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
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 :: pbc1, which uses
192 : ! s = s - perd * ANINT(s)
193 : ! Hence the effective per-atom gauge is agauge(:,i) = -ANINT(scoord(:,i)), i.e.
194 : ! Fortran's round-half-away-from-zero ANINT (so e.g. scoord=+1/2 wraps to -1/2 and
195 : ! scoord=-1/2 wraps to +1/2). Note that the agauge in kpoint_methods.F ::
196 : ! kpoint_initialize is the SYMMETRY-DETECTION gauge (with a -eps_geo offset) and is
197 : ! NOT the one the matrix builder uses; we must mirror pbc1 here. Since nucleus_coord
198 : ! is written as the raw particle_set(i)%r, we rephase each atom's MO block by
199 : ! exp(-i 2*pi * k * agauge_i) so the (coord, MO) pair is self-consistent in the
200 : ! standard Bloch convention used by TREXIO consumers.
201 10 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: agauge
202 : REAL(KIND=dp) :: scoord(3), kdotg, cval, sval, re_old, im_old
203 10 : INTEGER, DIMENSION(:), POINTER :: nshell, npgf
204 10 : INTEGER, DIMENSION(:, :), POINTER :: l_shell_set
205 10 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: charge, shell_factor, exponents, coefficients, &
206 10 : prim_factor, ao_normalization, mo_energy, &
207 10 : mo_occupation, Sgcc, ecp_coefficients, &
208 10 : sgf_coefficients
209 10 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp, norm_cgf
210 10 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: coord, mo_coefficient, mo_coefficient_im, &
211 10 : mos_sgf, dEdP, Sloc
212 10 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: zetas, data_block, xkp
213 10 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
214 :
215 10 : CALL timeset(routineN, handle)
216 :
217 10 : NULLIFY (cell, logger, dft_control, basis_set, kpoints, trexio_kpoints, particle_set, &
218 10 : energy, kind_set)
219 10 : NULLIFY (sgp_potential, mos, mos_kp, kp_env, para_env, para_env_inter_kp, blacs_env)
220 10 : NULLIFY (fm_struct, nshell, npgf, l_shell_set, wkp, norm_cgf, zetas, data_block, gcc)
221 :
222 10 : logger => cp_get_default_logger()
223 10 : output_unit = cp_logger_get_default_io_unit(logger)
224 :
225 10 : CPASSERT(ASSOCIATED(qs_env))
226 :
227 : ! get filename
228 10 : CALL section_vals_val_get(trexio_section, "FILENAME", c_val=filename, explicit=explicit)
229 10 : IF (.NOT. explicit) THEN
230 8 : filename = TRIM(logger%iter_info%project_name)//'-TREXIO.h5'
231 : ELSE
232 2 : filename = TRIM(filename)//'.h5'
233 : END IF
234 :
235 10 : CALL get_qs_env(qs_env, para_env=para_env)
236 10 : ionode = para_env%is_source()
237 10 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints)
238 10 : trexio_kpoints => kpoints
239 : trexio_kpoints_created = .FALSE.
240 : CALL prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints, &
241 10 : trexio_kpoints, trexio_kpoints_created)
242 :
243 : ! inquire whether a file with the same name already exists, if yes, delete it
244 10 : IF (ionode) THEN
245 5 : IF (file_exists(filename)) THEN
246 0 : CALL open_file(filename, unit_number=unit_trexio)
247 0 : CALL close_file(unit_number=unit_trexio, file_status="DELETE")
248 : END IF
249 :
250 : !========================================================================================!
251 : ! Open the TREXIO file
252 : !========================================================================================!
253 5 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing trexio file ', TRIM(filename)
254 5 : f = trexio_open(filename, 'w', TREXIO_HDF5, rc)
255 5 : CALL trexio_error(rc)
256 :
257 : !========================================================================================!
258 : ! Metadata group
259 : !========================================================================================!
260 5 : rc = trexio_write_metadata_code_num(f, 1)
261 5 : CALL trexio_error(rc)
262 :
263 5 : rc = trexio_write_metadata_code(f, cp2k_version, LEN_TRIM(cp2k_version) + 1)
264 5 : CALL trexio_error(rc)
265 :
266 : !========================================================================================!
267 : ! Nucleus group
268 : !========================================================================================!
269 5 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
270 :
271 5 : rc = trexio_write_nucleus_num(f, natoms)
272 5 : CALL trexio_error(rc)
273 :
274 15 : ALLOCATE (coord(3, natoms))
275 10 : ALLOCATE (label(natoms))
276 15 : ALLOCATE (charge(natoms))
277 26 : DO iatom = 1, natoms
278 : ! store the coordinates
279 84 : coord(:, iatom) = particle_set(iatom)%r(1:3)
280 : ! figure out the element symbol and to which kind_set entry this atomic_kind corresponds to
281 21 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
282 : ! store the element symbol
283 21 : label(iatom) = element_symbol
284 : ! get and store the effective nuclear charge of this kind_type (ikind)
285 21 : CALL get_qs_kind(kind_set(ikind), zeff=zeff)
286 26 : charge(iatom) = zeff
287 : END DO
288 :
289 5 : rc = trexio_write_nucleus_coord(f, coord)
290 5 : CALL trexio_error(rc)
291 5 : DEALLOCATE (coord)
292 :
293 5 : rc = trexio_write_nucleus_charge(f, charge)
294 5 : CALL trexio_error(rc)
295 5 : DEALLOCATE (charge)
296 :
297 5 : rc = trexio_write_nucleus_label(f, label, 3)
298 5 : CALL trexio_error(rc)
299 5 : DEALLOCATE (label)
300 :
301 : ! nuclear repulsion energy well-defined for molecules only
302 20 : IF (SUM(cell%perd) == 0) THEN
303 2 : CALL nuclear_repulsion_energy(particle_set, kind_set, e_nn)
304 2 : rc = trexio_write_nucleus_repulsion(f, e_nn)
305 2 : CALL trexio_error(rc)
306 : END IF
307 :
308 : !========================================================================================!
309 : ! Cell group
310 : !========================================================================================!
311 5 : rc = trexio_write_cell_a(f, cell%hmat(:, 1))
312 5 : CALL trexio_error(rc)
313 :
314 5 : rc = trexio_write_cell_b(f, cell%hmat(:, 2))
315 5 : CALL trexio_error(rc)
316 :
317 5 : rc = trexio_write_cell_c(f, cell%hmat(:, 3))
318 5 : CALL trexio_error(rc)
319 :
320 5 : rc = trexio_write_cell_g_a(f, cell%h_inv(:, 1))
321 5 : CALL trexio_error(rc)
322 :
323 5 : rc = trexio_write_cell_g_b(f, cell%h_inv(:, 2))
324 5 : CALL trexio_error(rc)
325 :
326 5 : rc = trexio_write_cell_g_c(f, cell%h_inv(:, 3))
327 5 : CALL trexio_error(rc)
328 :
329 5 : rc = trexio_write_cell_two_pi(f, 0)
330 5 : CALL trexio_error(rc)
331 :
332 : !========================================================================================!
333 : ! PBC group
334 : !========================================================================================!
335 5 : periodic = 0
336 20 : IF (SUM(cell%perd) /= 0) periodic = 1
337 5 : rc = trexio_write_pbc_periodic(f, periodic)
338 5 : CALL trexio_error(rc)
339 :
340 5 : IF (do_kpoints) THEN
341 2 : CALL get_kpoint_info(trexio_kpoints, nkp=nkp, xkp=xkp, wkp=wkp)
342 :
343 2 : rc = trexio_write_pbc_k_point_num(f, nkp)
344 2 : CALL trexio_error(rc)
345 :
346 2 : rc = trexio_write_pbc_k_point(f, xkp)
347 2 : CALL trexio_error(rc)
348 :
349 2 : rc = trexio_write_pbc_k_point_weight(f, wkp)
350 2 : CALL trexio_error(rc)
351 : END IF
352 :
353 : !========================================================================================!
354 : ! Electron group
355 : !========================================================================================!
356 5 : CALL get_qs_env(qs_env, dft_control=dft_control, nelectron_total=nel_tot)
357 :
358 5 : rc = trexio_write_electron_num(f, nel_tot)
359 5 : CALL trexio_error(rc)
360 :
361 5 : nspins = dft_control%nspins
362 5 : IF (nspins == 1) THEN
363 : ! it is a spin-restricted calculation and we need to split the electrons manually,
364 : ! because in CP2K they are all otherwise weirdly stored in nelectron_spin(1)
365 4 : nel_spin(1) = nel_tot/2
366 4 : nel_spin(2) = nel_tot/2
367 : ELSE
368 : ! for UKS/ROKS, the two spin channels are populated correctly and according to
369 : ! the multiplicity
370 1 : CALL get_qs_env(qs_env, nelectron_spin=nel_spin)
371 : END IF
372 5 : rc = trexio_write_electron_up_num(f, nel_spin(1))
373 5 : CALL trexio_error(rc)
374 5 : rc = trexio_write_electron_dn_num(f, nel_spin(2))
375 5 : CALL trexio_error(rc)
376 :
377 : !========================================================================================!
378 : ! State group
379 : !========================================================================================!
380 5 : CALL get_qs_env(qs_env, energy=energy)
381 :
382 5 : rc = trexio_write_state_num(f, 1)
383 5 : CALL trexio_error(rc)
384 :
385 5 : rc = trexio_write_state_id(f, 1)
386 5 : CALL trexio_error(rc)
387 :
388 : ! rc = trexio_write_state_energy(f, energy%total)
389 5 : CALL trexio_error(rc)
390 :
391 : END IF ! ionode
392 :
393 : !========================================================================================!
394 : ! Basis group
395 : !========================================================================================!
396 10 : CALL get_qs_env(qs_env, qs_kind_set=kind_set, natom=natoms, particle_set=particle_set)
397 10 : CALL get_qs_kind_set(kind_set, nshell=shell_num, npgf_seg=prim_num)
398 :
399 10 : CALL section_vals_val_get(trexio_section, "CARTESIAN", l_val=save_cartesian)
400 :
401 10 : IF (ionode) THEN
402 5 : rc = trexio_write_basis_type(f, 'Gaussian', LEN_TRIM('Gaussian') + 1)
403 5 : CALL trexio_error(rc)
404 :
405 5 : rc = trexio_write_basis_shell_num(f, shell_num)
406 5 : CALL trexio_error(rc)
407 :
408 5 : rc = trexio_write_basis_prim_num(f, prim_num)
409 5 : CALL trexio_error(rc)
410 : END IF ! ionode
411 :
412 : ! one-to-one mapping between shells and ...
