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trexio_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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! **************************************************************************************************
16MODULE 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
127CONTAINS
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 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 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
159 TYPE(qs_energy_type), POINTER :: energy
160 TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
161 TYPE(sgp_potential_type), POINTER :: sgp_potential
162 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
163 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
164 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 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 INTEGER, DIMENSION(:), ALLOCATABLE :: nucleus_index, shell_ang_mom, r_power, &
185 shell_index, z_core, max_ang_mom_plus_1, &
186 ang_mom, powers, ao_shell, mo_spin, mo_kpoint, &
187 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 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 INTEGER, DIMENSION(:), POINTER :: nshell, npgf
203 INTEGER, DIMENSION(:, :), POINTER :: l_shell_set
204 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: charge, shell_factor, exponents, coefficients, &
205 prim_factor, ao_normalization, mo_energy, &
206 mo_occupation, sgcc, ecp_coefficients, &
207 sgf_coefficients
208 REAL(kind=dp), DIMENSION(:), POINTER :: wkp, norm_cgf
209 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: coord, mo_coefficient, mo_coefficient_im, &
210 mos_sgf, dedp, sloc
211 REAL(kind=dp), DIMENSION(:, :), POINTER :: zetas, data_block, xkp
212 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc
213
214 CALL timeset(routinen, handle)
215
216 NULLIFY (cell, logger, dft_control, basis_set, kpoints, trexio_kpoints, particle_set, &
217 energy, kind_set)
218 NULLIFY (sgp_potential, mos, mos_kp, kp_env, para_env, para_env_inter_kp, blacs_env)
219 NULLIFY (fm_struct, nshell, npgf, l_shell_set, wkp, norm_cgf, zetas, data_block, gcc)
220
221 logger => cp_get_default_logger()
222 output_unit = cp_logger_get_default_io_unit(logger)
223
224 cpassert(ASSOCIATED(qs_env))
225
226 ! get filename
227 CALL section_vals_val_get(trexio_section, "FILENAME", c_val=filename, explicit=explicit)
228 IF (.NOT. explicit) THEN
229 filename = trim(logger%iter_info%project_name)//'-TREXIO.h5'
230 ELSE
231 filename = trim(filename)//'.h5'
232 END IF
233
234 CALL get_qs_env(qs_env, para_env=para_env)
235 ionode = para_env%is_source()
236 CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints)
237 trexio_kpoints => kpoints
238 trexio_kpoints_created = .false.
239 CALL prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints, &
240 trexio_kpoints, trexio_kpoints_created)
241
242 ! inquire whether a file with the same name already exists, if yes, delete it
243 IF (ionode) THEN
244 IF (file_exists(filename)) THEN
245 CALL open_file(filename, unit_number=unit_trexio)
246 CALL close_file(unit_number=unit_trexio, file_status="DELETE")
247 END IF
248
249 !========================================================================================!
250 ! Open the TREXIO file
251 !========================================================================================!
252 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing trexio file ', trim(filename)
253 f = trexio_open(filename, 'w', trexio_hdf5, rc)
254 CALL trexio_error(rc)
255
256 !========================================================================================!
257 ! Metadata group
258 !========================================================================================!
259 rc = trexio_write_metadata_code_num(f, 1)
260 CALL trexio_error(rc)
261
262 rc = trexio_write_metadata_code(f, cp2k_version, len_trim(cp2k_version) + 1)
263 CALL trexio_error(rc)
264
265 !========================================================================================!
266 ! Nucleus group
267 !========================================================================================!
