ao_shell, trexio_read_ao_normalization, &
108 : trexio_write_mo_num, trexio_write_mo_energy, &
109 : trexio_read_mo_num, trexio_read_mo_energy, &
110 : trexio_write_mo_occupation, trexio_write_mo_spin, &
111 : trexio_read_mo_occupation, trexio_read_mo_spin, &
112 : trexio_write_mo_class, trexio_write_mo_coefficient, &
113 : trexio_read_mo_class, trexio_read_mo_coefficient, &
114 : trexio_write_mo_coefficient_im, trexio_write_mo_k_point, &
115 : trexio_write_mo_type
116 : #endif
117 : #include "./base/base_uses.f90"
118 :
119 : IMPLICIT NONE
120 :
121 : PRIVATE
122 :
123 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'trexio_utils'
124 :
125 : PUBLIC :: write_trexio, read_trexio
126 :
127 : CONTAINS
128 :
129 : ! **************************************************************************************************
130 : !> \brief Write a trexio file
131 : !> \param qs_env the qs environment with all the info of the computation
132 : !> \param trexio_section the section with the trexio info
133 : !> \param energy_derivative ...
134 : ! **************************************************************************************************
135 10 : SUBROUTINE write_trexio(qs_env, trexio_section, energy_derivative)
136 : TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
137 : TYPE(section_vals_type), INTENT(IN), POINTER :: trexio_section
138 : TYPE(dbcsr_p_type), INTENT(IN), DIMENSION(:), POINTER, OPTIONAL :: energy_derivative
139 :
140 : #ifdef __TREXIO
141 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_trexio'
142 :
143 : INTEGER :: handle, output_unit, unit_trexio
144 : CHARACTER(len=default_path_length) :: filename, filename_dE
145 : INTEGER(trexio_t) :: f ! The TREXIO file handle
146 : INTEGER(trexio_exit_code) :: rc ! TREXIO return code
147 : LOGICAL :: explicit, do_kpoints, ecp_semi_local, &
148 : ecp_local, sgp_potential_present, ionode, &
149 : use_real_wfn, save_cartesian, &
150 : trexio_kpoints_created
151 : REAL(KIND=dp) :: e_nn, zeff, expzet, prefac, zeta, gcca, &
152 : prim_cart_fac, Nsgto
153 : TYPE(cell_type), POINTER :: cell
154 : TYPE(cp_logger_type), POINTER :: logger
155 : TYPE(dft_control_type), POINTER :: dft_control
156 : TYPE(gto_basis_set_type), POINTER :: basis_set
157 : TYPE(kpoint_type), POINTER :: kpoints, trexio_kpoints
158 10 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
159 : TYPE(qs_energy_type), POINTER :: energy
160 10 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
161 : TYPE(sgp_potential_type), POINTER :: sgp_potential
162 10 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
163 10 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
164 10 : TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
165 : TYPE(mp_para_env_type), POINTER :: para_env, para_env_inter_kp
166 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
167 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
168 : TYPE(cp_fm_type) :: fm_mo_coeff, fm_dummy, fm_mo_coeff_im
169 : TYPE(dbcsr_iterator_type) :: iter
170 :
171 : CHARACTER(LEN=2) :: element_symbol
172 10 : CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: label
173 : INTEGER :: iatom, natoms, periodic, nkp, nel_tot, &
174 : nspins, ikind, ishell_loc, ishell, &
175 : shell_num, prim_num, nset, iset, ipgf, z, &
176 : sl_lmax, ecp_num, nloc, nsemiloc, sl_l, iecp, &
177 : iao, icgf_atom, ncgf, nao_shell, ao_num, nmo, &
178 : mo_num, ispin, ikp, imo, ikp_loc, nsgf, ncgf_atom, &
179 : i, j, k, l, m, unit_dE, &
180 : row, col, row_size, col_size, &
181 : row_offset, col_offset
182 : INTEGER, DIMENSION(2) :: nel_spin, kp_range, nmo_spin
183 : INTEGER, DIMENSION(0:10) :: npot
184 10 : INTEGER, DIMENSION(:), ALLOCATABLE :: nucleus_index, shell_ang_mom, r_power, &
185 10 : shell_index, z_core, max_ang_mom_plus_1, &
186 10 : ang_mom, powers, ao_shell, mo_spin, mo_kpoint, &
187 10 : cp2k_to_trexio_ang_mom, ao_to_atom
188 : ! Per-atom Bloch-gauge correction:
189 : ! CP2K's k-space matrix builder (rskp_transform) Bloch-sums real-space blocks with
190 : ! lattice vectors R supplied by the neighbour list. The neighbour list, in turn,
191 : ! wraps interatomic vectors through subsys/cell_types.F :: pbc or, for symmetry reduction,
192 : ! pbc_stable. Hence the effective
193 : ! per-atom gauge is the image shift between the raw and wrapped coordinates, as used by
194 : ! kpoint_methods.F :: kpoint_initialize. Derive it through the matching wrapper instead of
195 : ! duplicating its boundary convention. Since nucleus_coord is written as the raw particle_set(i)%r, we
196 : ! rephase each atom's MO block by
197 : ! exp(-i 2*pi * k * agauge_i) so the (coord, MO) pair is self-consistent in the
198 : ! standard Bloch convention used by TREXIO consumers.
199 10 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: agauge
200 : REAL(KIND=dp) :: scoord(3), scoord_pbc(3), r_pbc(3), &
201 : kdotg, cval, sval, re_old, im_old
202 10 : INTEGER, DIMENSION(:), POINTER :: nshell, npgf
203 10 : INTEGER, DIMENSION(:, :), POINTER :: l_shell_set
204 10 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: charge, shell_factor, exponents, coefficients, &
205 10 : prim_factor, ao_normalization, mo_energy, &
206 10 : mo_occupation, Sgcc, ecp_coefficients, &
207 10 : sgf_coefficients
208 10 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp, norm_cgf
209 10 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: coord, mo_coefficient, mo_coefficient_im, &
210 10 : mos_sgf, dEdP, Sloc
211 10 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: zetas, data_block, xkp
212 10 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
213 :
214 10 : CALL timeset(routineN, handle)
215 :
216 10 : NULLIFY (cell, logger, dft_control, basis_set, kpoints, trexio_kpoints, particle_set, &
217 10 : energy, kind_set)
218 10 : NULLIFY (sgp_potential, mos, mos_kp, kp_env, para_env, para_env_inter_kp, blacs_env)
219 10 : NULLIFY (fm_struct, nshell, npgf, l_shell_set, wkp, norm_cgf, zetas, data_block, gcc)
220 :
221 10 : logger => cp_get_default_logger()
222 10 : output_unit = cp_logger_get_default_io_unit(logger)
223 :
224 10 : CPASSERT(ASSOCIATED(qs_env))
225 :
226 : ! get filename
227 10 : CALL section_vals_val_get(trexio_section, "FILENAME", c_val=filename, explicit=explicit)
228 10 : IF (.NOT. explicit) THEN
229 8 : filename = TRIM(logger%iter_info%project_name)//'-TREXIO.h5'
230 : ELSE
231 2 : filename = TRIM(filename)//'.h5'
232 : END IF
233 :
234 10 : CALL get_qs_env(qs_env, para_env=para_env)
235 10 : ionode = para_env%is_source()
236 10 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints)
237 10 : trexio_kpoints => kpoints
238 : trexio_kpoints_created = .FALSE.
239 : CALL prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints, &
240 10 : trexio_kpoints, trexio_kpoints_created)
241 :
242 : ! inquire whether a file with the same name already exists, if yes, delete it
243 10 : IF (ionode) THEN
244 5 : IF (file_exists(filename)) THEN
245 0 : CALL open_file(filename, unit_number=unit_trexio)
246 0 : CALL close_file(unit_number=unit_trexio, file_status="DELETE")
247 : END IF
248 :
249 : !========================================================================================!
250 : ! Open the TREXIO file
251 : !========================================================================================!
252 5 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing trexio file ', TRIM(filename)
253 5 : f = trexio_open(filename, 'w', TREXIO_HDF5, rc)
254 5 : CALL trexio_error(rc)
255 :
256 : !========================================================================================!
257 : ! Metadata group
258 : !========================================================================================!
259 5 : rc = trexio_write_metadata_code_num(f, 1)
260 5 : CALL trexio_error(rc)
261 :
262 5 : rc = trexio_write_metadata_code(f, cp2k_version, LEN_TRIM(cp2k_version) + 1)
263 5 : CALL trexio_error(rc)
264 :
265 : !========================================================================================!
266 : ! Nucleus group
267 : !========================================================================================!
268 5 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
269 :
270 5 : rc = trexio_write_nucleus_num(f, natoms)
271 5 : CALL trexio_error(rc)
272 :
273 15 : ALLOCATE (coord(3, natoms))
274 10 : ALLOCATE (label(natoms))
275 15 : ALLOCATE (charge(natoms))
276 26 : DO iatom = 1, natoms
277 : ! store the coordinates
278 84 : coord(:, iatom) = particle_set(iatom)%r(1:3)
279 : ! figure out the element symbol and to which kind_set entry this atomic_kind corresponds to
280 21 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
281 : ! store the element symbol
282 21 : label(iatom) = element_symbol
283 : ! get and store the effective nuclear charge of this kind_type (ikind)
284 21 : CALL get_qs_kind(kind_set(ikind), zeff=zeff)
285 26 : charge(iatom) = zeff
286 : END DO
287 :
288 5 : rc = trexio_write_nucleus_coord(f, coord)
289 5 : CALL trexio_error(rc)
290 5 : DEALLOCATE (coord)
291 :
292 5 : rc = trexio_write_nucleus_charge(f, charge)
293 5 : CALL trexio_error(rc)
294 5 : DEALLOCATE (charge)
295 :
296 5 : rc = trexio_write_nucleus_label(f, label, 3)
297 5 : CALL trexio_error(rc)
298 5 : DEALLOCATE (label)
299 :
300 : ! nuclear repulsion energy well-defined for molecules only
301 20 : IF (SUM(cell%perd) == 0) THEN
302 2 : CALL nuclear_repulsion_energy(particle_set, kind_set, e_nn)
303 2 : rc = trexio_write_nucleus_repulsion(f, e_nn)
304 2 : CALL trexio_error(rc)
305 : END IF
306 :
307 : !========================================================================================!
308 : ! Cell group
309 : !========================================================================================!
310 5 : rc = trexio_write_cell_a(f, cell%hmat(:, 1))
311 5 : CALL trexio_error(rc)
312 :
313 5 : rc = trexio_write_cell_b(f, cell%hmat(:, 2))
314 5 : CALL trexio_error(rc)
315 :
316 5 : rc = trexio_write_cell_c(f, cell%hmat(:, 3))
317 5 : CALL trexio_error(rc)
318 :
319 5 : rc = trexio_write_cell_g_a(f, cell%h_inv(:, 1))
320 5 : CALL trexio_error(rc)
321 :
322 5 : rc = trexio_write_cell_g_b(f, cell%h_inv(:, 2))
323 5 : CALL trexio_error(rc)
324 :
325 5 : rc = trexio_write_cell_g_c(f, cell%h_inv(:, 3))
326 5 : CALL trexio_error(rc)
327 :
328 5 : rc = trexio_write_cell_two_pi(f, 0)
329 5 : CALL trexio_error(rc)
330 :
331 : !========================================================================================!