413 30 : ALLOCATE (nucleus_index(shell_num)) ! ...atomic indices
414 20 : ALLOCATE (shell_ang_mom(shell_num)) ! ...angular momenta
415 30 : ALLOCATE (shell_index(prim_num)) ! ...indices of primitive functions
416 30 : ALLOCATE (exponents(prim_num)) ! ...primitive exponents
417 20 : ALLOCATE (coefficients(prim_num)) ! ...contraction coefficients
418 20 : ALLOCATE (prim_factor(prim_num)) ! ...primitive normalization factors
419 :
420 : ! needed in AO group
421 10 : IF (.NOT. save_cartesian) THEN
422 12 : ALLOCATE (sgf_coefficients(prim_num)) ! ...contraction coefficients
423 : END IF
424 :
425 10 : ishell = 0 ! global shell index
426 10 : ipgf = 0 ! global primitives index
427 52 : DO iatom = 1, natoms
428 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
429 42 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
430 : ! get the primary (orbital) basis set associated to this qs_kind
431 42 : CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB")
432 : ! get the info from the basis set
433 : CALL get_gto_basis_set(basis_set, &
434 : nset=nset, &
435 : nshell=nshell, &
436 : npgf=npgf, &
437 : zet=zetas, &
438 : gcc=gcc, &
439 42 : l=l_shell_set)
440 :
441 214 : DO iset = 1, nset
442 380 : DO ishell_loc = 1, nshell(iset)
443 218 : ishell = ishell + 1
444 :
445 : ! nucleus_index array
446 218 : nucleus_index(ishell) = iatom
447 :
448 : ! shell_ang_mom array
449 218 : l = l_shell_set(ishell_loc, iset)
450 218 : shell_ang_mom(ishell) = l
451 :
452 : ! shell_index array
453 864 : shell_index(ipgf + 1:ipgf + npgf(iset)) = ishell
454 :
455 : ! exponents array
456 864 : exponents(ipgf + 1:ipgf + npgf(iset)) = zetas(1:npgf(iset), iset)
457 :
458 : ! compute on the fly the normalization factor as in normalise_gcc_orb
459 : ! and recover the original contraction coefficients to store them separately
460 218 : expzet = 0.25_dp*REAL(2*l + 3, dp)
461 218 : prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
462 864 : DO i = 1, npgf(iset)
463 646 : gcca = gcc(i, ishell_loc, iset)
464 646 : zeta = zetas(i, iset)
465 646 : prim_cart_fac = prefac*zeta**expzet
466 :
467 : ! contraction coefficients array
468 646 : coefficients(ipgf + i) = gcca/prim_cart_fac
469 :
470 864 : IF (save_cartesian) THEN
471 : ! primitives normalization factors array
472 66 : prim_factor(ipgf + i) = prim_cart_fac
473 : ELSE
474 : ! for spherical harmonics we have a different factor
475 580 : prim_factor(ipgf + i) = sgf_norm(l, exponents(ipgf + i))
476 : ! we need these later in the AO group
477 580 : sgf_coefficients(ipgf + i) = coefficients(ipgf + i)*prim_factor(ipgf + i)
478 : END IF
479 :
480 : END DO
481 :
482 338 : ipgf = ipgf + npgf(iset)
483 : END DO
484 : END DO
485 : END DO
486 : ! just a failsafe check
487 10 : CPASSERT(ishell == shell_num)
488 10 : CPASSERT(ipgf == prim_num)
489 :
490 10 : IF (ionode) THEN
491 5 : rc = trexio_write_basis_nucleus_index(f, nucleus_index)
492 5 : CALL trexio_error(rc)
493 :
494 5 : rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
495 5 : CALL trexio_error(rc)
496 :
497 : ! Normalization factors are shoved in the AO group
498 15 : ALLOCATE (shell_factor(shell_num)) ! 1-to-1 map bw shells and normalization factors
499 114 : shell_factor(:) = 1.0_dp
500 5 : rc = trexio_write_basis_shell_factor(f, shell_factor)
501 5 : CALL trexio_error(rc)
502 5 : DEALLOCATE (shell_factor)
503 :
504 : ! This is always 0 for Gaussian basis sets
505 15 : ALLOCATE (r_power(shell_num)) ! 1-to-1 map bw shells radial function powers
506 5 : r_power(:) = 0
507 5 : rc = trexio_write_basis_r_power(f, r_power)
508 5 : CALL trexio_error(rc)
509 5 : DEALLOCATE (r_power)
510 :
511 5 : rc = trexio_write_basis_shell_index(f, shell_index)
512 5 : CALL trexio_error(rc)
513 :
514 5 : rc = trexio_write_basis_exponent(f, exponents)
515 5 : CALL trexio_error(rc)
516 :
517 5 : rc = trexio_write_basis_coefficient(f, coefficients)
518 5 : CALL trexio_error(rc)
519 :
520 : ! Normalization factors are shoved in the AO group
521 5 : rc = trexio_write_basis_prim_factor(f, prim_factor)
522 5 : CALL trexio_error(rc)
523 : END IF
524 :
525 10 : DEALLOCATE (nucleus_index)
526 10 : DEALLOCATE (shell_index)
527 10 : DEALLOCATE (exponents)
528 10 : DEALLOCATE (coefficients)
529 10 : DEALLOCATE (prim_factor)
530 : ! shell_ang_mom is needed in the MO group, so will be deallocated there
531 :
532 : !========================================================================================!
533 : ! ECP group
534 : !========================================================================================!
535 10 : IF (ionode) THEN
536 5 : CALL get_qs_kind_set(kind_set, sgp_potential_present=sgp_potential_present)
537 :
538 : ! figure out whether we actually have ECP potentials
539 5 : ecp_num = 0
540 5 : IF (sgp_potential_present) THEN
541 4 : DO iatom = 1, natoms
542 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
543 2 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
544 : ! get the the sgp_potential associated to this qs_kind
545 2 : CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential)
546 :
547 : ! get the info on the potential
548 6 : IF (ASSOCIATED(sgp_potential)) THEN
549 2 : CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
550 2 : IF (ecp_local) THEN
551 : ! get number of local terms
552 2 : CALL get_potential(potential=sgp_potential, nloc=nloc)
553 2 : ecp_num = ecp_num + nloc
554 : END IF
555 2 : IF (ecp_semi_local) THEN
556 : ! get number of semilocal terms
557 2 : CALL get_potential(potential=sgp_potential, npot=npot)
558 24 : ecp_num = ecp_num + SUM(npot)
559 : END IF
560 : END IF
561 : END DO
562 : END IF
563 :
564 : ! if we have ECP potentials, populate the ECP group
565 2 : IF (ecp_num > 0) THEN
566 6 : ALLOCATE (z_core(natoms))
567 4 : ALLOCATE (max_ang_mom_plus_1(natoms))
568 2 : max_ang_mom_plus_1(:) = 0
569 :
570 6 : ALLOCATE (ang_mom(ecp_num))
571 4 : ALLOCATE (nucleus_index(ecp_num))
572 6 : ALLOCATE (exponents(ecp_num))
573 4 : ALLOCATE (ecp_coefficients(ecp_num))
574 4 : ALLOCATE (powers(ecp_num))
575 :
576 2 : iecp = 0
577 4 : DO iatom = 1, natoms
578 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
579 2 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind, z=z)
580 : ! get the the sgp_potential associated to this qs_kind
581 2 : CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential, zeff=zeff)
582 :
583 : ! number of core electrons removed by the ECP
584 2 : z_core(iatom) = z - INT(zeff)
585 :
586 : ! get the info on the potential
587 4 : IF (ASSOCIATED(sgp_potential)) THEN
588 2 : CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
589 :
590 : ! deal with the local part
591 2 : IF (ecp_local) THEN
592 2 : CALL get_potential(potential=sgp_potential, nloc=nloc, sl_lmax=sl_lmax)
593 4 : ang_mom(iecp + 1:iecp + nloc) = sl_lmax + 1
594 4 : nucleus_index(iecp + 1:iecp + nloc) = iatom
595 4 : exponents(iecp + 1:iecp + nloc) = sgp_potential%bloc(1:nloc)
596 4 : ecp_coefficients(iecp + 1:iecp + nloc) = sgp_potential%aloc(1:nloc)
597 4 : powers(iecp + 1:iecp + nloc) = sgp_potential%nrloc(1:nloc) - 2
598 2 : iecp = iecp + nloc
599 : END IF
600 :
601 : ! deal with the semilocal part
602 2 : IF (ecp_semi_local) THEN
603 2 : CALL get_potential(potential=sgp_potential, npot=npot, sl_lmax=sl_lmax)
604 2 : max_ang_mom_plus_1(iatom) = sl_lmax + 1
605 :
606 8 : DO sl_l = 0, sl_lmax
607 6 : nsemiloc = npot(sl_l)
608 16 : ang_mom(iecp + 1:iecp + nsemiloc) = sl_l
609 16 : nucleus_index(iecp + 1:iecp + nsemiloc) = iatom
610 16 : exponents(iecp + 1:iecp + nsemiloc) = sgp_potential%bpot(1:nsemiloc, sl_l)
611 16 : ecp_coefficients(iecp + 1:iecp + nsemiloc) = sgp_potential%apot(1:nsemiloc, sl_l)
612 16 : powers(iecp + 1:iecp + nsemiloc) = sgp_potential%nrpot(1:nsemiloc, sl_l) - 2
613 8 : iecp = iecp + nsemiloc
614 : END DO
615 : END IF
616 : END IF
617 : END DO
618 :
619 : ! fail-safe check
620 2 : CPASSERT(iecp == ecp_num)
621 :
622 2 : rc = trexio_write_ecp_num(f, ecp_num)
623 2 : CALL trexio_error(rc)
624 :
625 2 : rc = trexio_write_ecp_z_core(f, z_core)
626 2 : CALL trexio_error(rc)
627 2 : DEALLOCATE (z_core)
628 :
629 2 : rc = trexio_write_ecp_max_ang_mom_plus_1(f, max_ang_mom_plus_1)
630 2 : CALL trexio_error(rc)
631 2 : DEALLOCATE (max_ang_mom_plus_1)
632 :
633 2 : rc = trexio_write_ecp_ang_mom(f, ang_mom)
634 2 : CALL trexio_error(rc)
635 2 : DEALLOCATE (ang_mom)
636 :
637 2 : rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
638 2 : CALL trexio_error(rc)
639 2 : DEALLOCATE (nucleus_index)
640 :
641 2 : rc = trexio_write_ecp_exponent(f, exponents)
642 2 : CALL trexio_error(rc)
643 2 : DEALLOCATE (exponents)
644 :
645 2 : rc = trexio_write_ecp_coefficient(f, ecp_coefficients)
646 2 : CALL trexio_error(rc)
647 2 : DEALLOCATE (ecp_coefficients)
648 :
649 2 : rc = trexio_write_ecp_power(f, powers)
650 2 : CALL trexio_error(rc)
651 2 : DEALLOCATE (powers)
652 : END IF
653 :
654 : END IF ! ionode
655 :
656 : !========================================================================================!