268 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
269
270 rc = trexio_write_nucleus_num(f, natoms)
271 CALL trexio_error(rc)
272
273 ALLOCATE (coord(3, natoms))
274 ALLOCATE (label(natoms))
275 ALLOCATE (charge(natoms))
276 DO iatom = 1, natoms
277 ! store the coordinates
278 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 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
281 ! store the element symbol
282 label(iatom) = element_symbol
283 ! get and store the effective nuclear charge of this kind_type (ikind)
284 CALL get_qs_kind(kind_set(ikind), zeff=zeff)
285 charge(iatom) = zeff
286 END DO
287
288 rc = trexio_write_nucleus_coord(f, coord)
289 CALL trexio_error(rc)
290 DEALLOCATE (coord)
291
292 rc = trexio_write_nucleus_charge(f, charge)
293 CALL trexio_error(rc)
294 DEALLOCATE (charge)
295
296 rc = trexio_write_nucleus_label(f, label, 3)
297 CALL trexio_error(rc)
298 DEALLOCATE (label)
299
300 ! nuclear repulsion energy well-defined for molecules only
301 IF (sum(cell%perd) == 0) THEN
302 CALL nuclear_repulsion_energy(particle_set, kind_set, e_nn)
303 rc = trexio_write_nucleus_repulsion(f, e_nn)
304 CALL trexio_error(rc)
305 END IF
306
307 !========================================================================================!
308 ! Cell group
309 !========================================================================================!
310 rc = trexio_write_cell_a(f, cell%hmat(:, 1))
311 CALL trexio_error(rc)
312
313 rc = trexio_write_cell_b(f, cell%hmat(:, 2))
314 CALL trexio_error(rc)
315
316 rc = trexio_write_cell_c(f, cell%hmat(:, 3))
317 CALL trexio_error(rc)
318
319 rc = trexio_write_cell_g_a(f, cell%h_inv(:, 1))
320 CALL trexio_error(rc)
321
322 rc = trexio_write_cell_g_b(f, cell%h_inv(:, 2))
323 CALL trexio_error(rc)
324
325 rc = trexio_write_cell_g_c(f, cell%h_inv(:, 3))
326 CALL trexio_error(rc)
327
328 rc = trexio_write_cell_two_pi(f, 0)
329 CALL trexio_error(rc)
330
331 !========================================================================================!
332 ! PBC group
333 !========================================================================================!
334 periodic = 0
335 IF (sum(cell%perd) /= 0) periodic = 1
336 rc = trexio_write_pbc_periodic(f, periodic)
337 CALL trexio_error(rc)
338
339 IF (do_kpoints) THEN
340 CALL get_kpoint_info(trexio_kpoints, nkp=nkp, xkp=xkp, wkp=wkp)
341
342 rc = trexio_write_pbc_k_point_num(f, nkp)
343 CALL trexio_error(rc)
344
345 rc = trexio_write_pbc_k_point(f, xkp)
346 CALL trexio_error(rc)
347
348 rc = trexio_write_pbc_k_point_weight(f, wkp)
349 CALL trexio_error(rc)
350 END IF
351
352 !========================================================================================!
353 ! Electron group
354 !========================================================================================!
355 CALL get_qs_env(qs_env, dft_control=dft_control, nelectron_total=nel_tot)
356
357 rc = trexio_write_electron_num(f, nel_tot)
358 CALL trexio_error(rc)
359
360 nspins = dft_control%nspins
361 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 nel_spin(1) = nel_tot/2
365 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 CALL get_qs_env(qs_env, nelectron_spin=nel_spin)
370 END IF
371 rc = trexio_write_electron_up_num(f, nel_spin(1))
372 CALL trexio_error(rc)
373 rc = trexio_write_electron_dn_num(f, nel_spin(2))
374 CALL trexio_error(rc)
375
376 !========================================================================================!
377 ! State group
378 !========================================================================================!
379 CALL get_qs_env(qs_env, energy=energy)
380
381 rc = trexio_write_state_num(f, 1)
382 CALL trexio_error(rc)
383
384 rc = trexio_write_state_id(f, 1)
385 CALL trexio_error(rc)
386
387 ! rc = trexio_write_state_energy(f, energy%total)
388 CALL trexio_error(rc)
389
390 END IF ! ionode
391
392 !========================================================================================!
393 ! Basis group
394 !========================================================================================!