332 : ! PBC group
333 : !========================================================================================!
334 5 : periodic = 0
335 20 : IF (SUM(cell%perd) /= 0) periodic = 1
336 5 : rc = trexio_write_pbc_periodic(f, periodic)
337 5 : CALL trexio_error(rc)
338 :
339 5 : IF (do_kpoints) THEN
340 2 : CALL get_kpoint_info(trexio_kpoints, nkp=nkp, xkp=xkp, wkp=wkp)
341 :
342 2 : rc = trexio_write_pbc_k_point_num(f, nkp)
343 2 : CALL trexio_error(rc)
344 :
345 2 : rc = trexio_write_pbc_k_point(f, xkp)
346 2 : CALL trexio_error(rc)
347 :
348 2 : rc = trexio_write_pbc_k_point_weight(f, wkp)
349 2 : CALL trexio_error(rc)
350 : END IF
351 :
352 : !========================================================================================!
353 : ! Electron group
354 : !========================================================================================!
355 5 : CALL get_qs_env(qs_env, dft_control=dft_control, nelectron_total=nel_tot)
356 :
357 5 : rc = trexio_write_electron_num(f, nel_tot)
358 5 : CALL trexio_error(rc)
359 :
360 5 : nspins = dft_control%nspins
361 5 : IF (nspins == 1) THEN
362 : ! it is a spin-restricted calculation and we need to split the electrons manually,
363 : ! because in CP2K they are all otherwise weirdly stored in nelectron_spin(1)
364 4 : nel_spin(1) = nel_tot/2
365 4 : nel_spin(2) = nel_tot/2
366 : ELSE
367 : ! for UKS/ROKS, the two spin channels are populated correctly and according to
368 : ! the multiplicity
369 1 : CALL get_qs_env(qs_env, nelectron_spin=nel_spin)
370 : END IF
371 5 : rc = trexio_write_electron_up_num(f, nel_spin(1))
372 5 : CALL trexio_error(rc)
373 5 : rc = trexio_write_electron_dn_num(f, nel_spin(2))
374 5 : CALL trexio_error(rc)
375 :
376 : !========================================================================================!
377 : ! State group
378 : !========================================================================================!
379 5 : CALL get_qs_env(qs_env, energy=energy)
380 :
381 5 : rc = trexio_write_state_num(f, 1)
382 5 : CALL trexio_error(rc)
383 :
384 5 : rc = trexio_write_state_id(f, 1)
385 5 : CALL trexio_error(rc)
386 :
387 : ! rc = trexio_write_state_energy(f, energy%total)
388 5 : CALL trexio_error(rc)
389 :
390 : END IF ! ionode
391 :
392 : !========================================================================================!
393 : ! Basis group
394 : !========================================================================================!
395 10 : CALL get_qs_env(qs_env, qs_kind_set=kind_set, natom=natoms, particle_set=particle_set)
396 10 : CALL get_qs_kind_set(kind_set, nshell=shell_num, npgf_seg=prim_num)
397 :
398 10 : CALL section_vals_val_get(trexio_section, "CARTESIAN", l_val=save_cartesian)
399 :
400 10 : IF (ionode) THEN
401 5 : rc = trexio_write_basis_type(f, 'Gaussian', LEN_TRIM('Gaussian') + 1)
402 5 : CALL trexio_error(rc)
403 :
404 5 : rc = trexio_write_basis_shell_num(f, shell_num)
405 5 : CALL trexio_error(rc)
406 :
407 5 : rc = trexio_write_basis_prim_num(f, prim_num)
408 5 : CALL trexio_error(rc)
409 : END IF ! ionode
410 :
411 : ! one-to-one mapping between shells and ...
412 30 : ALLOCATE (nucleus_index(shell_num)) ! ...atomic indices
413 20 : ALLOCATE (shell_ang_mom(shell_num)) ! ...angular momenta
414 30 : ALLOCATE (shell_index(prim_num)) ! ...indices of primitive functions
415 30 : ALLOCATE (exponents(prim_num)) ! ...primitive exponents
416 20 : ALLOCATE (coefficients(prim_num)) ! ...contraction coefficients
417 20 : ALLOCATE (prim_factor(prim_num)) ! ...primitive normalization factors
418 :
419 : ! needed in AO group
420 10 : IF (.NOT. save_cartesian) THEN
421 12 : ALLOCATE (sgf_coefficients(prim_num)) ! ...contraction coefficients
422 : END IF
423 :
424 10 : ishell = 0 ! global shell index
425 10 : ipgf = 0 ! global primitives index
426 52 : DO iatom = 1, natoms
427 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
428 42 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
429 : ! get the primary (orbital) basis set associated to this qs_kind
430 42 : CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB")
431 : ! get the info from the basis set
432 : CALL get_gto_basis_set(basis_set, &
433 : nset=nset, &
434 : nshell=nshell, &
435 : npgf=npgf, &
436 : zet=zetas, &
437 : gcc=gcc, &
438 42 : l=l_shell_set)
439 :
440 214 : DO iset = 1, nset
441 380 : DO ishell_loc = 1, nshell(iset)
442 218 : ishell = ishell + 1
443 :
444 : ! nucleus_index array
445 218 : nucleus_index(ishell) = iatom
446 :
447 : ! shell_ang_mom array
448 218 : l = l_shell_set(ishell_loc, iset)
449 218 : shell_ang_mom(ishell) = l
450 :
451 : ! shell_index array
452 864 : shell_index(ipgf + 1:ipgf + npgf(iset)) = ishell
453 :
454 : ! exponents array
455 864 : exponents(ipgf + 1:ipgf + npgf(iset)) = zetas(1:npgf(iset), iset)
456 :
457 : ! compute on the fly the normalization factor as in normalise_gcc_orb
458 : ! and recover the original contraction coefficients to store them separately
459 218 : expzet = 0.25_dp*REAL(2*l + 3, dp)
460 218 : prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
461 864 : DO i = 1, npgf(iset)
462 646 : gcca = gcc(i, ishell_loc, iset)
463 646 : zeta = zetas(i, iset)
464 646 : prim_cart_fac = prefac*zeta**expzet
465 :
466 : ! contraction coefficients array
467 646 : coefficients(ipgf + i) = gcca/prim_cart_fac
468 :
469 864 : IF (save_cartesian) THEN
470 : ! primitives normalization factors array
471 66 : prim_factor(ipgf + i) = prim_cart_fac
472 : ELSE
473 : ! for spherical harmonics we have a different factor
474 580 : prim_factor(ipgf + i) = sgf_norm(l, exponents(ipgf + i))
475 : ! we need these later in the AO group
476 580 : sgf_coefficients(ipgf + i) = coefficients(ipgf + i)*prim_factor(ipgf + i)
477 : END IF
478 :
479 : END DO
480 :
481 338 : ipgf = ipgf + npgf(iset)
482 : END DO
483 : END DO
484 : END DO
485 : ! just a failsafe check
486 10 : CPASSERT(ishell == shell_num)
487 10 : CPASSERT(ipgf == prim_num)
488 :
489 10 : IF (ionode) THEN
490 5 : rc = trexio_write_basis_nucleus_index(f, nucleus_index)
491 5 : CALL trexio_error(rc)
492 :
493 5 : rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
494 5 : CALL trexio_error(rc)
495 :
496 : ! Normalization factors are shoved in the AO group
497 15 : ALLOCATE (shell_factor(shell_num)) ! 1-to-1 map bw shells and normalization factors
498 114 : shell_factor(:) = 1.0_dp
499 5 : rc = trexio_write_basis_shell_factor(f, shell_factor)
500 5 : CALL trexio_error(rc)
501 5 : DEALLOCATE (shell_factor)
502 :
503 : ! This is always 0 for Gaussian basis sets
504 15 : ALLOCATE (r_power(shell_num)) ! 1-to-1 map bw shells radial function powers
505 5 : r_power(:) = 0
506 5 : rc = trexio_write_basis_r_power(f, r_power)
507 5 : CALL trexio_error(rc)
508 5 : DEALLOCATE (r_power)
509 :
510 5 : rc = trexio_write_basis_shell_index(f, shell_index)
511 5 : CALL trexio_error(rc)
512 :
513 5 : rc = trexio_write_basis_exponent(f, exponents)
514 5 : CALL trexio_error(rc)
515 :
516 5 : rc = trexio_write_basis_coefficient(f, coefficients)
517 5 : CALL trexio_error(rc)
518 :
519 : ! Normalization factors are shoved in the AO group
520 5 : rc = trexio_write_basis_prim_factor(f, prim_factor)
521 5 : CALL trexio_error(rc)
522 : END IF
523 :
524 10 : DEALLOCATE (nucleus_index)
525 10 : DEALLOCATE (shell_index)
526 10 : DEALLOCATE (exponents)
527 10 : DEALLOCATE (coefficients)
528 10 : DEALLOCATE (prim_factor)
529 : ! shell_ang_mom is needed in the MO group, so will be deallocated there
530 :
531 : !========================================================================================!
532 : ! ECP group
533 : !========================================================================================!