657 : ! Grid group
658 : !========================================================================================!
659 : ! TODO
660 :
661 : !========================================================================================!
662 : ! AO group
663 : !========================================================================================!
664 10 : CALL get_qs_env(qs_env, qs_kind_set=kind_set)
665 10 : CALL get_qs_kind_set(kind_set, ncgf=ncgf, nsgf=nsgf)
666 :
667 10 : IF (save_cartesian) THEN
668 4 : ao_num = ncgf
669 : ELSE
670 6 : ao_num = nsgf
671 : END IF
672 :
673 10 : IF (ionode) THEN
674 5 : IF (save_cartesian) THEN
675 2 : rc = trexio_write_ao_cartesian(f, 1)
676 : ELSE
677 3 : rc = trexio_write_ao_cartesian(f, 0)
678 : END IF
679 5 : CALL trexio_error(rc)
680 :
681 5 : rc = trexio_write_ao_num(f, ao_num)
682 5 : CALL trexio_error(rc)
683 : END IF
684 :
685 : ! one-to-one mapping between AOs and ...
686 30 : ALLOCATE (ao_shell(ao_num)) ! ..shells
687 30 : ALLOCATE (ao_normalization(ao_num)) ! ..normalization factors
688 20 : ALLOCATE (ao_to_atom(ao_num)) ! ..parent atom (needed for the k-point gauge fix)
689 :
690 10 : IF (.NOT. save_cartesian) THEN
691 : ! AO order map from CP2K to TREXIO convention
692 : ! from m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
693 : ! to m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
694 12 : ALLOCATE (cp2k_to_trexio_ang_mom(ao_num))
695 6 : i = 0
696 190 : DO ishell = 1, shell_num
697 184 : l = shell_ang_mom(ishell)
698 676 : DO k = 1, 2*l + 1
699 492 : m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
700 676 : cp2k_to_trexio_ang_mom(i + k) = i + l + 1 + m
701 : END DO
702 190 : i = i + 2*l + 1
703 : END DO
704 6 : CPASSERT(i == ao_num)
705 : END IF
706 :
707 : ! we need to be consistent with the basis group on the shell indices
708 10 : ishell = 0 ! global shell index
709 10 : iao = 0 ! global AO index
710 10 : ipgf = 0 ! global primitives index
711 52 : DO iatom = 1, natoms
712 : ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
713 42 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
714 : ! get the primary (orbital) basis set associated to this qs_kind
715 42 : CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB")
716 : ! get the info from the basis set
717 : CALL get_gto_basis_set(basis_set, &
718 : nset=nset, &
719 : nshell=nshell, &
720 : norm_cgf=norm_cgf, &
721 : ncgf=ncgf_atom, &
722 : npgf=npgf, &
723 : zet=zetas, &
724 42 : l=l_shell_set)
725 :
726 42 : icgf_atom = 0
727 162 : DO iset = 1, nset
728 380 : DO ishell_loc = 1, nshell(iset)
729 : ! global shell index
730 218 : ishell = ishell + 1
731 : ! angular momentum l of this shell
732 218 : l = l_shell_set(ishell_loc, iset)
733 :
734 : ! number of AOs in this shell
735 218 : IF (save_cartesian) THEN
736 34 : nao_shell = nco(l)
737 : ELSE
738 184 : nao_shell = nso(l)
739 : END IF
740 :
741 : ! one-to-one mapping between AOs and shells
742 812 : ao_shell(iao + 1:iao + nao_shell) = ishell
743 :
744 : ! one-to-one mapping between AOs and parent atoms
745 812 : ao_to_atom(iao + 1:iao + nao_shell) = iatom
746 :
747 : ! one-to-one mapping between AOs and normalization factors
748 218 : IF (save_cartesian) THEN
749 136 : ao_normalization(iao + 1:iao + nao_shell) = norm_cgf(icgf_atom + 1:icgf_atom + nao_shell)
750 : ELSE
751 : ! for each shell, compute the overlap between spherical primitives
752 736 : ALLOCATE (Sloc(npgf(iset), npgf(iset)))
753 552 : ALLOCATE (Sgcc(npgf(iset)))
754 184 : CALL sg_overlap(Sloc, l, zetas(1:npgf(iset), iset), zetas(1:npgf(iset), iset))
755 :
756 : ! and compute the normalizaztion factor for contracted spherical GTOs
757 5092 : Sgcc(:) = MATMUL(Sloc, sgf_coefficients(ipgf + 1:ipgf + npgf(iset)))
758 764 : Nsgto = 1.0_dp/SQRT(DOT_PRODUCT(sgf_coefficients(ipgf + 1:ipgf + npgf(iset)), Sgcc))
759 :
760 184 : DEALLOCATE (Sloc)
761 184 : DEALLOCATE (Sgcc)
762 :
763 : ! TREXIO employs solid harmonics and not spherical harmonics like cp2k
764 : ! so we need the opposite of Racah normalization, multiplied by the Nsgto
765 : ! just computed above
766 676 : ao_normalization(iao + 1:iao + nao_shell) = Nsgto*SQRT((2*l + 1)/(4*pi))
767 : END IF
768 :
769 218 : ipgf = ipgf + npgf(iset)
770 218 : iao = iao + nao_shell
771 338 : icgf_atom = icgf_atom + nco(l)
772 : END DO
773 : END DO
774 : ! just a failsafe check
775 136 : CPASSERT(icgf_atom == ncgf_atom)
776 : END DO
777 :
778 10 : IF (ionode) THEN
779 5 : rc = trexio_write_ao_shell(f, ao_shell)
780 5 : CALL trexio_error(rc)
781 :
782 5 : rc = trexio_write_ao_normalization(f, ao_normalization)
783 5 : CALL trexio_error(rc)
784 : END IF
785 :
786 10 : DEALLOCATE (ao_shell)
787 10 : DEALLOCATE (ao_normalization)
788 10 : IF (ALLOCATED(sgf_coefficients)) DEALLOCATE (sgf_coefficients)
789 :
790 : !========================================================================================!
791 : ! MO group
792 : !========================================================================================!
793 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints, dft_control=dft_control, &
794 : particle_set=particle_set, qs_kind_set=kind_set, blacs_env=blacs_env, &
795 10 : cell=cell)
796 10 : nspins = dft_control%nspins
797 10 : CALL get_qs_kind_set(kind_set, nsgf=nsgf, ncgf=ncgf)
798 10 : nmo_spin = 0
799 :
800 : ! figure out that total number of MOs
801 10 : mo_num = 0
802 10 : IF (do_kpoints) THEN
803 4 : CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, use_real_wfn=use_real_wfn)
804 4 : CALL get_kpoint_env(kp_env(1)%kpoint_env, mos=mos_kp)
805 8 : DO ispin = 1, nspins
806 4 : CALL get_mo_set(mos_kp(1, ispin), nmo=nmo)
807 8 : nmo_spin(ispin) = nmo
808 : END DO
809 12 : mo_num = nkp*SUM(nmo_spin)
810 :
811 : ! we create a distributed fm matrix to gather the MOs from everywhere (in sph basis)
812 : CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
813 4 : nrow_global=nsgf, ncol_global=mo_num)
814 4 : CALL cp_fm_create(fm_mo_coeff, fm_struct)
815 4 : CALL cp_fm_set_all(fm_mo_coeff, 0.0_dp)
816 4 : IF (.NOT. use_real_wfn) THEN
817 4 : CALL cp_fm_create(fm_mo_coeff_im, fm_struct)
818 4 : CALL cp_fm_set_all(fm_mo_coeff_im, 0.0_dp)
819 : END IF
820 4 : CALL cp_fm_struct_release(fm_struct)
821 : ELSE
822 6 : CALL get_qs_env(qs_env, mos=mos)
823 14 : DO ispin = 1, nspins
824 8 : CALL get_mo_set(mos(ispin), nmo=nmo)
825 14 : nmo_spin(ispin) = nmo
826 : END DO
827 18 : mo_num = SUM(nmo_spin)
828 : END IF
829 :
830 : ! allocate all the arrays
831 40 : ALLOCATE (mo_coefficient(ao_num, mo_num))
832 10 : mo_coefficient(:, :) = 0.0_dp
833 30 : ALLOCATE (mo_energy(mo_num))
834 10 : mo_energy(:) = 0.0_dp
835 30 : ALLOCATE (mo_occupation(mo_num))
836 10 : mo_occupation(:) = 0.0_dp
837 30 : ALLOCATE (mo_spin(mo_num))
838 10 : mo_spin(:) = 0
839 : ! extra arrays for kpoints
840 10 : IF (do_kpoints) THEN
841 16 : ALLOCATE (mo_coefficient_im(ao_num, mo_num))
842 4 : mo_coefficient_im(:, :) = 0.0_dp
843 12 : ALLOCATE (mo_kpoint(mo_num))
844 4 : mo_kpoint(:) = 0
845 : END IF
846 :
847 : ! in case of kpoints, we do this in 2 steps:
848 : ! 1. we gather the MOs of each kpt and pipe them into a single large distributed fm matrix;
849 : ! 2. we possibly transform the MOs of each kpt to Cartesian AOs and write them in the single large local array;
850 10 : IF (do_kpoints) THEN
851 4 : CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, kp_range=kp_range)
852 :
853 8 : DO ispin = 1, nspins
854 40 : DO ikp = 1, nkp
855 32 : nmo = nmo_spin(ispin)
856 : ! global index to store the MOs
857 32 : imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
858 :
859 : ! do I have this kpoint on this rank?