395 CALL get_qs_env(qs_env, qs_kind_set=kind_set, natom=natoms, particle_set=particle_set)
396 CALL get_qs_kind_set(kind_set, nshell=shell_num, npgf_seg=prim_num)
397
398 CALL section_vals_val_get(trexio_section, "CARTESIAN", l_val=save_cartesian)
399
400 IF (ionode) THEN
401 rc = trexio_write_basis_type(f, 'Gaussian', len_trim('Gaussian') + 1)
402 CALL trexio_error(rc)
403
404 rc = trexio_write_basis_shell_num(f, shell_num)
405 CALL trexio_error(rc)
406
407 rc = trexio_write_basis_prim_num(f, prim_num)
408 CALL trexio_error(rc)
409 END IF ! ionode
410
411 ! one-to-one mapping between shells and ...
412 ALLOCATE (nucleus_index(shell_num)) ! ...atomic indices
413 ALLOCATE (shell_ang_mom(shell_num)) ! ...angular momenta
414 ALLOCATE (shell_index(prim_num)) ! ...indices of primitive functions
415 ALLOCATE (exponents(prim_num)) ! ...primitive exponents
416 ALLOCATE (coefficients(prim_num)) ! ...contraction coefficients
417 ALLOCATE (prim_factor(prim_num)) ! ...primitive normalization factors
418
419 ! needed in AO group
420 IF (.NOT. save_cartesian) THEN
421 ALLOCATE (sgf_coefficients(prim_num)) ! ...contraction coefficients
422 END IF
423
424 ishell = 0 ! global shell index
425 ipgf = 0 ! global primitives index
426 DO iatom = 1, natoms
427 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
428 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 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 l=l_shell_set)
439
440 DO iset = 1, nset
441 DO ishell_loc = 1, nshell(iset)
442 ishell = ishell + 1
443
444 ! nucleus_index array
445 nucleus_index(ishell) = iatom
446
447 ! shell_ang_mom array
448 l = l_shell_set(ishell_loc, iset)
449 shell_ang_mom(ishell) = l
450
451 ! shell_index array
452 shell_index(ipgf + 1:ipgf + npgf(iset)) = ishell
453
454 ! exponents array
455 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 expzet = 0.25_dp*real(2*l + 3, dp)
460 prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
461 DO i = 1, npgf(iset)
462 gcca = gcc(i, ishell_loc, iset)
463 zeta = zetas(i, iset)
464 prim_cart_fac = prefac*zeta**expzet
465
466 ! contraction coefficients array
467 coefficients(ipgf + i) = gcca/prim_cart_fac
468
469 IF (save_cartesian) THEN
470 ! primitives normalization factors array
471 prim_factor(ipgf + i) = prim_cart_fac
472 ELSE
473 ! for spherical harmonics we have a different factor
474 prim_factor(ipgf + i) = sgf_norm(l, exponents(ipgf + i))
475 ! we need these later in the AO group
476 sgf_coefficients(ipgf + i) = coefficients(ipgf + i)*prim_factor(ipgf + i)
477 END IF
478
479 END DO
480
481 ipgf = ipgf + npgf(iset)
482 END DO
483 END DO
484 END DO
485 ! just a failsafe check
486 cpassert(ishell == shell_num)
487 cpassert(ipgf == prim_num)
488
489 IF (ionode) THEN
490 rc = trexio_write_basis_nucleus_index(f, nucleus_index)
491 CALL trexio_error(rc)
492
493 rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
494 CALL trexio_error(rc)
495
496 ! Normalization factors are shoved in the AO group
497 ALLOCATE (shell_factor(shell_num)) ! 1-to-1 map bw shells and normalization factors
498 shell_factor(:) = 1.0_dp
499 rc = trexio_write_basis_shell_factor(f, shell_factor)
500 CALL trexio_error(rc)
501 DEALLOCATE (shell_factor)
502
503 ! This is always 0 for Gaussian basis sets
504 ALLOCATE (r_power(shell_num)) ! 1-to-1 map bw shells radial function powers
505 r_power(:) = 0
506 rc = trexio_write_basis_r_power(f, r_power)
507 CALL trexio_error(rc)