534 10 : IF (ionode) THEN
535 5 : CALL get_qs_kind_set(kind_set, sgp_potential_present=sgp_potential_present)
536 :
537 : ! figure out whether we actually have ECP potentials
538 5 : ecp_num = 0
539 5 : IF (sgp_potential_present) THEN
540 4 : DO iatom = 1, natoms
541 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
542 2 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
543 : ! get the the sgp_potential associated to this qs_kind
544 2 : CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential)
545 :
546 : ! get the info on the potential
547 6 : IF (ASSOCIATED(sgp_potential)) THEN
548 2 : CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
549 2 : IF (ecp_local) THEN
550 : ! get number of local terms
551 2 : CALL get_potential(potential=sgp_potential, nloc=nloc)
552 2 : ecp_num = ecp_num + nloc
553 : END IF
554 2 : IF (ecp_semi_local) THEN
555 : ! get number of semilocal terms
556 2 : CALL get_potential(potential=sgp_potential, npot=npot)
557 24 : ecp_num = ecp_num + SUM(npot)
558 : END IF
559 : END IF
560 : END DO
561 : END IF
562 :
563 : ! if we have ECP potentials, populate the ECP group
564 2 : IF (ecp_num > 0) THEN
565 6 : ALLOCATE (z_core(natoms))
566 4 : ALLOCATE (max_ang_mom_plus_1(natoms))
567 2 : max_ang_mom_plus_1(:) = 0
568 :
569 6 : ALLOCATE (ang_mom(ecp_num))
570 4 : ALLOCATE (nucleus_index(ecp_num))
571 6 : ALLOCATE (exponents(ecp_num))
572 4 : ALLOCATE (ecp_coefficients(ecp_num))
573 4 : ALLOCATE (powers(ecp_num))
574 :
575 2 : iecp = 0
576 4 : DO iatom = 1, natoms
577 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
578 2 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind, z=z)
579 : ! get the the sgp_potential associated to this qs_kind
580 2 : CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential, zeff=zeff)
581 :
582 : ! number of core electrons removed by the ECP
583 2 : z_core(iatom) = z - INT(zeff)
584 :
585 : ! get the info on the potential
586 4 : IF (ASSOCIATED(sgp_potential)) THEN
587 2 : CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
588 :
589 : ! deal with the local part
590 2 : IF (ecp_local) THEN
591 2 : CALL get_potential(potential=sgp_potential, nloc=nloc, sl_lmax=sl_lmax)
592 4 : ang_mom(iecp + 1:iecp + nloc) = sl_lmax + 1
593 4 : nucleus_index(iecp + 1:iecp + nloc) = iatom
594 4 : exponents(iecp + 1:iecp + nloc) = sgp_potential%bloc(1:nloc)
595 4 : ecp_coefficients(iecp + 1:iecp + nloc) = sgp_potential%aloc(1:nloc)
596 4 : powers(iecp + 1:iecp + nloc) = sgp_potential%nrloc(1:nloc) - 2
597 2 : iecp = iecp + nloc
598 : END IF
599 :
600 : ! deal with the semilocal part
601 2 : IF (ecp_semi_local) THEN
602 2 : CALL get_potential(potential=sgp_potential, npot=npot, sl_lmax=sl_lmax)
603 2 : max_ang_mom_plus_1(iatom) = sl_lmax + 1
604 :
605 8 : DO sl_l = 0, sl_lmax
606 6 : nsemiloc = npot(sl_l)
607 16 : ang_mom(iecp + 1:iecp + nsemiloc) = sl_l
608 16 : nucleus_index(iecp + 1:iecp + nsemiloc) = iatom
609 16 : exponents(iecp + 1:iecp + nsemiloc) = sgp_potential%bpot(1:nsemiloc, sl_l)
610 16 : ecp_coefficients(iecp + 1:iecp + nsemiloc) = sgp_potential%apot(1:nsemiloc, sl_l)
611 16 : powers(iecp + 1:iecp + nsemiloc) = sgp_potential%nrpot(1:nsemiloc, sl_l) - 2
612 8 : iecp = iecp + nsemiloc
613 : END DO
614 : END IF
615 : END IF
616 : END DO
617 :
618 : ! fail-safe check
619 2 : CPASSERT(iecp == ecp_num)
620 :
621 2 : rc = trexio_write_ecp_num(f, ecp_num)
622 2 : CALL trexio_error(rc)
623 :
624 2 : rc = trexio_write_ecp_z_core(f, z_core)
625 2 : CALL trexio_error(rc)
626 2 : DEALLOCATE (z_core)
627 :
628 2 : rc = trexio_write_ecp_max_ang_mom_plus_1(f, max_ang_mom_plus_1)
629 2 : CALL trexio_error(rc)
630 2 : DEALLOCATE (max_ang_mom_plus_1)
631 :
632 2 : rc = trexio_write_ecp_ang_mom(f, ang_mom)
633 2 : CALL trexio_error(rc)
634 2 : DEALLOCATE (ang_mom)
635 :
636 2 : rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
637 2 : CALL trexio_error(rc)
638 2 : DEALLOCATE (nucleus_index)
639 :
640 2 : rc = trexio_write_ecp_exponent(f, exponents)
641 2 : CALL trexio_error(rc)
642 2 : DEALLOCATE (exponents)
643 :
644 2 : rc = trexio_write_ecp_coefficient(f, ecp_coefficients)
645 2 : CALL trexio_error(rc)
646 2 : DEALLOCATE (ecp_coefficients)
647 :
648 2 : rc = trexio_write_ecp_power(f, powers)
649 2 : CALL trexio_error(rc)
650 2 : DEALLOCATE (powers)
651 : END IF
652 :
653 : END IF ! ionode
654 :
655 : !========================================================================================!
656 : ! Grid group
657 : !========================================================================================!
658 : ! TODO
659 :
660 : !========================================================================================!
661 : ! AO group
662 : !========================================================================================!
663 10 : CALL get_qs_env(qs_env, qs_kind_set=kind_set)
664 10 : CALL get_qs_kind_set(kind_set, ncgf=ncgf, nsgf=nsgf)
665 :
666 10 : IF (save_cartesian) THEN
667 4 : ao_num = ncgf
668 : ELSE
669 6 : ao_num = nsgf
670 : END IF
671 :
672 10 : IF (ionode) THEN
673 5 : IF (save_cartesian) THEN
674 2 : rc = trexio_write_ao_cartesian(f, 1)
675 : ELSE
676 3 : rc = trexio_write_ao_cartesian(f, 0)
677 : END IF
678 5 : CALL trexio_error(rc)
679 :
680 5 : rc = trexio_write_ao_num(f, ao_num)
681 5 : CALL trexio_error(rc)
682 : END IF
683 :
684 : ! one-to-one mapping between AOs and ...
685 30 : ALLOCATE (ao_shell(ao_num)) ! ..shells
686 30 : ALLOCATE (ao_normalization(ao_num)) ! ..normalization factors
687 20 : ALLOCATE (ao_to_atom(ao_num)) ! ..parent atom (needed for the k-point gauge fix)
688 :
689 10 : IF (.NOT. save_cartesian) THEN
690 : ! AO order map from CP2K to TREXIO convention
691 : ! from m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
692 : ! to m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
693 12 : ALLOCATE (cp2k_to_trexio_ang_mom(ao_num))
694 6 : i = 0
695 190 : DO ishell = 1, shell_num
696 184 : l = shell_ang_mom(ishell)
697 676 : DO k = 1, 2*l + 1
698 492 : m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
699 676 : cp2k_to_trexio_ang_mom(i + k) = i + l + 1 + m
700 : END DO
701 190 : i = i + 2*l + 1
702 : END DO
703 6 : CPASSERT(i == ao_num)
704 : END IF
705 :
706 : ! we need to be consistent with the basis group on the shell indices
707 10 : ishell = 0 ! global shell index
708 10 : iao = 0 ! global AO index
709 10 : ipgf = 0 ! global primitives index
710 52 : DO iatom = 1, natoms
711 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
712 42 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
713 : ! get the primary (orbital) basis set associated to this qs_kind
714 42 : CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB")
715 : ! get the info from the basis set
716 : CALL get_gto_basis_set(basis_set, &
717 : nset=nset, &
718 : nshell=nshell, &
719 : norm_cgf=norm_cgf, &
720 : ncgf=ncgf_atom, &
721 : npgf=npgf, &
722 : zet=zetas, &
723 42 : l=l_shell_set)
724 :
725 42 : icgf_atom = 0
726 162 : DO iset = 1, nset
727 380 : DO ishell_loc = 1, nshell(iset)
728 : ! global shell index
729 218 : ishell = ishell + 1
730 : ! angular momentum l of this shell
731 218 : l = l_shell_set(ishell_loc, iset)
732 :
733 : ! number of AOs in this shell
734 218 : IF (save_cartesian) THEN
735 34 : nao_shell = nco(l)
736 : ELSE
737 184 : nao_shell = nso(l)
738 : END IF
739 :
740 : ! one-to-one mapping between AOs and shells
741 812 : ao_shell(iao + 1:iao + nao_shell) = ishell
742 :
743 : ! one-to-one mapping between AOs and parent atoms
744 812 : ao_to_atom(iao + 1:iao + nao_shell) = iatom
745 :
746 : ! one-to-one mapping between AOs and normalization factors
747 218 : IF (save_cartesian) THEN
748 136 : ao_normalization(iao + 1:iao + nao_shell) = norm_cgf(icgf_atom + 1:icgf_atom + nao_shell)
749 : ELSE
750 : ! for each shell, compute the overlap between spherical primitives
751 736 : ALLOCATE (Sloc(npgf(iset), npgf(iset)))
752 552 : ALLOCATE (Sgcc(npgf(iset)))
753 184 : CALL sg_overlap(Sloc, l, zetas(1:npgf(iset), iset), zetas(1:npgf(iset), iset))
754 :
755 : ! and compute the normalizaztion factor for contracted spherical GTOs
756 5092 : Sgcc(:) = MATMUL(Sloc, sgf_coefficients(ipgf + 1:ipgf + npgf(iset)))
757 764 : Nsgto = 1.0_dp/SQRT(DOT_PRODUCT(sgf_coefficients(ipgf + 1:ipgf + npgf(iset)), Sgcc))
758 :
759 184 : DEALLOCATE (Sloc)
760 184 : DEALLOCATE (Sgcc)
761 :
762 : ! TREXIO employs solid harmonics and not spherical harmonics like cp2k
763 : ! so we need the opposite of Racah normalization, multiplied by the Nsgto
764 : ! just computed above
765 676 : ao_normalization(iao + 1:iao + nao_shell) = Nsgto*SQRT((2*l + 1)/(4*pi))
766 : END IF
767 :
768 218 : ipgf = ipgf + npgf(iset)
769 218 : iao = iao + nao_shell
770 338 : icgf_atom = icgf_atom + nco(l)
771 : END DO
772 : END DO
773 : ! just a failsafe check
774 136 : CPASSERT(icgf_atom == ncgf_atom)
775 : END DO
776 :
777 10 : IF (ionode) THEN
778 5 : rc = trexio_write_ao_shell(f, ao_shell)
779 5 : CALL trexio_error(rc)
780 :
781 5 : rc = trexio_write_ao_normalization(f, ao_normalization)
782 5 : CALL trexio_error(rc)
783 : END IF
784 :
785 10 : DEALLOCATE (ao_shell)
786 10 : DEALLOCATE (ao_normalization)
787 10 : IF (ALLOCATED(sgf_coefficients)) DEALLOCATE (sgf_coefficients)
788 :
789 : !========================================================================================!
790 : ! MO group
791 : !========================================================================================!