860 36 : IF (ikp >= kp_range(1) .AND. ikp <= kp_range(2)) THEN
861 32 : ikp_loc = ikp - kp_range(1) + 1
862 : ! get the mo set for this kpoint
863 32 : CALL get_kpoint_env(kp_env(ikp_loc)%kpoint_env, mos=mos_kp)
864 :
865 : ! if MOs are stored with dbcsr, copy them to fm
866 32 : IF (mos_kp(1, ispin)%use_mo_coeff_b) THEN
867 0 : CALL copy_dbcsr_to_fm(mos_kp(1, ispin)%mo_coeff_b, mos_kp(1, ispin)%mo_coeff)
868 : END IF
869 : ! copy real part of MO coefficients to large distributed fm matrix
870 : CALL cp_fm_to_fm_submat_general(mos_kp(1, ispin)%mo_coeff, fm_mo_coeff, &
871 32 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
872 :
873 : ! copy MO energies to local arrays
874 544 : mo_energy(imo + 1:imo + nmo) = mos_kp(1, ispin)%eigenvalues(1:nmo)
875 :
876 : ! copy MO occupations to local arrays
877 544 : mo_occupation(imo + 1:imo + nmo) = mos_kp(1, ispin)%occupation_numbers(1:nmo)
878 :
879 : ! same for the imaginary part of MO coefficients
880 32 : IF (.NOT. use_real_wfn) THEN
881 32 : IF (mos_kp(2, ispin)%use_mo_coeff_b) THEN
882 0 : CALL copy_dbcsr_to_fm(mos_kp(2, ispin)%mo_coeff_b, mos_kp(2, ispin)%mo_coeff)
883 : END IF
884 : CALL cp_fm_to_fm_submat_general(mos_kp(2, ispin)%mo_coeff, fm_mo_coeff_im, &
885 32 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
886 : END IF
887 : ELSE
888 : ! call with a dummy fm for receiving the data
889 : CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff, &
890 0 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
891 0 : IF (.NOT. use_real_wfn) THEN
892 : CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff_im, &
893 0 : nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
894 : END IF
895 : END IF
896 : END DO
897 : END DO
898 : END IF
899 :
900 : ! reduce MO energies and occupations to the master node
901 10 : IF (do_kpoints) THEN
902 4 : CALL get_kpoint_info(trexio_kpoints, para_env_inter_kp=para_env_inter_kp)
903 4 : CALL para_env_inter_kp%sum(mo_energy)
904 4 : CALL para_env_inter_kp%sum(mo_occupation)
905 : END IF
906 :
907 : ! Bloch-gauge correction (k-points, complex wfn only):
908 : ! Build per-atom agauge matching kpoint_methods.F :: kpoint_initialize. The MO
909 : ! coefficients gathered above are referenced to atoms wrapped into [-1/2, 1/2),
910 : ! while nucleus_coord was written using the raw particle_set(i)%r. We compensate
911 : ! by multiplying each AO column block by exp(-i 2*pi * k * agauge_i) per k-point.
912 10 : IF (do_kpoints .AND. .NOT. use_real_wfn) THEN
913 4 : CALL get_kpoint_info(trexio_kpoints, xkp=xkp)
914 12 : ALLOCATE (agauge(3, natoms))
915 36 : DO iatom = 1, natoms
916 416 : scoord(:) = MATMUL(cell%h_inv, particle_set(iatom)%r(1:3))
917 132 : agauge(:, iatom) = -NINT(scoord(:))
918 : END DO
919 : END IF
920 :
921 : ! second step: here we actually put everything in the local arrays for writing to trexio
922 22 : DO ispin = 1, nspins
923 : ! get number of MOs for this spin
924 12 : nmo = nmo_spin(ispin)
925 : ! allocate local temp array to transform the MOs of each kpoint/spin
926 48 : ALLOCATE (mos_sgf(nsgf, nmo))
927 12 : mos_sgf(:, :) = 0.0_dp
928 :
929 12 : IF (do_kpoints) THEN
930 36 : DO ikp = 1, nkp
931 : ! global index to store the MOs
932 32 : imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
933 :
934 : ! store kpoint index
935 544 : mo_kpoint(imo + 1:imo + nmo) = ikp
936 : ! store the MO spins
937 544 : mo_spin(imo + 1:imo + nmo) = ispin - 1
938 :
939 : ! transform and store the MO coefficients
940 32 : CALL cp_fm_get_submatrix(fm_mo_coeff, mos_sgf, 1, imo + 1, nsgf, nmo)
941 32 : IF (save_cartesian) THEN
942 0 : CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient(:, imo + 1:imo + nmo))
943 : ELSE
944 : ! we have to reorder the MOs since CP2K and TREXIO have different conventions
945 3360 : DO i = 1, nsgf
946 56608 : mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
947 : END DO
948 : END IF
949 :
950 : ! we have to do it for the imaginary part as well
951 36 : IF (.NOT. use_real_wfn) THEN
952 32 : CALL cp_fm_get_submatrix(fm_mo_coeff_im, mos_sgf, 1, imo + 1, nsgf, nmo)
953 32 : IF (save_cartesian) THEN
954 0 : CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient_im(:, imo + 1:imo + nmo))
955 : ELSE
956 : ! we have to reorder the MOs since CP2K and TREXIO have different conventions
957 3360 : DO i = 1, nsgf
958 56608 : mo_coefficient_im(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
959 : END DO
960 : END IF
961 :
962 : ! Apply per-atom Bloch-gauge phase factor exp(-i 2*pi * k_ikp * agauge_iatom)
963 : ! to remove the spurious phase the consumer would otherwise pick up from
964 : ! the (raw nucleus_coord, agauge-gauge MO) mismatch.
965 3360 : DO iao = 1, ao_num
966 3328 : iatom = ao_to_atom(iao)
967 13312 : kdotg = 2.0_dp*pi*DOT_PRODUCT(xkp(:, ikp), REAL(agauge(:, iatom), KIND=dp))
968 3328 : cval = COS(kdotg)
969 3328 : sval = SIN(kdotg)
970 56608 : DO j = imo + 1, imo + nmo
971 53248 : re_old = mo_coefficient(iao, j)
972 53248 : im_old = mo_coefficient_im(iao, j)
973 53248 : mo_coefficient(iao, j) = cval*re_old + sval*im_old
974 56576 : mo_coefficient_im(iao, j) = -sval*re_old + cval*im_old
975 : END DO
976 : END DO
977 : END IF
978 : END DO
979 : ELSE ! no k-points
980 : ! global index to store the MOs
981 8 : imo = (ispin - 1)*nmo_spin(1)
982 : ! store the MO energies
983 180 : mo_energy(imo + 1:imo + nmo) = mos(ispin)%eigenvalues
984 : ! store the MO occupations
985 180 : mo_occupation(imo + 1:imo + nmo) = mos(ispin)%occupation_numbers
986 : ! store the MO spins
987 180 : mo_spin(imo + 1:imo + nmo) = ispin - 1
988 :
989 : ! check if we are using the dbcsr mo_coeff and copy them to fm if needed
990 8 : IF (mos(ispin)%use_mo_coeff_b) CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff)
991 :
992 : ! allocate a normal fortran array to store the spherical MO coefficients
993 8 : CALL cp_fm_get_submatrix(mos(ispin)%mo_coeff, mos_sgf)
994 :
995 8 : IF (save_cartesian) THEN
996 6 : CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient(:, imo + 1:imo + nmo))
997 : ELSE
998 : ! we have to reorder the MOs since CP2K and TREXIO have different conventions
999 78 : DO i = 1, nsgf
1000 2966 : mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
1001 : END DO
1002 : END IF
1003 : END IF
1004 :
1005 22 : DEALLOCATE (mos_sgf)
1006 : END DO
1007 :
1008 10 : IF (ionode) THEN
1009 5 : rc = trexio_write_mo_type(f, 'Canonical', LEN_TRIM('Canonical') + 1)
1010 5 : CALL trexio_error(rc)
1011 :
1012 5 : rc = trexio_write_mo_num(f, mo_num)
1013 5 : CALL trexio_error(rc)
1014 :
1015 5 : rc = trexio_write_mo_coefficient(f, mo_coefficient)
1016 5 : CALL trexio_error(rc)
1017 :
1018 5 : rc = trexio_write_mo_energy(f, mo_energy)
1019 5 : CALL trexio_error(rc)
1020 :
1021 5 : rc = trexio_write_mo_occupation(f, mo_occupation)
1022 5 : CALL trexio_error(rc)
1023 :
1024 5 : rc = trexio_write_mo_spin(f, mo_spin)
1025 5 : CALL trexio_error(rc)
1026 :
1027 5 : IF (do_kpoints) THEN
1028 2 : rc = trexio_write_mo_coefficient_im(f, mo_coefficient_im)
1029 2 : CALL trexio_error(rc)
1030 :
1031 2 : rc = trexio_write_mo_k_point(f, mo_kpoint)
1032 2 : CALL trexio_error(rc)
1033 : END IF
1034 : END IF
1035 :
1036 10 : DEALLOCATE (mo_coefficient)
1037 10 : DEALLOCATE (mo_energy)
1038 10 : DEALLOCATE (mo_occupation)
1039 10 : DEALLOCATE (mo_spin)
1040 10 : IF (do_kpoints) THEN
1041 4 : DEALLOCATE (mo_coefficient_im)
1042 4 : DEALLOCATE (mo_kpoint)
1043 4 : CALL cp_fm_release(fm_mo_coeff)
1044 4 : CALL cp_fm_release(fm_mo_coeff_im)
1045 : END IF
1046 10 : IF (ALLOCATED(ao_to_atom)) DEALLOCATE (ao_to_atom)
1047 10 : IF (ALLOCATED(agauge)) DEALLOCATE (agauge)
1048 10 : IF (trexio_kpoints_created) CALL kpoint_release(trexio_kpoints)
1049 :
1050 : !========================================================================================!
1051 : ! RDM group
1052 : !========================================================================================!
1053 : !TODO
1054 :
1055 : !========================================================================================!
1056 : ! Energy derivative group
1057 : !========================================================================================!