508 DEALLOCATE (r_power)
509
510 rc = trexio_write_basis_shell_index(f, shell_index)
511 CALL trexio_error(rc)
512
513 rc = trexio_write_basis_exponent(f, exponents)
514 CALL trexio_error(rc)
515
516 rc = trexio_write_basis_coefficient(f, coefficients)
517 CALL trexio_error(rc)
518
519 ! Normalization factors are shoved in the AO group
520 rc = trexio_write_basis_prim_factor(f, prim_factor)
521 CALL trexio_error(rc)
522 END IF
523
524 DEALLOCATE (nucleus_index)
525 DEALLOCATE (shell_index)
526 DEALLOCATE (exponents)
527 DEALLOCATE (coefficients)
528 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 IF (ionode) THEN
535 CALL get_qs_kind_set(kind_set, sgp_potential_present=sgp_potential_present)
536
537 ! figure out whether we actually have ECP potentials
538 ecp_num = 0
539 IF (sgp_potential_present) THEN
540 DO iatom = 1, natoms
541 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
542 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
543 ! get the the sgp_potential associated to this qs_kind
544 CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential)
545
546 ! get the info on the potential
547 IF (ASSOCIATED(sgp_potential)) THEN
548 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
549 IF (ecp_local) THEN
550 ! get number of local terms
551 CALL get_potential(potential=sgp_potential, nloc=nloc)
552 ecp_num = ecp_num + nloc
553 END IF
554 IF (ecp_semi_local) THEN
555 ! get number of semilocal terms
556 CALL get_potential(potential=sgp_potential, npot=npot)
557 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 IF (ecp_num > 0) THEN
565 ALLOCATE (z_core(natoms))
566 ALLOCATE (max_ang_mom_plus_1(natoms))
567 max_ang_mom_plus_1(:) = 0
568
569 ALLOCATE (ang_mom(ecp_num))
570 ALLOCATE (nucleus_index(ecp_num))
571 ALLOCATE (exponents(ecp_num))
572 ALLOCATE (ecp_coefficients(ecp_num))
573 ALLOCATE (powers(ecp_num))
574
575 iecp = 0
576 DO iatom = 1, natoms
577 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
578 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 CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential, zeff=zeff)
581
582 ! number of core electrons removed by the ECP
583 z_core(iatom) = z - int(zeff)
584
585 ! get the info on the potential
586 IF (ASSOCIATED(sgp_potential)) THEN
587 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
588
589 ! deal with the local part
590 IF (ecp_local) THEN
591 CALL get_potential(potential=sgp_potential, nloc=nloc, sl_lmax=sl_lmax)
592 ang_mom(iecp + 1:iecp + nloc) = sl_lmax + 1
593 nucleus_index(iecp + 1:iecp + nloc) = iatom
594 exponents(iecp + 1:iecp + nloc) = sgp_potential%bloc(1:nloc)
595 ecp_coefficients(iecp + 1:iecp + nloc) = sgp_potential%aloc(1:nloc)
596 powers(iecp + 1:iecp + nloc) = sgp_potential%nrloc(1:nloc) - 2
597 iecp = iecp + nloc
598 END IF
599
600 ! deal with the semilocal part
601 IF (ecp_semi_local) THEN
602 CALL get_potential(potential=sgp_potential, npot=npot, sl_lmax=sl_lmax)
603 max_ang_mom_plus_1(iatom) = sl_lmax + 1
604
605 DO sl_l = 0, sl_lmax
606 nsemiloc = npot(sl_l)
607 ang_mom(iecp + 1:iecp + nsemiloc) = sl_l
608 nucleus_index(iecp + 1:iecp + nsemiloc) = iatom
609 exponents(iecp + 1:iecp + nsemiloc) = sgp_potential%bpot(1:nsemiloc, sl_l)
610 ecp_coefficients(iecp + 1:iecp + nsemiloc) = sgp_potential%apot(1:nsemiloc, sl_l)
611 powers(iecp + 1:iecp + nsemiloc) = sgp_potential%nrpot(1:nsemiloc, sl_l) - 2
612 iecp = iecp + nsemiloc
613 END DO