792 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints, dft_control=dft_control, &
793 : particle_set=particle_set, qs_kind_set=kind_set, blacs_env=blacs_env, &
794 10 : cell=cell)
795 10 : nspins = dft_control%nspins
796 10 : CALL get_qs_kind_set(kind_set, nsgf=nsgf, ncgf=ncgf)
797 10 : nmo_spin = 0
798 :
799 : ! figure out that total number of MOs
800 10 : mo_num = 0
801 10 : IF (do_kpoints) THEN
802 4 : CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, use_real_wfn=use_real_wfn)
803 4 : CALL get_kpoint_env(kp_env(1)%kpoint_env, mos=mos_kp)
804 8 : DO ispin = 1, nspins
805 4 : CALL get_mo_set(mos_kp(1, ispin), nmo=nmo)
806 8 : nmo_spin(ispin) = nmo
807 : END DO
808 12 : mo_num = nkp*SUM(nmo_spin)
809 :
810 : ! we create a distributed fm matrix to gather the MOs from everywhere (in sph basis)
811 : CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
812 4 : nrow_global=nsgf, ncol_global=mo_num)
813 4 : CALL cp_fm_create(fm_mo_coeff, fm_struct)
814 4 : CALL cp_fm_set_all(fm_mo_coeff, 0.0_dp)
815 4 : IF (.NOT. use_real_wfn) THEN
816 4 : CALL cp_fm_create(fm_mo_coeff_im, fm_struct)
817 4 : CALL cp_fm_set_all(fm_mo_coeff_im, 0.0_dp)
818 : END IF
819 4 : CALL cp_fm_struct_release(fm_struct)
820 : ELSE
821 6 : CALL get_qs_env(qs_env, mos=mos)
822 14 : DO ispin = 1, nspins
823 8 : CALL get_mo_set(mos(ispin), nmo=nmo)
824 14 : nmo_spin(ispin) = nmo
825 : END DO
826 18 : mo_num = SUM(nmo_spin)
827 : END IF
828 :
829 : ! allocate all the arrays
830 40 : ALLOCATE (mo_coefficient(ao_num, mo_num))
831 10 : mo_coefficient(:, :) = 0.0_dp
832 30 : ALLOCATE (mo_energy(mo_num))
833 10 : mo_energy(:) = 0.0_dp
834 30 : ALLOCATE (mo_occupation(mo_num))
835 10 : mo_occupation(:) = 0.0_dp
836 30 : ALLOCATE (mo_spin(mo_num))
837 10 : mo_spin(:) = 0
838 : ! extra arrays for kpoints
839 10 : IF (do_kpoints) THEN
840 16 : ALLOCATE (mo_coefficient_im(ao_num, mo_num))
841 4 : mo_coefficient_im(:, :) = 0.0_dp
842 12 : ALLOCATE (mo_kpoint(mo_num))
843 4 : mo_kpoint(:) = 0
844 : END IF
845 :
846 : ! in case of kpoints, we do this in 2 steps:
847 : ! 1. we gather the MOs of each kpt and pipe them into a single large distributed fm matrix;
848 : ! 2. we possibly transform the MOs of each kpt to Cartesian AOs and write them in the single large local array;
849 10 : IF (do_kpoints) THEN
850 4 : CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, kp_range=kp_range)
851 :
852 8 : DO ispin = 1, nspins
853 40 : DO ikp = 1, nkp
854 32 : nmo = nmo_spin(ispin)
855 : ! global index to store the MOs
856 32 : imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
857 :
858 : ! do I have this kpoint on this rank?
859 36 : IF (ikp >= kp_range(1) .AND. ikp <= kp_range(2)) THEN
860 32 : ikp_loc = ikp - kp_range(1) + 1
861 : ! get the mo set for this kpoint
862 32 : CALL get_kpoint_env(kp_env(ikp_loc)%kpoint_env, mos=mos_kp)
863 :
864 : ! if MOs are stored with dbcsr, copy them to fm
865 32 : IF (mos_kp(1, ispin)%use_mo_coeff_b) THEN
866 0 : CALL copy_dbcsr_to_fm(mos_kp(1, ispin)%mo_coeff_b, mos_kp(1, ispin)%mo_coeff)
867 : END IF
868 : ! copy real part of MO coefficients to large distributed fm matrix
869 : CALL cp_fm_to_fm_submat_general(mos_kp(1, ispin)%mo_coeff, fm_mo_coeff, &
870 32 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
871 :
872 : ! copy MO energies to local arrays
873 544 : mo_energy(imo + 1:imo + nmo) = mos_kp(1, ispin)%eigenvalues(1:nmo)
874 :
875 : ! copy MO occupations to local arrays
876 544 : mo_occupation(imo + 1:imo + nmo) = mos_kp(1, ispin)%occupation_numbers(1:nmo)
877 :
878 : ! same for the imaginary part of MO coefficients
879 32 : IF (.NOT. use_real_wfn) THEN
880 32 : IF (mos_kp(2, ispin)%use_mo_coeff_b) THEN
881 0 : CALL copy_dbcsr_to_fm(mos_kp(2, ispin)%mo_coeff_b, mos_kp(2, ispin)%mo_coeff)
882 : END IF
883 : CALL cp_fm_to_fm_submat_general(mos_kp(2, ispin)%mo_coeff, fm_mo_coeff_im, &
884 32 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
885 : END IF
886 : ELSE
887 : ! call with a dummy fm for receiving the data
888 : CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff, &
889 0 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
890 0 : IF (.NOT. use_real_wfn) THEN
891 : CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff_im, &
892 0 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
893 : END IF
894 : END IF
895 : END DO
896 : END DO
897 : END IF
898 :
899 : ! reduce MO energies and occupations to the master node
900 10 : IF (do_kpoints) THEN
901 4 : CALL get_kpoint_info(trexio_kpoints, para_env_inter_kp=para_env_inter_kp)
902 4 : CALL para_env_inter_kp%sum(mo_energy)
903 4 : CALL para_env_inter_kp%sum(mo_occupation)
904 : END IF
905 :
906 : ! Bloch-gauge correction (k-points, complex wfn only):
907 : ! Build per-atom agauge matching kpoint_methods.F :: kpoint_initialize. The MO
908 : ! coefficients gathered above are referenced to atoms wrapped into [-1/2, 1/2),
909 : ! while nucleus_coord was written using the raw particle_set(i)%r. We compensate
910 : ! by multiplying each AO column block by exp(-i 2*pi * k * agauge_i) per k-point.
911 10 : IF (do_kpoints .AND. .NOT. use_real_wfn) THEN
912 4 : CALL get_kpoint_info(trexio_kpoints, xkp=xkp)
913 12 : ALLOCATE (agauge(3, natoms))
914 36 : DO iatom = 1, natoms
915 32 : CALL real_to_scaled(scoord, particle_set(iatom)%r(1:3), cell)
916 32 : IF (kpoints%symmetry) THEN
917 16 : r_pbc = pbc_stable(particle_set(iatom)%r(1:3), cell)
918 : ELSE
919 16 : r_pbc = pbc(particle_set(iatom)%r(1:3), cell)
920 : END IF
921 32 : CALL real_to_scaled(scoord_pbc, r_pbc, cell)
922 132 : agauge(:, iatom) = NINT(scoord_pbc - scoord)
923 : END DO
924 : END IF
925 :
926 : ! second step: here we actually put everything in the local arrays for writing to trexio
927 22 : DO ispin = 1, nspins
928 : ! get number of MOs for this spin
929 12 : nmo = nmo_spin(ispin)
930 : ! allocate local temp array to transform the MOs of each kpoint/spin
931 48 : ALLOCATE (mos_sgf(nsgf, nmo))
932 12 : mos_sgf(:, :) = 0.0_dp
933 :
934 12 : IF (do_kpoints) THEN
935 36 : DO ikp = 1, nkp
936 : ! global index to store the MOs
937 32 : imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
938 :
939 : ! store kpoint index
940 544 : mo_kpoint(imo + 1:imo + nmo) = ikp
941 : ! store the MO spins
942 544 : mo_spin(imo + 1:imo + nmo) = ispin - 1
943 :
944 : ! transform and store the MO coefficients
945 32 : CALL cp_fm_get_submatrix(fm_mo_coeff, mos_sgf, 1, imo + 1, nsgf, nmo)
946 32 : IF (save_cartesian) THEN
947 0 : CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient(:, imo + 1:imo + nmo))
948 : ELSE
949 : ! we have to reorder the MOs since CP2K and TREXIO have different conventions
950 3360 : DO i = 1, nsgf
951 56608 : mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
952 : END DO
953 : END IF
954 :
955 : ! we have to do it for the imaginary part as well
956 36 : IF (.NOT. use_real_wfn) THEN
957 32 : CALL cp_fm_get_submatrix(fm_mo_coeff_im, mos_sgf, 1, imo + 1, nsgf, nmo)
958 32 : IF (save_cartesian) THEN
959 0 : CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient_im(:, imo + 1:imo + nmo))
960 : ELSE
961 : ! we have to reorder the MOs since CP2K and TREXIO have different conventions
962 3360 : DO i = 1, nsgf
963 56608 : mo_coefficient_im(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
964 : END DO
965 : END IF
966 :
967 : ! Apply per-atom Bloch-gauge phase factor exp(-i 2*pi * k_ikp * agauge_iatom)
968 : ! to remove the spurious phase the consumer would otherwise pick up from
969 : ! the (raw nucleus_coord, agauge-gauge MO) mismatch.
970 3360 : DO iao = 1, ao_num
971 3328 : iatom = ao_to_atom(iao)
972 13312 : kdotg = 2.0_dp*pi*DOT_PRODUCT(xkp(:, ikp), REAL(agauge(:, iatom), KIND=dp))
973 3328 : cval = COS(kdotg)
974 3328 : sval = SIN(kdotg)
975 56608 : DO j = imo + 1, imo + nmo
976 53248 : re_old = mo_coefficient(iao, j)
977 53248 : im_old = mo_coefficient_im(iao, j)
978 53248 : mo_coefficient(iao, j) = cval*re_old + sval*im_old
979 56576 : mo_coefficient_im(iao, j) = -sval*re_old + cval*im_old
980 : END DO
981 : END DO
982 : END IF
983 : END DO
984 : ELSE ! no k-points
985 : ! global index to store the MOs
986 8 : imo = (ispin - 1)*nmo_spin(1)
987 : ! store the MO energies
988 180 : mo_energy(imo + 1:imo + nmo) = mos(ispin)%eigenvalues
989 : ! store the MO occupations
990 180 : mo_occupation(imo + 1:imo + nmo) = mos(ispin)%occupation_numbers
991 : ! store the MO spins
992 180 : mo_spin(imo + 1:imo + nmo) = ispin - 1
993 :
994 : ! check if we are using the dbcsr mo_coeff and copy them to fm if needed
995 8 : IF (mos(ispin)%use_mo_coeff_b) CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff)
996 :
997 : ! allocate a normal fortran array to store the spherical MO coefficients
998 8 : CALL cp_fm_get_submatrix(mos(ispin)%mo_coeff, mos_sgf)
999 :
1000 8 : IF (save_cartesian) THEN
1001 6 : CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient(:, imo + 1:imo + nmo))
1002 : ELSE
1003 : ! we have to reorder the MOs since CP2K and TREXIO have different conventions
1004 78 : DO i = 1, nsgf
1005 2966 : mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
1006 : END DO
1007 : END IF
1008 : END IF
1009 :
1010 22 : DEALLOCATE (mos_sgf)
1011 : END DO
1012 :
1013 10 : IF (ionode) THEN
1014 5 : rc = trexio_write_mo_type(f, 'Canonical', LEN_TRIM('Canonical') + 1)
1015 5 : CALL trexio_error(rc)
1016 :
1017 5 : rc = trexio_write_mo_num(f, mo_num)
1018 5 : CALL trexio_error(rc)
1019 :
1020 5 : rc = trexio_write_mo_coefficient(f, mo_coefficient)
1021 5 : CALL trexio_error(rc)
1022 :
1023 5 : rc = trexio_write_mo_energy(f, mo_energy)
1024 5 : CALL trexio_error(rc)
1025 :
1026 5 : rc = trexio_write_mo_occupation(f, mo_occupation)
1027 5 : CALL trexio_error(rc)
1028 :
1029 5 : rc = trexio_write_mo_spin(f, mo_spin)
1030 5 : CALL trexio_error(rc)
1031 :
1032 5 : IF (do_kpoints) THEN
1033 2 : rc = trexio_write_mo_coefficient_im(f, mo_coefficient_im)
1034 2 : CALL trexio_error(rc)
1035 :
1036 2 : rc = trexio_write_mo_k_point(f, mo_kpoint)
1037 2 : CALL trexio_error(rc)
1038 : END IF
1039 : END IF
1040 :
1041 10 : DEALLOCATE (mo_coefficient)
1042 10 : DEALLOCATE (mo_energy)
1043 10 : DEALLOCATE (mo_occupation)
1044 10 : DEALLOCATE (mo_spin)
1045 10 : IF (do_kpoints) THEN
1046 4 : DEALLOCATE (mo_coefficient_im)
1047 4 : DEALLOCATE (mo_kpoint)
1048 4 : CALL cp_fm_release(fm_mo_coeff)
1049 4 : CALL cp_fm_release(fm_mo_coeff_im)
1050 : END IF
1051 10 : IF (ALLOCATED(ao_to_atom)) DEALLOCATE (ao_to_atom)
1052 10 : IF (ALLOCATED(agauge)) DEALLOCATE (agauge)
1053 10 : IF (trexio_kpoints_created) CALL kpoint_release(trexio_kpoints)
1054 :
1055 : !========================================================================================!