1058 10 : IF (PRESENT(energy_derivative)) THEN
1059 0 : filename_dE = TRIM(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1060 :
1061 0 : ALLOCATE (dEdP(nsgf, nsgf))
1062 0 : dEdP(:, :) = 0.0_dp
1063 :
1064 0 : DO ispin = 1, nspins
1065 0 : CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1066 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1067 : ! the offsets tell me the global index of the matrix, not the index of the block
1068 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
1069 : row_size=row_size, col_size=col_size, &
1070 0 : row_offset=row_offset, col_offset=col_offset)
1071 :
1072 : ! Copy data from block to array
1073 0 : DO i = 1, row_size
1074 0 : DO j = 1, col_size
1075 0 : dEdP(row_offset + i - 1, col_offset + j - 1) = data_block(i, j)
1076 : END DO
1077 : END DO
1078 : END DO
1079 0 : CALL dbcsr_iterator_stop(iter)
1080 :
1081 : ! symmetrize the matrix if needed
1082 0 : SELECT CASE (dbcsr_get_matrix_type(energy_derivative(ispin)%matrix))
1083 : CASE (dbcsr_type_symmetric)
1084 0 : CALL symmetrize_matrix(dEdP, "upper_to_lower")
1085 : CASE (dbcsr_type_antisymmetric)
1086 0 : CALL symmetrize_matrix(dEdP, "anti_upper_to_lower")
1087 : CASE (dbcsr_type_no_symmetry)
1088 : CASE DEFAULT
1089 0 : CPABORT("Unknown matrix type for energy derivative")
1090 : END SELECT
1091 : END DO
1092 :
1093 : ! reduce the dEdP matrix to the master node
1094 0 : CALL para_env%sum(dEdP)
1095 :
1096 : ! print the dEdP matrix to a file
1097 0 : IF (ionode) THEN
1098 0 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing derivative file ', TRIM(filename_dE)
1099 :
1100 0 : unit_dE = 10
1101 : CALL open_file(file_name=filename_dE, &
1102 : file_action="WRITE", &
1103 : file_status="UNKNOWN", &
1104 0 : unit_number=unit_dE)
1105 0 : WRITE (unit_dE, '(I0, 1X, I0)') nsgf, nsgf
1106 0 : DO i = 1, nsgf
1107 : WRITE (unit_dE, '(*(1X, F15.8))') (dEdP(cp2k_to_trexio_ang_mom(i), &
1108 0 : cp2k_to_trexio_ang_mom(j)), j=1, nsgf)
1109 : END DO
1110 0 : CALL close_file(unit_number=unit_dE)
1111 : END IF
1112 :
1113 0 : DEALLOCATE (dEdP)
1114 : END IF
1115 :
1116 : ! Deallocate arrays used throughout the subroutine
1117 10 : IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1118 10 : IF (ALLOCATED(cp2k_to_trexio_ang_mom)) DEALLOCATE (cp2k_to_trexio_ang_mom)
1119 :
1120 : !========================================================================================!
1121 : ! Close the TREXIO file
1122 : !========================================================================================!
1123 10 : IF (ionode) THEN
1124 5 : rc = trexio_close(f)
1125 5 : CALL trexio_error(rc)
1126 : END IF
1127 :
1128 10 : CALL timestop(handle)
1129 : #else
1130 : MARK_USED(qs_env)
1131 : MARK_USED(trexio_section)
1132 : MARK_USED(energy_derivative)
1133 : CPWARN('TREXIO support has not been enabled in this build.')
1134 : #endif
1135 :
1136 70 : END SUBROUTINE write_trexio
1137 :
1138 : ! **************************************************************************************************
1139 : !> \brief Prepare the k-point object used for TREXIO export.
1140 : !> \param qs_env the QS environment
1141 : !> \param trexio_section the TREXIO print section
1142 : !> \param do_kpoints true when the SCF used k-points
1143 : !> \param kpoints_scf the converged SCF k-point object
1144 : !> \param kpoints_out the k-point object to write
1145 : !> \param created true if kpoints_out must be released by the caller
1146 : ! **************************************************************************************************
1147 22 : SUBROUTINE prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints_scf, &
1148 : kpoints_out, created)
1149 : TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1150 : TYPE(section_vals_type), INTENT(IN), POINTER :: trexio_section
1151 : LOGICAL, INTENT(IN) :: do_kpoints
1152 : TYPE(kpoint_type), POINTER :: kpoints_scf, kpoints_out
1153 : LOGICAL, INTENT(OUT) :: created
1154 :
1155 : #ifdef __TREXIO
1156 : CHARACTER(LEN=*), PARAMETER :: routineN = 'prepare_trexio_kpoint_grid'
1157 :
1158 : CHARACTER(LEN=default_string_length) :: kp_scheme, reuse_reason
1159 : INTEGER :: aligned_blocks, aligned_max_size, handle, &
1160 : nfull, output_unit
1161 : INTEGER, DIMENSION(3) :: nkp_grid
1162 10 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1163 : LOGICAL :: diis_step, full_grid, full_kpoint_grid, &
1164 : gamma_centered, reuse_scf_mos, &
1165 : reused_scf_mos, symmetry
1166 : REAL(KIND=dp) :: aligned_min_svalue, eps_geo, wsum
1167 : REAL(KIND=dp), DIMENSION(3) :: kp_shift
1168 10 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp_source
1169 10 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp_source
1170 : TYPE(cell_type), POINTER :: cell
1171 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
1172 : TYPE(cp_logger_type), POINTER :: logger
1173 10 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
1174 : TYPE(dft_control_type), POINTER :: dft_control
1175 10 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1176 : TYPE(mp_para_env_type), POINTER :: para_env
1177 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1178 10 : POINTER :: sab_nl
1179 10 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1180 : TYPE(qs_scf_env_type), POINTER :: scf_env
1181 : TYPE(scf_control_type), POINTER :: scf_control
1182 :
1183 10 : CALL timeset(routineN, handle)
1184 :
1185 10 : created = .FALSE.
1186 10 : kpoints_out => kpoints_scf
1187 10 : NULLIFY (blacs_env, cell, cell_to_index, dft_control, logger, matrix_ks, matrix_s, mos, &
1188 10 : para_env, particle_set, sab_nl, scf_control, scf_env, wkp_source, xkp_source)
1189 :
1190 10 : CALL section_vals_val_get(trexio_section, "FULL_KPOINT_GRID", l_val=full_kpoint_grid)
1191 10 : IF (.NOT. do_kpoints .OR. .NOT. full_kpoint_grid) THEN
1192 8 : CALL timestop(handle)
1193 8 : RETURN
1194 : END IF
1195 2 : CPASSERT(ASSOCIATED(kpoints_scf))
1196 :
1197 : CALL get_kpoint_info(kpoints_scf, kp_scheme=kp_scheme, symmetry=symmetry, &
1198 : full_grid=full_grid, nkp_grid=nkp_grid, kp_shift=kp_shift, &
1199 2 : gamma_centered=gamma_centered, eps_geo=eps_geo)
1200 2 : IF (.NOT. symmetry .OR. full_grid) THEN
1201 0 : CALL timestop(handle)
1202 0 : RETURN
1203 : END IF
1204 :
1205 2 : SELECT CASE (TRIM(kp_scheme))
1206 : CASE ("MONKHORST-PACK", "MACDONALD", "GENERAL")
1207 : ! supported below
1208 : CASE DEFAULT
1209 2 : CPABORT("TREXIO%FULL_KPOINT_GRID supports only MONKHORST-PACK, MACDONALD, and GENERAL k-points.")
1210 : END SELECT
1211 :
1212 2 : logger => cp_get_default_logger()
1213 2 : output_unit = cp_logger_get_default_io_unit(logger)
1214 2 : CALL section_vals_val_get(trexio_section, "REUSE_SCF_MOS", l_val=reuse_scf_mos)
1215 : CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env, cell=cell, &
1216 : particle_set=particle_set, mos=mos, dft_control=dft_control, &
1217 : sab_orb=sab_nl, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
1218 2 : scf_env=scf_env, scf_control=scf_control)
1219 2 : CPASSERT(ASSOCIATED(para_env))
1220 2 : CPASSERT(ASSOCIATED(blacs_env))
1221 2 : CPASSERT(ASSOCIATED(cell))
1222 2 : CPASSERT(ASSOCIATED(particle_set))
1223 2 : CPASSERT(ASSOCIATED(mos))
1224 2 : CPASSERT(ASSOCIATED(dft_control))
1225 2 : CPASSERT(ASSOCIATED(sab_nl))
1226 2 : CPASSERT(ASSOCIATED(matrix_ks))
1227 2 : CPASSERT(ASSOCIATED(matrix_s))
1228 2 : CPASSERT(ASSOCIATED(scf_env))
1229 2 : CPASSERT(ASSOCIATED(scf_control))
1230 :
1231 2 : NULLIFY (kpoints_out)
1232 2 : CALL kpoint_create(kpoints_out)
1233 2 : kpoints_out%kp_scheme = kp_scheme
1234 2 : kpoints_out%symmetry = .FALSE.
1235 2 : kpoints_out%full_grid = .TRUE.
1236 2 : kpoints_out%verbose = .FALSE.
1237 2 : kpoints_out%use_real_wfn = .FALSE.
1238 2 : kpoints_out%eps_geo = eps_geo
1239 2 : kpoints_out%parallel_group_size = para_env%num_pe
1240 :
1241 4 : SELECT CASE (TRIM(kp_scheme))
1242 : CASE ("MONKHORST-PACK", "MACDONALD")
1243 8 : kpoints_out%nkp_grid(1:3) = nkp_grid(1:3)
1244 8 : kpoints_out%kp_shift(1:3) = kp_shift(1:3)
1245 2 : kpoints_out%gamma_centered = gamma_centered
1246 2 : CALL kpoint_initialize(kpoints_out, particle_set, cell)
1247 : CASE ("GENERAL")
1248 0 : IF (.NOT. ASSOCIATED(kpoints_scf%xkp_input) .OR. &
1249 : .NOT. ASSOCIATED(kpoints_scf%wkp_input)) THEN
1250 0 : CPABORT("TREXIO%FULL_KPOINT_GRID cannot recover the unreduced GENERAL k-point set.")
1251 : END IF
1252 0 : xkp_source => kpoints_scf%xkp_input
1253 0 : wkp_source => kpoints_scf%wkp_input
1254 0 : nfull = SIZE(wkp_source)
1255 0 : wsum = SUM(wkp_source)
1256 0 : IF (wsum <= 0.0_dp) CPABORT("TREXIO%FULL_KPOINT_GRID found invalid GENERAL k-point weights.")
1257 0 : kpoints_out%nkp = nfull
1258 0 : ALLOCATE (kpoints_out%xkp(3, nfull), kpoints_out%wkp(nfull))
1259 0 : kpoints_out%xkp(1:3, 1:nfull) = xkp_source(1:3, 1:nfull)
1260 2 : kpoints_out%wkp(1:nfull) = wkp_source(1:nfull)/wsum
1261 : END SELECT
1262 :
1263 2 : CALL kpoint_env_initialize(kpoints_out, para_env, blacs_env)
1264 2 : CALL kpoint_initialize_mos(kpoints_out, mos)
1265 2 : CALL kpoint_initialize_mo_set(kpoints_out)
1266 2 : CALL kpoint_init_cell_index(kpoints_out, sab_nl, para_env, dft_control%nimages)
1267 :
1268 2 : reused_scf_mos = .FALSE.