1056 : ! RDM group
1057 : !========================================================================================!
1058 : !TODO
1059 :
1060 : !========================================================================================!
1061 : ! Energy derivative group
1062 : !========================================================================================!
1063 10 : IF (PRESENT(energy_derivative)) THEN
1064 0 : filename_dE = TRIM(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1065 :
1066 0 : ALLOCATE (dEdP(nsgf, nsgf))
1067 0 : dEdP(:, :) = 0.0_dp
1068 :
1069 0 : DO ispin = 1, nspins
1070 0 : CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1071 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1072 : ! the offsets tell me the global index of the matrix, not the index of the block
1073 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
1074 : row_size=row_size, col_size=col_size, &
1075 0 : row_offset=row_offset, col_offset=col_offset)
1076 :
1077 : ! Copy data from block to array
1078 0 : DO i = 1, row_size
1079 0 : DO j = 1, col_size
1080 0 : dEdP(row_offset + i - 1, col_offset + j - 1) = data_block(i, j)
1081 : END DO
1082 : END DO
1083 : END DO
1084 0 : CALL dbcsr_iterator_stop(iter)
1085 :
1086 : ! symmetrize the matrix if needed
1087 0 : SELECT CASE (dbcsr_get_matrix_type(energy_derivative(ispin)%matrix))
1088 : CASE (dbcsr_type_symmetric)
1089 0 : CALL symmetrize_matrix(dEdP, "upper_to_lower")
1090 : CASE (dbcsr_type_antisymmetric)
1091 0 : CALL symmetrize_matrix(dEdP, "anti_upper_to_lower")
1092 : CASE (dbcsr_type_no_symmetry)
1093 : CASE DEFAULT
1094 0 : CPABORT("Unknown matrix type for energy derivative")
1095 : END SELECT
1096 : END DO
1097 :
1098 : ! reduce the dEdP matrix to the master node
1099 0 : CALL para_env%sum(dEdP)
1100 :
1101 : ! print the dEdP matrix to a file
1102 0 : IF (ionode) THEN
1103 0 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing derivative file ', TRIM(filename_dE)
1104 :
1105 0 : unit_dE = 10
1106 : CALL open_file(file_name=filename_dE, &
1107 : file_action="WRITE", &
1108 : file_status="UNKNOWN", &
1109 0 : unit_number=unit_dE)
1110 0 : WRITE (unit_dE, '(I0, 1X, I0)') nsgf, nsgf
1111 0 : DO i = 1, nsgf
1112 : WRITE (unit_dE, '(*(1X, F15.8))') (dEdP(cp2k_to_trexio_ang_mom(i), &
1113 0 : cp2k_to_trexio_ang_mom(j)), j=1, nsgf)
1114 : END DO
1115 0 : CALL close_file(unit_number=unit_dE)
1116 : END IF
1117 :
1118 0 : DEALLOCATE (dEdP)
1119 : END IF
1120 :
1121 : ! Deallocate arrays used throughout the subroutine
1122 10 : IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1123 10 : IF (ALLOCATED(cp2k_to_trexio_ang_mom)) DEALLOCATE (cp2k_to_trexio_ang_mom)
1124 :
1125 : !========================================================================================!
1126 : ! Close the TREXIO file
1127 : !========================================================================================!
1128 10 : IF (ionode) THEN
1129 5 : rc = trexio_close(f)
1130 5 : CALL trexio_error(rc)
1131 : END IF
1132 :
1133 10 : CALL timestop(handle)
1134 : #else
1135 : MARK_USED(qs_env)
1136 : MARK_USED(trexio_section)
1137 : MARK_USED(energy_derivative)
1138 : CPWARN('TREXIO support has not been enabled in this build.')
1139 : #endif
1140 :
1141 70 : END SUBROUTINE write_trexio
1142 :
1143 : ! **************************************************************************************************
1144 : !> \brief Prepare the k-point object used for TREXIO export.
1145 : !> \param qs_env the QS environment
1146 : !> \param trexio_section the TREXIO print section
1147 : !> \param do_kpoints true when the SCF used k-points
1148 : !> \param kpoints_scf the converged SCF k-point object
1149 : !> \param kpoints_out the k-point object to write
1150 : !> \param created true if kpoints_out must be released by the caller
1151 : ! **************************************************************************************************
1152 22 : SUBROUTINE prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints_scf, &
1153 : kpoints_out, created)
1154 : TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1155 : TYPE(section_vals_type), INTENT(IN), POINTER :: trexio_section
1156 : LOGICAL, INTENT(IN) :: do_kpoints
1157 : TYPE(kpoint_type), POINTER :: kpoints_scf, kpoints_out
1158 : LOGICAL, INTENT(OUT) :: created
1159 :
1160 : #ifdef __TREXIO
1161 : CHARACTER(LEN=*), PARAMETER :: routineN = 'prepare_trexio_kpoint_grid'
1162 :
1163 : CHARACTER(LEN=default_string_length) :: kp_scheme, reuse_reason
1164 : INTEGER :: aligned_blocks, aligned_max_size, handle, &
1165 : nfull, output_unit
1166 : INTEGER, DIMENSION(3) :: nkp_grid
1167 10 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1168 : LOGICAL :: diis_step, full_grid, full_kpoint_grid, &
1169 : gamma_centered, reuse_scf_mos, &
1170 : reused_scf_mos, symmetry
1171 : REAL(KIND=dp) :: aligned_min_svalue, eps_geo, wsum
1172 : REAL(KIND=dp), DIMENSION(3) :: kp_shift
1173 10 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp_source
1174 10 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp_source
1175 : TYPE(cell_type), POINTER :: cell
1176 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
1177 : TYPE(cp_logger_type), POINTER :: logger
1178 10 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
1179 : TYPE(dft_control_type), POINTER :: dft_control
1180 10 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1181 : TYPE(mp_para_env_type), POINTER :: para_env
1182 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1183 10 : POINTER :: sab_nl
1184 10 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1185 : TYPE(qs_scf_env_type), POINTER :: scf_env
1186 : TYPE(scf_control_type), POINTER :: scf_control
1187 :
1188 10 : CALL timeset(routineN, handle)
1189 :
1190 10 : created = .FALSE.
1191 10 : kpoints_out => kpoints_scf
1192 10 : NULLIFY (blacs_env, cell, cell_to_index, dft_control, logger, matrix_ks, matrix_s, mos, &
1193 10 : para_env, particle_set, sab_nl, scf_control, scf_env, wkp_source, xkp_source)
1194 :
1195 10 : CALL section_vals_val_get(trexio_section, "FULL_KPOINT_GRID", l_val=full_kpoint_grid)
1196 10 : IF (.NOT. do_kpoints .OR. .NOT. full_kpoint_grid) THEN
1197 8 : CALL timestop(handle)
1198 8 : RETURN
1199 : END IF
1200 2 : CPASSERT(ASSOCIATED(kpoints_scf))
1201 :
1202 : CALL get_kpoint_info(kpoints_scf, kp_scheme=kp_scheme, symmetry=symmetry, &
1203 : full_grid=full_grid, nkp_grid=nkp_grid, kp_shift=kp_shift, &
1204 2 : gamma_centered=gamma_centered, eps_geo=eps_geo)
1205 2 : IF (.NOT. symmetry .OR. full_grid) THEN
1206 0 : CALL timestop(handle)
1207 0 : RETURN
1208 : END IF
1209 :
1210 2 : SELECT CASE (TRIM(kp_scheme))
1211 : CASE ("MONKHORST-PACK", "MACDONALD", "GENERAL")
1212 : ! supported below
1213 : CASE DEFAULT
1214 2 : CPABORT("TREXIO%FULL_KPOINT_GRID supports only MONKHORST-PACK, MACDONALD, and GENERAL k-points.")
1215 : END SELECT
1216 :
1217 2 : logger => cp_get_default_logger()
1218 2 : output_unit = cp_logger_get_default_io_unit(logger)
1219 2 : CALL section_vals_val_get(trexio_section, "REUSE_SCF_MOS", l_val=reuse_scf_mos)
1220 : CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env, cell=cell, &
1221 : particle_set=particle_set, mos=mos, dft_control=dft_control, &
1222 : sab_orb=sab_nl, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
1223 2 : scf_env=scf_env, scf_control=scf_control)
1224 2 : CPASSERT(ASSOCIATED(para_env))
1225 2 : CPASSERT(ASSOCIATED(blacs_env))
1226 2 : CPASSERT(ASSOCIATED(cell))
1227 2 : CPASSERT(ASSOCIATED(particle_set))
1228 2 : CPASSERT(ASSOCIATED(mos))
1229 2 : CPASSERT(ASSOCIATED(dft_control))
1230 2 : CPASSERT(ASSOCIATED(sab_nl))
1231 2 : CPASSERT(ASSOCIATED(matrix_ks))
1232 2 : CPASSERT(ASSOCIATED(matrix_s))
1233 2 : CPASSERT(ASSOCIATED(scf_env))
1234 2 : CPASSERT(ASSOCIATED(scf_control))
1235 :
1236 2 : NULLIFY (kpoints_out)
1237 2 : CALL kpoint_create(kpoints_out)
1238 2 : kpoints_out%kp_scheme = kp_scheme
1239 2 : kpoints_out%symmetry = .FALSE.
1240 2 : kpoints_out%full_grid = .TRUE.
1241 2 : kpoints_out%verbose = .FALSE.
1242 2 : kpoints_out%use_real_wfn = .FALSE.
1243 2 : kpoints_out%eps_geo = eps_geo
1244 2 : kpoints_out%parallel_group_size = para_env%num_pe
1245 :
1246 4 : SELECT CASE (TRIM(kp_scheme))
1247 : CASE ("MONKHORST-PACK", "MACDONALD")
1248 8 : kpoints_out%nkp_grid(1:3) = nkp_grid(1:3)
1249 8 : kpoints_out%kp_shift(1:3) = kp_shift(1:3)
1250 2 : kpoints_out%gamma_centered = gamma_centered
1251 2 : CALL kpoint_initialize(kpoints_out, particle_set, cell)
1252 : CASE ("GENERAL")
1253 0 : IF (.NOT. ASSOCIATED(kpoints_scf%xkp_input) .OR. &
1254 : .NOT. ASSOCIATED(kpoints_scf%wkp_input)) THEN
1255 0 : CPABORT("TREXIO%FULL_KPOINT_GRID cannot recover the unreduced GENERAL k-point set.")
1256 : END IF
1257 0 : xkp_source => kpoints_scf%xkp_input
1258 0 : wkp_source => kpoints_scf%wkp_input
1259 0 : nfull = SIZE(wkp_source)
1260 0 : wsum = SUM(wkp_source)
1261 0 : IF (wsum <= 0.0_dp) CPABORT("TREXIO%FULL_KPOINT_GRID found invalid GENERAL k-point weights.")
1262 0 : kpoints_out%nkp = nfull
1263 0 : ALLOCATE (kpoints_out%xkp(3, nfull), kpoints_out%wkp(nfull))
1264 0 : kpoints_out%xkp(1:3, 1:nfull) = xkp_source(1:3, 1:nfull)
1265 2 : kpoints_out%wkp(1:nfull) = wkp_source(1:nfull)/wsum
1266 : END SELECT
1267 :
1268 2 : CALL kpoint_env_initialize(kpoints_out, para_env, blacs_env)
1269 2 : CALL kpoint_initialize_mos(kpoints_out, mos)
1270 2 : CALL kpoint_initialize_mo_set(kpoints_out)
1271 2 : CALL kpoint_init_cell_index(kpoints_out, sab_nl, para_env, dft_control%nimages)
1272 :
1273 2 : reused_scf_mos = .FALSE.
1274 2 : reuse_reason = ""
1275 2 : aligned_blocks = 0
1276 2 : aligned_max_size = 0
1277 2 : aligned_min_svalue = 0.0_dp
1278 2 : diis_step = .FALSE.
1279 2 : IF (reuse_scf_mos) THEN
1280 : CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_scf, scf_env, scf_control, .FALSE., &
1281 2 : diis_step)
1282 2 : CALL get_kpoint_info(kpoints_out, cell_to_index=cell_to_index)
1283 : CALL prepare_wannier90_scf_mos(kpoints_out, kpoints_scf, matrix_s, matrix_ks, &
1284 : cell_to_index, sab_nl, para_env, reused_scf_mos, &
1285 : reuse_reason, aligned_blocks, aligned_max_size, &
1286 2 : aligned_min_svalue)
1287 : END IF
1288 2 : IF (reused_scf_mos) THEN
1289 2 : IF (output_unit > 0) THEN
1290 : WRITE (output_unit, '(T2,A)') &
1291 1 : "TREXIO| Reused SCF MO coefficients for the full k-point grid."
1292 1 : IF (aligned_blocks > 0) THEN
1293 : WRITE (output_unit, '(T2,A,I0,A,I0,A,ES10.3)') &
1294 1 : "TREXIO| Ritz-stabilized ", aligned_blocks, &
1295 1 : " degenerate SCF MO subspace(s); largest block has ", aligned_max_size, &
1296 2 : " band(s), min metric eigenvalue ", aligned_min_svalue
1297 : END IF
1298 : END IF
1299 : ELSE
1300 0 : IF (output_unit > 0) THEN
1301 0 : IF (reuse_scf_mos) THEN
1302 : WRITE (output_unit, '(T2,A,A)') &
1303 0 : "TREXIO| Could not reuse SCF MOs: ", TRIM(reuse_reason)
1304 : END IF
1305 : WRITE (output_unit, '(T2,A)') &
1306 0 : "TREXIO| Diagonalizing the full k-point grid for export."
1307 : END IF
1308 0 : diis_step = .FALSE.
1309 : CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_out, scf_env, scf_control, .FALSE., &
1310 0 : diis_step)
1311 : END IF
1312 2 : created = .TRUE.
1313 :
1314 2 : CALL timestop(handle)
1315 : #else
1316 : MARK_USED(qs_env)
1317 : MARK_USED(trexio_section)
1318 : MARK_USED(do_kpoints)
1319 : MARK_USED(kpoints_scf)
1320 : NULLIFY (kpoints_out)
1321 : created = .FALSE.
1322 : #endif
1323 :
1324 10 : END SUBROUTINE prepare_trexio_kpoint_grid
1325 :
1326 : ! **************************************************************************************************
1327 : !> \brief Read a trexio file
1328 : !> \param qs_env the qs environment with all the info of the computation
1329 : !> \param trexio_filename the trexio filename without the extension
1330 : !> \param mo_set_trexio the MO set to read from the trexio file
1331 : !> \param energy_derivative the energy derivative to read from the trexio file
1332 : ! **************************************************************************************************
1333 0 : SUBROUTINE read_trexio(qs_env, trexio_filename, mo_set_trexio, energy_derivative)
1334 : TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1335 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: trexio_filename
1336 : TYPE(mo_set_type), INTENT(OUT), DIMENSION(:), POINTER, OPTIONAL :: mo_set_trexio
1337 : TYPE(dbcsr_p_type), INTENT(OUT), DIMENSION(:), POINTER, OPTIONAL :: energy_derivative
1338 :
1339 : #ifdef __TREXIO
1340 :
1341 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_trexio'
1342 :
1343 : INTEGER :: handle, output_unit, unit_dE
1344 : CHARACTER(len=default_path_length) :: filename, filename_dE
1345 : INTEGER(trexio_t) :: f ! The TREXIO file handle
1346 : INTEGER(trexio_exit_code) :: rc ! TREXIO return code
1347 :
1348 : LOGICAL :: ionode
1349 :
1350 : CHARACTER(LEN=2) :: element_symbol
1351 0 : CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: label
1352 :
1353 : INTEGER :: ao_num, mo_num, nmo, nspins, ispin, nsgf, &
1354 : save_cartesian, i, j, k, l, m, imo, ishell, &
1355 : nshell, shell_num, nucleus_num, natoms, ikind, &
1356 : iatom, nelectron, nrows, ncols, &
1357 : row, col, row_size, col_size, &
1358 : row_offset, col_offset, myprint
1359 : INTEGER, DIMENSION(2) :: nmo_spin, electron_num
1360 0 : INTEGER, DIMENSION(:), ALLOCATABLE :: mo_spin, shell_ang_mom, trexio_to_cp2k_ang_mom
1361 :
1362 : REAL(KIND=dp) :: zeff, maxocc
1363 0 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: mo_energy, mo_occupation, charge
1364 0 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mo_coefficient, mos_sgf, coord, dEdP, temp
1365 0 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: data_block
1366 :
1367 : TYPE(cp_logger_type), POINTER :: logger
1368 : TYPE(cp_fm_type), POINTER :: mo_coeff_ref, mo_coeff_target
1369 : TYPE(mp_para_env_type), POINTER :: para_env
1370 : TYPE(dft_control_type), POINTER :: dft_control
1371 0 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1372 0 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
1373 0 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1374 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1375 : TYPE(dbcsr_iterator_type) :: iter
1376 :
1377 0 : CALL timeset(routineN, handle)
1378 :
1379 0 : NULLIFY (logger, mo_coeff_ref, mo_coeff_target, para_env, dft_control, matrix_s, kind_set, mos, particle_set)
1380 :
1381 0 : logger => cp_get_default_logger()
1382 0 : output_unit = cp_logger_get_default_io_unit(logger)
1383 0 : myprint = logger%iter_info%print_level
1384 :
1385 0 : CPASSERT(ASSOCIATED(qs_env))
1386 :
1387 : ! get filename
1388 0 : IF (.NOT. PRESENT(trexio_filename)) THEN
1389 0 : filename = TRIM(logger%iter_info%project_name)//'-TREXIO.h5'
1390 0 : filename_dE = TRIM(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1391 : ELSE
1392 0 : filename = TRIM(trexio_filename)//'.h5'
1393 0 : filename_dE = TRIM(trexio_filename)//'.dEdP.dat'
1394 : END IF
1395 :
1396 0 : CALL get_qs_env(qs_env, para_env=para_env)
1397 0 : ionode = para_env%is_source()
1398 :
1399 : ! Open the TREXIO file and check that we have the same molecule as in qs_env
1400 0 : IF (ionode) THEN
1401 0 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Opening file named ', TRIM(filename)
1402 0 : f = trexio_open(filename, 'r', TREXIO_HDF5, rc)
1403 0 : CALL trexio_error(rc)
1404 :
1405 0 : IF (myprint > medium_print_level) THEN
1406 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecule information...'
1407 : END IF
1408 0 : rc = trexio_read_nucleus_num(f, nucleus_num)
1409 0 : CALL trexio_error(rc)
1410 :
1411 0 : IF (myprint > medium_print_level) THEN
1412 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear coordinates...'
1413 : END IF
1414 0 : ALLOCATE (coord(3, nucleus_num))
1415 0 : rc = trexio_read_nucleus_coord(f, coord)
1416 0 : CALL trexio_error(rc)
1417 :
1418 0 : IF (myprint > medium_print_level) THEN
1419 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear labels...'
1420 : END IF
1421 0 : ALLOCATE (label(nucleus_num))
1422 0 : rc = trexio_read_nucleus_label(f, label, 3)
1423 0 : CALL trexio_error(rc)
1424 :
1425 0 : IF (myprint > medium_print_level) THEN
1426 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear charges...'
1427 : END IF
1428 0 : ALLOCATE (charge(nucleus_num))
1429 0 : rc = trexio_read_nucleus_charge(f, charge)
1430 0 : CALL trexio_error(rc)
1431 :
1432 : ! get the same info from qs_env
1433 0 : CALL get_qs_env(qs_env, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
1434 :
1435 : ! check that we have the same number of atoms
1436 0 : CPASSERT(nucleus_num == natoms)
1437 :
1438 0 : DO iatom = 1, natoms
1439 : ! compare the coordinates within a certain tolerance
1440 0 : DO i = 1, 3
1441 0 : CPASSERT(ABS(coord(i, iatom) - particle_set(iatom)%r(i)) < 1.0E-6_dp)
1442 : END DO
1443 :
1444 : ! figure out the element symbol and to which kind_set entry this atomic_kind corresponds to
1445 0 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
1446 : ! check that the element symbol is the same
1447 0 : CPASSERT(TRIM(element_symbol) == TRIM(label(iatom)))
1448 :
1449 : ! get the effective nuclear charge for this kind
1450 0 : CALL get_qs_kind(kind_set(ikind), zeff=zeff)
1451 : ! check that the nuclear charge is also the same
1452 0 : CPASSERT(charge(iatom) == zeff)
1453 : END DO
1454 :
1455 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Molecule is the same as in qs_env'
1456 : ! if we get here, we have the same molecule
1457 0 : DEALLOCATE (coord)
1458 0 : DEALLOCATE (label)
1459 0 : DEALLOCATE (charge)
1460 :
1461 : ! get info from trexio to map cp2k and trexio AOs
1462 0 : rc = trexio_read_ao_cartesian(f, save_cartesian)
1463 0 : CALL trexio_error(rc)
1464 :
1465 0 : rc = trexio_read_ao_num(f, ao_num)
1466 0 : CALL trexio_error(rc)
1467 :
1468 0 : rc = trexio_read_basis_shell_num(f, shell_num)
1469 0 : CALL trexio_error(rc)
1470 : END IF
1471 :
1472 0 : CALL para_env%bcast(save_cartesian, para_env%source)
1473 0 : CALL para_env%bcast(ao_num, para_env%source)
1474 0 : CALL para_env%bcast(shell_num, para_env%source)
1475 :
1476 0 : IF (save_cartesian == 1) THEN
1477 0 : CPABORT('Reading Cartesian AOs is not yet supported.')