1269 2 : reuse_reason = ""
1270 2 : aligned_blocks = 0
1271 2 : aligned_max_size = 0
1272 2 : aligned_min_svalue = 0.0_dp
1273 2 : diis_step = .FALSE.
1274 2 : IF (reuse_scf_mos) THEN
1275 : CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_scf, scf_env, scf_control, .FALSE., &
1276 2 : diis_step)
1277 2 : CALL get_kpoint_info(kpoints_out, cell_to_index=cell_to_index)
1278 : CALL prepare_wannier90_scf_mos(kpoints_out, kpoints_scf, matrix_s, matrix_ks, &
1279 : cell_to_index, sab_nl, para_env, reused_scf_mos, &
1280 : reuse_reason, aligned_blocks, aligned_max_size, &
1281 2 : aligned_min_svalue)
1282 : END IF
1283 2 : IF (reused_scf_mos) THEN
1284 2 : IF (output_unit > 0) THEN
1285 : WRITE (output_unit, '(T2,A)') &
1286 1 : "TREXIO| Reused SCF MO coefficients for the full k-point grid."
1287 1 : IF (aligned_blocks > 0) THEN
1288 : WRITE (output_unit, '(T2,A,I0,A,I0,A,ES10.3)') &
1289 1 : "TREXIO| Ritz-stabilized ", aligned_blocks, &
1290 1 : " degenerate SCF MO subspace(s); largest block has ", aligned_max_size, &
1291 2 : " band(s), min metric eigenvalue ", aligned_min_svalue
1292 : END IF
1293 : END IF
1294 : ELSE
1295 0 : IF (output_unit > 0) THEN
1296 0 : IF (reuse_scf_mos) THEN
1297 : WRITE (output_unit, '(T2,A,A)') &
1298 0 : "TREXIO| Could not reuse SCF MOs: ", TRIM(reuse_reason)
1299 : END IF
1300 : WRITE (output_unit, '(T2,A)') &
1301 0 : "TREXIO| Diagonalizing the full k-point grid for export."
1302 : END IF
1303 0 : diis_step = .FALSE.
1304 : CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_out, scf_env, scf_control, .FALSE., &
1305 0 : diis_step)
1306 : END IF
1307 2 : created = .TRUE.
1308 :
1309 2 : CALL timestop(handle)
1310 : #else
1311 : MARK_USED(qs_env)
1312 : MARK_USED(trexio_section)
1313 : MARK_USED(do_kpoints)
1314 : MARK_USED(kpoints_scf)
1315 : NULLIFY (kpoints_out)
1316 : created = .FALSE.
1317 : #endif
1318 :
1319 10 : END SUBROUTINE prepare_trexio_kpoint_grid
1320 :
1321 : ! **************************************************************************************************
1322 : !> \brief Read a trexio file
1323 : !> \param qs_env the qs environment with all the info of the computation
1324 : !> \param trexio_filename the trexio filename without the extension
1325 : !> \param mo_set_trexio the MO set to read from the trexio file
1326 : !> \param energy_derivative the energy derivative to read from the trexio file
1327 : ! **************************************************************************************************
1328 0 : SUBROUTINE read_trexio(qs_env, trexio_filename, mo_set_trexio, energy_derivative)
1329 : TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1330 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: trexio_filename
1331 : TYPE(mo_set_type), INTENT(OUT), DIMENSION(:), POINTER, OPTIONAL :: mo_set_trexio
1332 : TYPE(dbcsr_p_type), INTENT(OUT), DIMENSION(:), POINTER, OPTIONAL :: energy_derivative
1333 :
1334 : #ifdef __TREXIO
1335 :
1336 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_trexio'
1337 :
1338 : INTEGER :: handle, output_unit, unit_dE
1339 : CHARACTER(len=default_path_length) :: filename, filename_dE
1340 : INTEGER(trexio_t) :: f ! The TREXIO file handle
1341 : INTEGER(trexio_exit_code) :: rc ! TREXIO return code
1342 :
1343 : LOGICAL :: ionode
1344 :
1345 : CHARACTER(LEN=2) :: element_symbol
1346 0 : CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: label
1347 :
1348 : INTEGER :: ao_num, mo_num, nmo, nspins, ispin, nsgf, &
1349 : save_cartesian, i, j, k, l, m, imo, ishell, &
1350 : nshell, shell_num, nucleus_num, natoms, ikind, &
1351 : iatom, nelectron, nrows, ncols, &
1352 : row, col, row_size, col_size, &
1353 : row_offset, col_offset, myprint
1354 : INTEGER, DIMENSION(2) :: nmo_spin, electron_num
1355 0 : INTEGER, DIMENSION(:), ALLOCATABLE :: mo_spin, shell_ang_mom, trexio_to_cp2k_ang_mom
1356 :
1357 : REAL(KIND=dp) :: zeff, maxocc
1358 0 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: mo_energy, mo_occupation, charge
1359 0 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mo_coefficient, mos_sgf, coord, dEdP, temp
1360 0 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: data_block
1361 :
1362 : TYPE(cp_logger_type), POINTER :: logger
1363 : TYPE(cp_fm_type), POINTER :: mo_coeff_ref, mo_coeff_target
1364 : TYPE(mp_para_env_type), POINTER :: para_env
1365 : TYPE(dft_control_type), POINTER :: dft_control
1366 0 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1367 0 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
1368 0 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1369 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1370 : TYPE(dbcsr_iterator_type) :: iter
1371 :
1372 0 : CALL timeset(routineN, handle)
1373 :
1374 0 : NULLIFY (logger, mo_coeff_ref, mo_coeff_target, para_env, dft_control, matrix_s, kind_set, mos, particle_set)
1375 :
1376 0 : logger => cp_get_default_logger()
1377 0 : output_unit = cp_logger_get_default_io_unit(logger)
1378 0 : myprint = logger%iter_info%print_level
1379 :
1380 0 : CPASSERT(ASSOCIATED(qs_env))
1381 :
1382 : ! get filename
1383 0 : IF (.NOT. PRESENT(trexio_filename)) THEN
1384 0 : filename = TRIM(logger%iter_info%project_name)//'-TREXIO.h5'
1385 0 : filename_dE = TRIM(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1386 : ELSE
1387 0 : filename = TRIM(trexio_filename)//'.h5'
1388 0 : filename_dE = TRIM(trexio_filename)//'.dEdP.dat'
1389 : END IF
1390 :
1391 0 : CALL get_qs_env(qs_env, para_env=para_env)
1392 0 : ionode = para_env%is_source()
1393 :
1394 : ! Open the TREXIO file and check that we have the same molecule as in qs_env
1395 0 : IF (ionode) THEN
1396 0 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Opening file named ', TRIM(filename)
1397 0 : f = trexio_open(filename, 'r', TREXIO_HDF5, rc)
1398 0 : CALL trexio_error(rc)
1399 :
1400 0 : IF (myprint > medium_print_level) THEN
1401 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecule information...'
1402 : END IF
1403 0 : rc = trexio_read_nucleus_num(f, nucleus_num)
1404 0 : CALL trexio_error(rc)
1405 :
1406 0 : IF (myprint > medium_print_level) THEN
1407 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear coordinates...'
1408 : END IF
1409 0 : ALLOCATE (coord(3, nucleus_num))
1410 0 : rc = trexio_read_nucleus_coord(f, coord)
1411 0 : CALL trexio_error(rc)
1412 :
1413 0 : IF (myprint > medium_print_level) THEN
1414 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear labels...'
1415 : END IF
1416 0 : ALLOCATE (label(nucleus_num))
1417 0 : rc = trexio_read_nucleus_label(f, label, 3)
1418 0 : CALL trexio_error(rc)
1419 :
1420 0 : IF (myprint > medium_print_level) THEN
1421 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear charges...'
1422 : END IF
1423 0 : ALLOCATE (charge(nucleus_num))
1424 0 : rc = trexio_read_nucleus_charge(f, charge)
1425 0 : CALL trexio_error(rc)
1426 :
1427 : ! get the same info from qs_env
1428 0 : CALL get_qs_env(qs_env, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
1429 :
1430 : ! check that we have the same number of atoms
1431 0 : CPASSERT(nucleus_num == natoms)
1432 :
1433 0 : DO iatom = 1, natoms
1434 : ! compare the coordinates within a certain tolerance
1435 0 : DO i = 1, 3
1436 0 : CPASSERT(ABS(coord(i, iatom) - particle_set(iatom)%r(i)) < 1.0E-6_dp)
1437 : END DO
1438 :
1439 : ! figure out the element symbol and to which kind_set entry this atomic_kind corresponds to
1440 0 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
1441 : ! check that the element symbol is the same
1442 0 : CPASSERT(TRIM(element_symbol) == TRIM(label(iatom)))
1443 :
1444 : ! get the effective nuclear charge for this kind
1445 0 : CALL get_qs_kind(kind_set(ikind), zeff=zeff)
1446 : ! check that the nuclear charge is also the same
1447 0 : CPASSERT(charge(iatom) == zeff)
1448 : END DO
1449 :
1450 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Molecule is the same as in qs_env'
1451 : ! if we get here, we have the same molecule
1452 0 : DEALLOCATE (coord)
1453 0 : DEALLOCATE (label)
1454 0 : DEALLOCATE (charge)
1455 :
1456 : ! get info from trexio to map cp2k and trexio AOs
1457 0 : rc = trexio_read_ao_cartesian(f, save_cartesian)
1458 0 : CALL trexio_error(rc)
1459 :
1460 0 : rc = trexio_read_ao_num(f, ao_num)
1461 0 : CALL trexio_error(rc)
1462 :
1463 0 : rc = trexio_read_basis_shell_num(f, shell_num)
1464 0 : CALL trexio_error(rc)
1465 : END IF
1466 :
1467 0 : CALL para_env%bcast(save_cartesian, para_env%source)
1468 0 : CALL para_env%bcast(ao_num, para_env%source)
1469 0 : CALL para_env%bcast(shell_num, para_env%source)
1470 :
1471 0 : IF (save_cartesian == 1) THEN
1472 0 : CPABORT('Reading Cartesian AOs is not yet supported.')
1473 : END IF
1474 :
1475 : ! check that the number of AOs and shells is the same
1476 0 : CALL get_qs_env(qs_env, qs_kind_set=kind_set)
1477 0 : CALL get_qs_kind_set(kind_set, nsgf=nsgf, nshell=nshell)
1478 0 : CPASSERT(ao_num == nsgf)
1479 0 : CPASSERT(shell_num == nshell)
1480 :
1481 0 : ALLOCATE (shell_ang_mom(shell_num))
1482 0 : shell_ang_mom(:) = 0
1483 :
1484 0 : IF (ionode) THEN
1485 0 : IF (myprint > medium_print_level) THEN
1486 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading shell angular momenta...'