1478 : END IF
1479 :
1480 : ! check that the number of AOs and shells is the same
1481 0 : CALL get_qs_env(qs_env, qs_kind_set=kind_set)
1482 0 : CALL get_qs_kind_set(kind_set, nsgf=nsgf, nshell=nshell)
1483 0 : CPASSERT(ao_num == nsgf)
1484 0 : CPASSERT(shell_num == nshell)
1485 :
1486 0 : ALLOCATE (shell_ang_mom(shell_num))
1487 0 : shell_ang_mom(:) = 0
1488 :
1489 0 : IF (ionode) THEN
1490 0 : IF (myprint > medium_print_level) THEN
1491 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading shell angular momenta...'
1492 : END IF
1493 0 : rc = trexio_read_basis_shell_ang_mom(f, shell_ang_mom)
1494 0 : CALL trexio_error(rc)
1495 : END IF
1496 :
1497 0 : CALL para_env%bcast(shell_ang_mom, para_env%source)
1498 :
1499 : ! AO order map from TREXIO to CP2K convention
1500 : ! from m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
1501 : ! to m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
1502 0 : ALLOCATE (trexio_to_cp2k_ang_mom(nsgf))
1503 0 : i = 0
1504 0 : DO ishell = 1, shell_num
1505 0 : l = shell_ang_mom(ishell)
1506 0 : DO k = 1, 2*l + 1
1507 0 : m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
1508 0 : trexio_to_cp2k_ang_mom(i + l + 1 + m) = i + k
1509 : END DO
1510 0 : i = i + 2*l + 1
1511 : END DO
1512 0 : CPASSERT(i == nsgf)
1513 :
1514 : ! check whether we want to read MOs
1515 0 : IF (PRESENT(mo_set_trexio)) THEN
1516 0 : IF (output_unit > 1) THEN
1517 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecular orbitals...'
1518 : END IF
1519 :
1520 : ! at the moment, we assume that the basis set is the same
1521 : ! first we read all arrays lengths we need from the trexio file
1522 0 : IF (ionode) THEN
1523 0 : rc = trexio_read_mo_num(f, mo_num)
1524 0 : CALL trexio_error(rc)
1525 :
1526 0 : rc = trexio_read_electron_up_num(f, electron_num(1))
1527 0 : CALL trexio_error(rc)
1528 :
1529 0 : rc = trexio_read_electron_dn_num(f, electron_num(2))
1530 0 : CALL trexio_error(rc)
1531 : END IF
1532 :
1533 : ! broadcast information to all processors and allocate arrays
1534 0 : CALL para_env%bcast(mo_num, para_env%source)
1535 0 : CALL para_env%bcast(electron_num, para_env%source)
1536 :
1537 : ! check that the number of MOs is the same
1538 0 : CALL get_qs_env(qs_env, mos=mos, dft_control=dft_control)
1539 0 : nspins = dft_control%nspins
1540 0 : nmo_spin(:) = 0
1541 0 : DO ispin = 1, nspins
1542 0 : CALL get_mo_set(mos(ispin), nmo=nmo)
1543 0 : nmo_spin(ispin) = nmo
1544 : END DO
1545 0 : CPASSERT(mo_num == SUM(nmo_spin))
1546 :
1547 0 : ALLOCATE (mo_coefficient(ao_num, mo_num))
1548 0 : ALLOCATE (mo_energy(mo_num))
1549 0 : ALLOCATE (mo_occupation(mo_num))
1550 0 : ALLOCATE (mo_spin(mo_num))
1551 :
1552 0 : mo_coefficient(:, :) = 0.0_dp
1553 0 : mo_energy(:) = 0.0_dp
1554 0 : mo_occupation(:) = 0.0_dp
1555 0 : mo_spin(:) = 0
1556 :
1557 : ! read the MOs info
1558 0 : IF (ionode) THEN
1559 0 : IF (myprint > medium_print_level) THEN
1560 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO coefficients...'
1561 : END IF
1562 0 : rc = trexio_read_mo_coefficient(f, mo_coefficient)
1563 0 : CALL trexio_error(rc)
1564 :
1565 0 : IF (myprint > medium_print_level) THEN
1566 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO energies...'
1567 : END IF
1568 0 : rc = trexio_read_mo_energy(f, mo_energy)
1569 0 : CALL trexio_error(rc)
1570 :
1571 0 : IF (myprint > medium_print_level) THEN
1572 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO occupations...'
1573 : END IF
1574 0 : rc = trexio_read_mo_occupation(f, mo_occupation)
1575 0 : CALL trexio_error(rc)
1576 :
1577 0 : IF (myprint > medium_print_level) THEN
1578 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO spins...'
1579 : END IF
1580 0 : rc = trexio_read_mo_spin(f, mo_spin)
1581 0 : CALL trexio_error(rc)
1582 : END IF
1583 :
1584 : ! broadcast the data to all processors
1585 0 : CALL para_env%bcast(mo_coefficient, para_env%source)
1586 0 : CALL para_env%bcast(mo_energy, para_env%source)
1587 0 : CALL para_env%bcast(mo_occupation, para_env%source)
1588 0 : CALL para_env%bcast(mo_spin, para_env%source)
1589 :
1590 : ! assume nspins and nmo_spin match the ones in the trexio file
1591 : ! reorder magnetic quantum number
1592 0 : DO ispin = 1, nspins
1593 : ! global MOs index
1594 0 : imo = (ispin - 1)*nmo_spin(1)
1595 : ! get number of MOs for this spin
1596 0 : nmo = nmo_spin(ispin)
1597 : ! allocate local temp array to read MOs
1598 0 : ALLOCATE (mos_sgf(nsgf, nmo))
1599 0 : mos_sgf(:, :) = 0.0_dp
1600 :
1601 : ! we need to reorder the MOs according to CP2K convention
1602 0 : DO i = 1, nsgf
1603 0 : mos_sgf(i, :) = mo_coefficient(trexio_to_cp2k_ang_mom(i), imo + 1:imo + nmo)
1604 : END DO
1605 :
1606 0 : IF (nspins == 1) THEN
1607 0 : maxocc = 2.0_dp
1608 0 : nelectron = electron_num(1) + electron_num(2)
1609 : ELSE
1610 0 : maxocc = 1.0_dp
1611 0 : nelectron = electron_num(ispin)
1612 : END IF
1613 : ! the right number of active electrons per spin channel is initialized further down
1614 0 : CALL allocate_mo_set(mo_set_trexio(ispin), nsgf, nmo, nelectron, 0.0_dp, maxocc, 0.0_dp)
1615 :
1616 0 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff_ref)
1617 0 : CALL init_mo_set(mo_set_trexio(ispin), fm_ref=mo_coeff_ref, name="TREXIO MOs")
1618 :
1619 0 : CALL get_mo_set(mo_set_trexio(ispin), mo_coeff=mo_coeff_target)
1620 0 : DO j = 1, nmo
1621 : ! make sure I copy the right spin channel
1622 0 : CPASSERT(mo_spin(j) == ispin - 1)
1623 0 : mo_set_trexio(ispin)%eigenvalues(j) = mo_energy(imo + j)
1624 0 : mo_set_trexio(ispin)%occupation_numbers(j) = mo_occupation(imo + j)
1625 0 : DO i = 1, nsgf
1626 0 : CALL cp_fm_set_element(mo_coeff_target, i, j, mos_sgf(i, j))
1627 : END DO
1628 : END DO
1629 :
1630 0 : DEALLOCATE (mos_sgf)
1631 : END DO
1632 :
1633 0 : DEALLOCATE (mo_coefficient)
1634 0 : DEALLOCATE (mo_energy)
1635 0 : DEALLOCATE (mo_occupation)
1636 0 : DEALLOCATE (mo_spin)
1637 :
1638 : END IF ! if MOs should be read
1639 :
1640 : ! check whether we want to read derivatives
1641 0 : IF (PRESENT(energy_derivative)) THEN
1642 0 : IF (output_unit > 1) THEN
1643 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading energy derivatives...'
1644 : END IF
1645 :
1646 : ! Temporary solution: allocate here the energy derivatives matrix here
1647 : ! assuming that nsgf is the same as the number read from the dEdP file
1648 : ! TODO: once available in TREXIO, first read size and then allocate
1649 : ! in the same way done for the MOs
1650 0 : ALLOCATE (temp(nsgf, nsgf))
1651 0 : temp(:, :) = 0.0_dp
1652 :
1653 : ! check if file exists and open it
1654 0 : IF (ionode) THEN
1655 0 : IF (file_exists(filename_dE)) THEN
1656 0 : CALL open_file(file_name=filename_dE, file_status="OLD", unit_number=unit_dE)
1657 : ELSE
1658 0 : CPABORT("Energy derivatives file "//TRIM(filename_dE)//" not found")
1659 : END IF
1660 :
1661 : ! read the header and check everything is fine
1662 0 : IF (myprint > medium_print_level) THEN
1663 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading header information...'
1664 : END IF
1665 0 : READ (unit_dE, *) nrows, ncols
1666 0 : IF (myprint > medium_print_level) THEN
1667 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Check size of dEdP matrix...'
1668 : END IF
1669 0 : CPASSERT(nrows == nsgf)
1670 0 : CPASSERT(ncols == nsgf)
1671 :
1672 : ! read the data
1673 0 : IF (myprint > medium_print_level) THEN
1674 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading dEdP matrix...'
1675 : END IF
1676 : ! Read the data matrix
1677 0 : DO i = 1, nrows
1678 0 : READ (unit_dE, *) (temp(i, j), j=1, ncols)
1679 : END DO
1680 :
1681 0 : CALL close_file(unit_number=unit_dE)
1682 : END IF
1683 :
1684 : ! send data to all processes
1685 0 : CALL para_env%bcast(temp, para_env%source)
1686 :
1687 : ! Reshuffle
1688 0 : ALLOCATE (dEdP(nsgf, nsgf))
1689 0 : dEdP(:, :) = 0.0_dp
1690 :
1691 : ! Reorder rows and columns according to trexio_to_cp2k_ang_mom mapping
1692 0 : DO j = 1, nsgf
1693 0 : DO i = 1, nsgf
1694 : ! either this
1695 0 : dEdP(i, j) = temp(trexio_to_cp2k_ang_mom(i), trexio_to_cp2k_ang_mom(j))
1696 : ! or this
1697 : ! dEdP(cp2k_to_trexio_ang_mom(i), cp2k_to_trexio_ang_mom(j)) = temp(i, j)
1698 : END DO
1699 : END DO
1700 :
1701 0 : DEALLOCATE (temp)
1702 :
1703 0 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
1704 0 : DO ispin = 1, nspins
1705 0 : ALLOCATE (energy_derivative(ispin)%matrix)
1706 :
1707 : ! we use the overlap matrix as a template, copying it but removing the sparsity
1708 : CALL dbcsr_copy(energy_derivative(ispin)%matrix, matrix_s(1)%matrix, &
1709 0 : name='Energy Derivative', keep_sparsity=.FALSE.)
1710 0 : CALL dbcsr_set(energy_derivative(ispin)%matrix, 0.0_dp)
1711 :
1712 0 : CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1713 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1714 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
1715 : row_size=row_size, col_size=col_size, &
1716 0 : row_offset=row_offset, col_offset=col_offset)
1717 :
1718 : ! Copy data from array to block
1719 0 : DO i = 1, row_size
1720 0 : DO j = 1, col_size
1721 0 : data_block(i, j) = dEdP(row_offset + i - 1, col_offset + j - 1)
1722 : END DO
1723 : END DO
1724 : END DO
1725 0 : CALL dbcsr_iterator_stop(iter)
1726 : END DO
1727 :
1728 0 : DEALLOCATE (dEdP)
1729 : END IF ! finished reading energy derivatives
1730 :
1731 : ! Clean up
1732 0 : IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1733 0 : IF (ALLOCATED(trexio_to_cp2k_ang_mom)) DEALLOCATE (trexio_to_cp2k_ang_mom)
1734 :
1735 : ! Close the TREXIO file
1736 0 : IF (ionode) THEN
1737 0 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Closing file named ', TRIM(filename)
1738 0 : rc = trexio_close(f)
1739 0 : CALL trexio_error(rc)
1740 : END IF
1741 :
1742 0 : CALL timestop(handle)
1743 :
1744 : #else
1745 : MARK_USED(qs_env)
1746 : MARK_USED(trexio_filename)
1747 : MARK_USED(mo_set_trexio)
1748 : MARK_USED(energy_derivative)
1749 : CPWARN('TREXIO support has not been enabled in this build.')
1750 : CPABORT('TREXIO Not Available')
1751 : #endif
1752 :
1753 0 : END SUBROUTINE read_trexio
1754 :
1755 : #ifdef __TREXIO
1756 : ! **************************************************************************************************
1757 : !> \brief Handles TREXIO errors
1758 : !> \param rc the TREXIO return code
1759 : ! **************************************************************************************************
1760 243 : SUBROUTINE trexio_error(rc)
1761 : INTEGER(trexio_exit_code), INTENT(IN) :: rc
1762 :
1763 : CHARACTER(LEN=128) :: err_msg
1764 :
1765 243 : IF (rc /= TREXIO_SUCCESS) THEN
1766 0 : CALL trexio_string_of_error(rc, err_msg)
1767 0 : CPABORT('TREXIO Error: '//TRIM(err_msg))
1768 : END IF
1769 :
1770 243 : END SUBROUTINE trexio_error
1771 :
1772 : ! **************************************************************************************************
1773 : !> \brief Computes the nuclear repulsion energy of a molecular system
1774 : !> \param particle_set the set of particles in the system
1775 : !> \param kind_set the set of qs_kinds in the system
1776 : !> \param e_nn the nuclear repulsion energy
1777 : ! **************************************************************************************************
1778 2 : SUBROUTINE nuclear_repulsion_energy(particle_set, kind_set, e_nn)
1779 : TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1780 : POINTER :: particle_set
1781 : TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1782 : POINTER :: kind_set
1783 : REAL(KIND=dp), INTENT(OUT) :: e_nn
1784 :
1785 : INTEGER :: i, ikind, j, jkind, natoms
1786 : REAL(KIND=dp) :: r_ij, zeff_i, zeff_j
1787 :
1788 2 : natoms = SIZE(particle_set)
1789 2 : e_nn = 0.0_dp
1790 4 : DO i = 1, natoms
1791 2 : CALL get_atomic_kind(particle_set(i)%atomic_kind, kind_number=ikind)
1792 2 : CALL get_qs_kind(kind_set(ikind), zeff=zeff_i)
1793 4 : DO j = i + 1, natoms
1794 0 : r_ij = NORM2(particle_set(i)%r - particle_set(j)%r)
1795 :
1796 0 : CALL get_atomic_kind(particle_set(j)%atomic_kind, kind_number=jkind)
1797 0 : CALL get_qs_kind(kind_set(jkind), zeff=zeff_j)
1798 :
1799 2 : e_nn = e_nn + zeff_i*zeff_j/r_ij
1800 : END DO
1801 : END DO
1802 :
1803 2 : END SUBROUTINE nuclear_repulsion_energy
1804 :
1805 : ! **************************************************************************************************
1806 : !> \brief Returns the normalization coefficient for a spherical GTO
1807 : !> \param l the angular momentum quantum number
1808 : !> \param expnt the exponent of the Gaussian function
1809 : !> \return ...
1810 : ! **************************************************************************************************
1811 580 : FUNCTION sgf_norm(l, expnt) RESULT(norm)
1812 : INTEGER, INTENT(IN) :: l
1813 : REAL(KIND=dp), INTENT(IN) :: expnt
1814 : REAL(KIND=dp) :: norm
1815 :
1816 580 : IF (l >= 0) THEN
1817 580 : norm = SQRT(2**(2*l + 3)*fac(l + 1)*(2*expnt)**(l + 1.5)/(fac(2*l + 2)*SQRT(pi)))
1818 : ELSE
1819 0 : CPABORT("The angular momentum should be >= 0!")
1820 : END IF
1821 :
1822 580 : END FUNCTION sgf_norm
1823 :
1824 : ! **************************************************************************************************
1825 : !> \brief Computes a spherical to cartesian MO transformation (solid harmonics in reality)
1826 : !> \param mos_sgf the MO coefficients in spherical AO basis
1827 : !> \param particle_set the set of particles in the system
1828 : !> \param qs_kind_set the set of qs_kinds in the system
1829 : !> \param mos_cgf the transformed MO coefficients in Cartesian AO basis
1830 : ! **************************************************************************************************
1831 6 : SUBROUTINE spherical_to_cartesian_mo(mos_sgf, particle_set, qs_kind_set, mos_cgf)
1832 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: mos_sgf
1833 : TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1834 : POINTER :: particle_set
1835 : TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1836 : POINTER :: qs_kind_set
1837 : REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: mos_cgf
1838 :
1839 : INTEGER :: iatom, icgf, ikind, iset, isgf, ishell, &
1840 : lshell, ncgf, nmo, nset, nsgf
1841 6 : INTEGER, DIMENSION(:), POINTER :: nshell
1842 6 : INTEGER, DIMENSION(:, :), POINTER :: l
1843 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1844 :
1845 6 : CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1846 :
1847 3586 : mos_cgf(:, :) = 0.0_dp
1848 6 : nmo = SIZE(mos_sgf, 2)
1849 :
1850 : ! Transform spherical MOs to Cartesian MOs
1851 6 : icgf = 1
1852 6 : isgf = 1
1853 20 : DO iatom = 1, SIZE(particle_set)
1854 14 : NULLIFY (orb_basis_set)
1855 14 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1856 14 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1857 :
1858 34 : IF (ASSOCIATED(orb_basis_set)) THEN
1859 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1860 : nset=nset, &
1861 : nshell=nshell, &
1862 14 : l=l)
1863 54 : DO iset = 1, nset
1864 98 : DO ishell = 1, nshell(iset)
1865 44 : lshell = l(ishell, iset)
1866 : CALL dgemm("T", "N", nco(lshell), nmo, nso(lshell), 1.0_dp, &
1867 : orbtramat(lshell)%c2s, nso(lshell), &
1868 : mos_sgf(isgf, 1), nsgf, 0.0_dp, &
1869 44 : mos_cgf(icgf, 1), ncgf)
1870 44 : icgf = icgf + nco(lshell)
1871 84 : isgf = isgf + nso(lshell)
1872 : END DO
1873 : END DO
1874 : ELSE
1875 : ! assume atom without basis set
1876 0 : CPABORT("Unknown basis set type")
1877 : END IF
1878 : END DO ! iatom
1879 :
1880 6 : END SUBROUTINE spherical_to_cartesian_mo
1881 :
1882 : ! **************************************************************************************************
1883 : !> \brief Computes a cartesian to spherical MO transformation
1884 : !> \param mos_cgf the transformed MO coefficients in Cartesian AO basis
1885 : !> \param particle_set the set of particles in the system
1886 : !> \param qs_kind_set the set of qs_kinds in the system
1887 : !> \param mos_sgf the MO coefficients in spherical AO basis
1888 : ! **************************************************************************************************
1889 0 : SUBROUTINE cartesian_to_spherical_mo(mos_cgf, particle_set, qs_kind_set, mos_sgf)
1890 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: mos_cgf
1891 : TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1892 : POINTER :: particle_set
1893 : TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1894 : POINTER :: qs_kind_set
1895 : REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: mos_sgf
1896 :
1897 : INTEGER :: iatom, icgf, ikind, iset, isgf, ishell, &
1898 : lshell, ncgf, nmo, nset, nsgf
1899 0 : INTEGER, DIMENSION(:), POINTER :: nshell
1900 0 : INTEGER, DIMENSION(:, :), POINTER :: l
1901 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1902 :
1903 0 : CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1904 :
1905 0 : mos_sgf(:, :) = 0.0_dp
1906 0 : nmo = SIZE(mos_cgf, 2)
1907 :
1908 : ! Transform Cartesian MOs to spherical MOs
1909 0 : icgf = 1
1910 0 : isgf = 1
1911 0 : DO iatom = 1, SIZE(particle_set)
1912 0 : NULLIFY (orb_basis_set)
1913 0 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1914 0 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1915 :
1916 0 : IF (ASSOCIATED(orb_basis_set)) THEN
1917 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1918 : nset=nset, &
1919 : nshell=nshell, &
1920 0 : l=l)
1921 0 : DO iset = 1, nset
1922 0 : DO ishell = 1, nshell(iset)
1923 0 : lshell = l(ishell, iset)
1924 : CALL dgemm("N", "N", nso(lshell), nmo, nco(lshell), 1.0_dp, &
1925 : orbtramat(lshell)%s2c, nso(lshell), &
1926 : mos_cgf(icgf, 1), ncgf, 0.0_dp, &
1927 0 : mos_sgf(isgf, 1), nsgf)
1928 0 : icgf = icgf + nco(lshell)
1929 0 : isgf = isgf + nso(lshell)
1930 : END DO
1931 : END DO
1932 : ELSE
1933 : ! assume atom without basis set
1934 0 : CPABORT("Unknown basis set type")
1935 : END IF
1936 : END DO ! iatom
1937 :
1938 0 : END SUBROUTINE cartesian_to_spherical_mo
1939 : #endif
1940 :
1941 : END MODULE trexio_utils
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