1487 : END IF
1488 0 : rc = trexio_read_basis_shell_ang_mom(f, shell_ang_mom)
1489 0 : CALL trexio_error(rc)
1490 : END IF
1491 :
1492 0 : CALL para_env%bcast(shell_ang_mom, para_env%source)
1493 :
1494 : ! AO order map from TREXIO to CP2K convention
1495 : ! from m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
1496 : ! to m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
1497 0 : ALLOCATE (trexio_to_cp2k_ang_mom(nsgf))
1498 0 : i = 0
1499 0 : DO ishell = 1, shell_num
1500 0 : l = shell_ang_mom(ishell)
1501 0 : DO k = 1, 2*l + 1
1502 0 : m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
1503 0 : trexio_to_cp2k_ang_mom(i + l + 1 + m) = i + k
1504 : END DO
1505 0 : i = i + 2*l + 1
1506 : END DO
1507 0 : CPASSERT(i == nsgf)
1508 :
1509 : ! check whether we want to read MOs
1510 0 : IF (PRESENT(mo_set_trexio)) THEN
1511 0 : IF (output_unit > 1) THEN
1512 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecular orbitals...'
1513 : END IF
1514 :
1515 : ! at the moment, we assume that the basis set is the same
1516 : ! first we read all arrays lengths we need from the trexio file
1517 0 : IF (ionode) THEN
1518 0 : rc = trexio_read_mo_num(f, mo_num)
1519 0 : CALL trexio_error(rc)
1520 :
1521 0 : rc = trexio_read_electron_up_num(f, electron_num(1))
1522 0 : CALL trexio_error(rc)
1523 :
1524 0 : rc = trexio_read_electron_dn_num(f, electron_num(2))
1525 0 : CALL trexio_error(rc)
1526 : END IF
1527 :
1528 : ! broadcast information to all processors and allocate arrays
1529 0 : CALL para_env%bcast(mo_num, para_env%source)
1530 0 : CALL para_env%bcast(electron_num, para_env%source)
1531 :
1532 : ! check that the number of MOs is the same
1533 0 : CALL get_qs_env(qs_env, mos=mos, dft_control=dft_control)
1534 0 : nspins = dft_control%nspins
1535 0 : nmo_spin(:) = 0
1536 0 : DO ispin = 1, nspins
1537 0 : CALL get_mo_set(mos(ispin), nmo=nmo)
1538 0 : nmo_spin(ispin) = nmo
1539 : END DO
1540 0 : CPASSERT(mo_num == SUM(nmo_spin))
1541 :
1542 0 : ALLOCATE (mo_coefficient(ao_num, mo_num))
1543 0 : ALLOCATE (mo_energy(mo_num))
1544 0 : ALLOCATE (mo_occupation(mo_num))
1545 0 : ALLOCATE (mo_spin(mo_num))
1546 :
1547 0 : mo_coefficient(:, :) = 0.0_dp
1548 0 : mo_energy(:) = 0.0_dp
1549 0 : mo_occupation(:) = 0.0_dp
1550 0 : mo_spin(:) = 0
1551 :
1552 : ! read the MOs info
1553 0 : IF (ionode) THEN
1554 0 : IF (myprint > medium_print_level) THEN
1555 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO coefficients...'
1556 : END IF
1557 0 : rc = trexio_read_mo_coefficient(f, mo_coefficient)
1558 0 : CALL trexio_error(rc)
1559 :
1560 0 : IF (myprint > medium_print_level) THEN
1561 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO energies...'
1562 : END IF
1563 0 : rc = trexio_read_mo_energy(f, mo_energy)
1564 0 : CALL trexio_error(rc)
1565 :
1566 0 : IF (myprint > medium_print_level) THEN
1567 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO occupations...'
1568 : END IF
1569 0 : rc = trexio_read_mo_occupation(f, mo_occupation)
1570 0 : CALL trexio_error(rc)
1571 :
1572 0 : IF (myprint > medium_print_level) THEN
1573 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO spins...'
1574 : END IF
1575 0 : rc = trexio_read_mo_spin(f, mo_spin)
1576 0 : CALL trexio_error(rc)
1577 : END IF
1578 :
1579 : ! broadcast the data to all processors
1580 0 : CALL para_env%bcast(mo_coefficient, para_env%source)
1581 0 : CALL para_env%bcast(mo_energy, para_env%source)
1582 0 : CALL para_env%bcast(mo_occupation, para_env%source)
1583 0 : CALL para_env%bcast(mo_spin, para_env%source)
1584 :
1585 : ! assume nspins and nmo_spin match the ones in the trexio file
1586 : ! reorder magnetic quantum number
1587 0 : DO ispin = 1, nspins
1588 : ! global MOs index
1589 0 : imo = (ispin - 1)*nmo_spin(1)
1590 : ! get number of MOs for this spin
1591 0 : nmo = nmo_spin(ispin)
1592 : ! allocate local temp array to read MOs
1593 0 : ALLOCATE (mos_sgf(nsgf, nmo))
1594 0 : mos_sgf(:, :) = 0.0_dp
1595 :
1596 : ! we need to reorder the MOs according to CP2K convention
1597 0 : DO i = 1, nsgf
1598 0 : mos_sgf(i, :) = mo_coefficient(trexio_to_cp2k_ang_mom(i), imo + 1:imo + nmo)
1599 : END DO
1600 :
1601 0 : IF (nspins == 1) THEN
1602 0 : maxocc = 2.0_dp
1603 0 : nelectron = electron_num(1) + electron_num(2)
1604 : ELSE
1605 0 : maxocc = 1.0_dp
1606 0 : nelectron = electron_num(ispin)
1607 : END IF
1608 : ! the right number of active electrons per spin channel is initialized further down
1609 0 : CALL allocate_mo_set(mo_set_trexio(ispin), nsgf, nmo, nelectron, 0.0_dp, maxocc, 0.0_dp)
1610 :
1611 0 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff_ref)
1612 0 : CALL init_mo_set(mo_set_trexio(ispin), fm_ref=mo_coeff_ref, name="TREXIO MOs")
1613 :
1614 0 : CALL get_mo_set(mo_set_trexio(ispin), mo_coeff=mo_coeff_target)
1615 0 : DO j = 1, nmo
1616 : ! make sure I copy the right spin channel
1617 0 : CPASSERT(mo_spin(j) == ispin - 1)
1618 0 : mo_set_trexio(ispin)%eigenvalues(j) = mo_energy(imo + j)
1619 0 : mo_set_trexio(ispin)%occupation_numbers(j) = mo_occupation(imo + j)
1620 0 : DO i = 1, nsgf
1621 0 : CALL cp_fm_set_element(mo_coeff_target, i, j, mos_sgf(i, j))
1622 : END DO
1623 : END DO
1624 :
1625 0 : DEALLOCATE (mos_sgf)
1626 : END DO
1627 :
1628 0 : DEALLOCATE (mo_coefficient)
1629 0 : DEALLOCATE (mo_energy)
1630 0 : DEALLOCATE (mo_occupation)
1631 0 : DEALLOCATE (mo_spin)
1632 :
1633 : END IF ! if MOs should be read
1634 :
1635 : ! check whether we want to read derivatives
1636 0 : IF (PRESENT(energy_derivative)) THEN
1637 0 : IF (output_unit > 1) THEN
1638 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading energy derivatives...'
1639 : END IF
1640 :
1641 : ! Temporary solution: allocate here the energy derivatives matrix here
1642 : ! assuming that nsgf is the same as the number read from the dEdP file
1643 : ! TODO: once available in TREXIO, first read size and then allocate
1644 : ! in the same way done for the MOs
1645 0 : ALLOCATE (temp(nsgf, nsgf))
1646 0 : temp(:, :) = 0.0_dp
1647 :
1648 : ! check if file exists and open it
1649 0 : IF (ionode) THEN
1650 0 : IF (file_exists(filename_dE)) THEN
1651 0 : CALL open_file(file_name=filename_dE, file_status="OLD", unit_number=unit_dE)
1652 : ELSE
1653 0 : CPABORT("Energy derivatives file "//TRIM(filename_dE)//" not found")
1654 : END IF
1655 :
1656 : ! read the header and check everything is fine
1657 0 : IF (myprint > medium_print_level) THEN
1658 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading header information...'
1659 : END IF
1660 0 : READ (unit_dE, *) nrows, ncols
1661 0 : IF (myprint > medium_print_level) THEN
1662 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Check size of dEdP matrix...'
1663 : END IF
1664 0 : CPASSERT(nrows == nsgf)
1665 0 : CPASSERT(ncols == nsgf)
1666 :
1667 : ! read the data
1668 0 : IF (myprint > medium_print_level) THEN
1669 0 : WRITE (output_unit, "((T2,A))") 'TREXIO| Reading dEdP matrix...'
1670 : END IF
1671 : ! Read the data matrix
1672 0 : DO i = 1, nrows
1673 0 : READ (unit_dE, *) (temp(i, j), j=1, ncols)
1674 : END DO
1675 :
1676 0 : CALL close_file(unit_number=unit_dE)
1677 : END IF
1678 :
1679 : ! send data to all processes
1680 0 : CALL para_env%bcast(temp, para_env%source)
1681 :
1682 : ! Reshuffle
1683 0 : ALLOCATE (dEdP(nsgf, nsgf))
1684 0 : dEdP(:, :) = 0.0_dp
1685 :
1686 : ! Reorder rows and columns according to trexio_to_cp2k_ang_mom mapping
1687 0 : DO j = 1, nsgf
1688 0 : DO i = 1, nsgf
1689 : ! either this
1690 0 : dEdP(i, j) = temp(trexio_to_cp2k_ang_mom(i), trexio_to_cp2k_ang_mom(j))
1691 : ! or this
1692 : ! dEdP(cp2k_to_trexio_ang_mom(i), cp2k_to_trexio_ang_mom(j)) = temp(i, j)
1693 : END DO
1694 : END DO
1695 :
1696 0 : DEALLOCATE (temp)
1697 :
1698 0 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
1699 0 : DO ispin = 1, nspins
1700 0 : ALLOCATE (energy_derivative(ispin)%matrix)
1701 :
1702 : ! we use the overlap matrix as a template, copying it but removing the sparsity
1703 : CALL dbcsr_copy(energy_derivative(ispin)%matrix, matrix_s(1)%matrix, &
1704 0 : name='Energy Derivative', keep_sparsity=.FALSE.)
1705 0 : CALL dbcsr_set(energy_derivative(ispin)%matrix, 0.0_dp)
1706 :
1707 0 : CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1708 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1709 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
1710 : row_size=row_size, col_size=col_size, &
1711 0 : row_offset=row_offset, col_offset=col_offset)
1712 :
1713 : ! Copy data from array to block
1714 0 : DO i = 1, row_size
1715 0 : DO j = 1, col_size
1716 0 : data_block(i, j) = dEdP(row_offset + i - 1, col_offset + j - 1)
1717 : END DO
1718 : END DO
1719 : END DO
1720 0 : CALL dbcsr_iterator_stop(iter)
1721 : END DO
1722 :
1723 0 : DEALLOCATE (dEdP)
1724 : END IF ! finished reading energy derivatives
1725 :
1726 : ! Clean up
1727 0 : IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1728 0 : IF (ALLOCATED(trexio_to_cp2k_ang_mom)) DEALLOCATE (trexio_to_cp2k_ang_mom)
1729 :
1730 : ! Close the TREXIO file
1731 0 : IF (ionode) THEN
1732 0 : WRITE (output_unit, "((T2,A,A))") 'TREXIO| Closing file named ', TRIM(filename)
1733 0 : rc = trexio_close(f)
1734 0 : CALL trexio_error(rc)
1735 : END IF
1736 :
1737 0 : CALL timestop(handle)
1738 :
1739 : #else
1740 : MARK_USED(qs_env)
1741 : MARK_USED(trexio_filename)
1742 : MARK_USED(mo_set_trexio)
1743 : MARK_USED(energy_derivative)
1744 : CPWARN('TREXIO support has not been enabled in this build.')
1745 : CPABORT('TREXIO Not Available')
1746 : #endif
1747 :
1748 0 : END SUBROUTINE read_trexio
1749 :
1750 : #ifdef __TREXIO
1751 : ! **************************************************************************************************
1752 : !> \brief Handles TREXIO errors
1753 : !> \param rc the TREXIO return code
1754 : ! **************************************************************************************************
1755 243 : SUBROUTINE trexio_error(rc)
1756 : INTEGER(trexio_exit_code), INTENT(IN) :: rc
1757 :
1758 : CHARACTER(LEN=128) :: err_msg
1759 :
1760 243 : IF (rc /= TREXIO_SUCCESS) THEN
1761 0 : CALL trexio_string_of_error(rc, err_msg)
1762 0 : CPABORT('TREXIO Error: '//TRIM(err_msg))
1763 : END IF
1764 :
1765 243 : END SUBROUTINE trexio_error
1766 :
1767 : ! **************************************************************************************************
1768 : !> \brief Computes the nuclear repulsion energy of a molecular system
1769 : !> \param particle_set the set of particles in the system
1770 : !> \param kind_set the set of qs_kinds in the system
1771 : !> \param e_nn the nuclear repulsion energy
1772 : ! **************************************************************************************************
1773 2 : SUBROUTINE nuclear_repulsion_energy(particle_set, kind_set, e_nn)
1774 : TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1775 : POINTER :: particle_set
1776 : TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1777 : POINTER :: kind_set
1778 : REAL(KIND=dp), INTENT(OUT) :: e_nn
1779 :
1780 : INTEGER :: i, ikind, j, jkind, natoms
1781 : REAL(KIND=dp) :: r_ij, zeff_i, zeff_j
1782 :
1783 2 : natoms = SIZE(particle_set)
1784 2 : e_nn = 0.0_dp
1785 4 : DO i = 1, natoms
1786 2 : CALL get_atomic_kind(particle_set(i)%atomic_kind, kind_number=ikind)
1787 2 : CALL get_qs_kind(kind_set(ikind), zeff=zeff_i)
1788 4 : DO j = i + 1, natoms
1789 0 : r_ij = NORM2(particle_set(i)%r - particle_set(j)%r)
1790 :
1791 0 : CALL get_atomic_kind(particle_set(j)%atomic_kind, kind_number=jkind)
1792 0 : CALL get_qs_kind(kind_set(jkind), zeff=zeff_j)
1793 :
1794 2 : e_nn = e_nn + zeff_i*zeff_j/r_ij
1795 : END DO
1796 : END DO
1797 :
1798 2 : END SUBROUTINE nuclear_repulsion_energy
1799 :
1800 : ! **************************************************************************************************
1801 : !> \brief Returns the normalization coefficient for a spherical GTO
1802 : !> \param l the angular momentum quantum number
1803 : !> \param expnt the exponent of the Gaussian function
1804 : !> \return ...
1805 : ! **************************************************************************************************
1806 580 : FUNCTION sgf_norm(l, expnt) RESULT(norm)
1807 : INTEGER, INTENT(IN) :: l
1808 : REAL(KIND=dp), INTENT(IN) :: expnt
1809 : REAL(KIND=dp) :: norm
1810 :
1811 580 : IF (l >= 0) THEN
1812 580 : norm = SQRT(2**(2*l + 3)*fac(l + 1)*(2*expnt)**(l + 1.5)/(fac(2*l + 2)*SQRT(pi)))
1813 : ELSE
1814 0 : CPABORT("The angular momentum should be >= 0!")
1815 : END IF
1816 :
1817 580 : END FUNCTION sgf_norm
1818 :
1819 : ! **************************************************************************************************
1820 : !> \brief Computes a spherical to cartesian MO transformation (solid harmonics in reality)
1821 : !> \param mos_sgf the MO coefficients in spherical AO basis
1822 : !> \param particle_set the set of particles in the system
1823 : !> \param qs_kind_set the set of qs_kinds in the system
1824 : !> \param mos_cgf the transformed MO coefficients in Cartesian AO basis
1825 : ! **************************************************************************************************
1826 6 : SUBROUTINE spherical_to_cartesian_mo(mos_sgf, particle_set, qs_kind_set, mos_cgf)
1827 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: mos_sgf
1828 : TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1829 : POINTER :: particle_set
1830 : TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1831 : POINTER :: qs_kind_set
1832 : REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: mos_cgf
1833 :
1834 : INTEGER :: iatom, icgf, ikind, iset, isgf, ishell, &
1835 : lshell, ncgf, nmo, nset, nsgf
1836 6 : INTEGER, DIMENSION(:), POINTER :: nshell
1837 6 : INTEGER, DIMENSION(:, :), POINTER :: l
1838 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1839 :
1840 6 : CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1841 :
1842 3586 : mos_cgf(:, :) = 0.0_dp
1843 6 : nmo = SIZE(mos_sgf, 2)
1844 :
1845 : ! Transform spherical MOs to Cartesian MOs
1846 6 : icgf = 1
1847 6 : isgf = 1
1848 20 : DO iatom = 1, SIZE(particle_set)
1849 14 : NULLIFY (orb_basis_set)
1850 14 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1851 14 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1852 :
1853 34 : IF (ASSOCIATED(orb_basis_set)) THEN
1854 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1855 : nset=nset, &
1856 : nshell=nshell, &
1857 14 : l=l)
1858 54 : DO iset = 1, nset
1859 98 : DO ishell = 1, nshell(iset)
1860 44 : lshell = l(ishell, iset)
1861 : CALL dgemm("T", "N", nco(lshell), nmo, nso(lshell), 1.0_dp, &
1862 : orbtramat(lshell)%c2s, nso(lshell), &
1863 : mos_sgf(isgf, 1), nsgf, 0.0_dp, &
1864 44 : mos_cgf(icgf, 1), ncgf)
1865 44 : icgf = icgf + nco(lshell)
1866 84 : isgf = isgf + nso(lshell)
1867 : END DO
1868 : END DO
1869 : ELSE
1870 : ! assume atom without basis set
1871 0 : CPABORT("Unknown basis set type")
1872 : END IF
1873 : END DO ! iatom
1874 :
1875 6 : END SUBROUTINE spherical_to_cartesian_mo
1876 :
1877 : ! **************************************************************************************************
1878 : !> \brief Computes a cartesian to spherical MO transformation
1879 : !> \param mos_cgf the transformed MO coefficients in Cartesian AO basis
1880 : !> \param particle_set the set of particles in the system
1881 : !> \param qs_kind_set the set of qs_kinds in the system
1882 : !> \param mos_sgf the MO coefficients in spherical AO basis
1883 : ! **************************************************************************************************
1884 0 : SUBROUTINE cartesian_to_spherical_mo(mos_cgf, particle_set, qs_kind_set, mos_sgf)
1885 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: mos_cgf
1886 : TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1887 : POINTER :: particle_set
1888 : TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1889 : POINTER :: qs_kind_set
1890 : REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: mos_sgf
1891 :
1892 : INTEGER :: iatom, icgf, ikind, iset, isgf, ishell, &
1893 : lshell, ncgf, nmo, nset, nsgf
1894 0 : INTEGER, DIMENSION(:), POINTER :: nshell
1895 0 : INTEGER, DIMENSION(:, :), POINTER :: l
1896 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1897 :
1898 0 : CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1899 :
1900 0 : mos_sgf(:, :) = 0.0_dp
1901 0 : nmo = SIZE(mos_cgf, 2)
1902 :
1903 : ! Transform Cartesian MOs to spherical MOs
1904 0 : icgf = 1
1905 0 : isgf = 1
1906 0 : DO iatom = 1, SIZE(particle_set)
1907 0 : NULLIFY (orb_basis_set)
1908 0 : CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1909 0 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1910 :
1911 0 : IF (ASSOCIATED(orb_basis_set)) THEN
1912 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1913 : nset=nset, &
1914 : nshell=nshell, &
1915 0 : l=l)
1916 0 : DO iset = 1, nset
1917 0 : DO ishell = 1, nshell(iset)
1918 0 : lshell = l(ishell, iset)
1919 : CALL dgemm("N", "N", nso(lshell), nmo, nco(lshell), 1.0_dp, &
1920 : orbtramat(lshell)%s2c, nso(lshell), &
1921 : mos_cgf(icgf, 1), ncgf, 0.0_dp, &
1922 0 : mos_sgf(isgf, 1), nsgf)
1923 0 : icgf = icgf + nco(lshell)
1924 0 : isgf = isgf + nso(lshell)
1925 : END DO
1926 : END DO
1927 : ELSE
1928 : ! assume atom without basis set
1929 0 : CPABORT("Unknown basis set type")
1930 : END IF
1931 : END DO ! iatom
1932 :
1933 0 : END SUBROUTINE cartesian_to_spherical_mo
1934 : #endif
1935 :
1936 : END MODULE trexio_utils
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