614 END IF
615 END IF
616 END DO
617
618 ! fail-safe check
619 cpassert(iecp == ecp_num)
620
621 rc = trexio_write_ecp_num(f, ecp_num)
622 CALL trexio_error(rc)
623
624 rc = trexio_write_ecp_z_core(f, z_core)
625 CALL trexio_error(rc)
626 DEALLOCATE (z_core)
627
628 rc = trexio_write_ecp_max_ang_mom_plus_1(f, max_ang_mom_plus_1)
629 CALL trexio_error(rc)
630 DEALLOCATE (max_ang_mom_plus_1)
631
632 rc = trexio_write_ecp_ang_mom(f, ang_mom)
633 CALL trexio_error(rc)
634 DEALLOCATE (ang_mom)
635
636 rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
637 CALL trexio_error(rc)
638 DEALLOCATE (nucleus_index)
639
640 rc = trexio_write_ecp_exponent(f, exponents)
641 CALL trexio_error(rc)
642 DEALLOCATE (exponents)
643
644 rc = trexio_write_ecp_coefficient(f, ecp_coefficients)
645 CALL trexio_error(rc)
646 DEALLOCATE (ecp_coefficients)
647
648 rc = trexio_write_ecp_power(f, powers)
649 CALL trexio_error(rc)
650 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 CALL get_qs_env(qs_env, qs_kind_set=kind_set)
664 CALL get_qs_kind_set(kind_set, ncgf=ncgf, nsgf=nsgf)
665
666 IF (save_cartesian) THEN
667 ao_num = ncgf
668 ELSE
669 ao_num = nsgf
670 END IF
671
672 IF (ionode) THEN
673 IF (save_cartesian) THEN
674 rc = trexio_write_ao_cartesian(f, 1)
675 ELSE
676 rc = trexio_write_ao_cartesian(f, 0)
677 END IF
678 CALL trexio_error(rc)
679
680 rc = trexio_write_ao_num(f, ao_num)
681 CALL trexio_error(rc)
682 END IF
683
684 ! one-to-one mapping between AOs and ...
685 ALLOCATE (ao_shell(ao_num)) ! ..shells
686 ALLOCATE (ao_normalization(ao_num)) ! ..normalization factors
687 ALLOCATE (ao_to_atom(ao_num)) ! ..parent atom (needed for the k-point gauge fix)
688
689 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 ALLOCATE (cp2k_to_trexio_ang_mom(ao_num))
694 i = 0
695 DO ishell = 1, shell_num
696 l = shell_ang_mom(ishell)
697 DO k = 1, 2*l + 1
698 m = (-1)**k*floor(real(k, kind=dp)/2.0_dp)
699 cp2k_to_trexio_ang_mom(i + k) = i + l + 1 + m
700 END DO
701 i = i + 2*l + 1
702 END DO
703 cpassert(i == ao_num)
704 END IF
705
706 ! we need to be consistent with the basis group on the shell indices
707 ishell = 0 ! global shell index
708 iao = 0 ! global AO index
709 ipgf = 0 ! global primitives index
710 DO iatom = 1, natoms
711 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
712 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 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 l=l_shell_set)
724
725 icgf_atom = 0
726 DO iset = 1, nset
727 DO ishell_loc = 1, nshell(iset)
728 ! global shell index
729 ishell = ishell + 1
730 ! angular momentum l of this shell
731 l = l_shell_set(ishell_loc, iset)
732
733 ! number of AOs in this shell
734 IF (save_cartesian) THEN
735 nao_shell = nco(l)
736 ELSE
737 nao_shell = nso(l)
738 END IF
739
740 ! one-to-one mapping between AOs and shells
741 ao_shell(iao + 1:iao + nao_shell) = ishell
742
743 ! one-to-one mapping between AOs and parent atoms
744 ao_to_atom(iao + 1:iao + nao_shell) = iatom
745
746 ! one-to-one mapping between AOs and normalization factors
747 IF (save_cartesian) THEN
748 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 ALLOCATE (sloc(npgf(iset), npgf(iset)))
752 ALLOCATE (sgcc(npgf(iset)))
753 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 sgcc(:) = matmul(sloc, sgf_coefficients(ipgf + 1:ipgf + npgf(iset)))
757 nsgto = 1.0_dp/sqrt(dot_product(sgf_coefficients(ipgf + 1:ipgf + npgf(iset)), sgcc))
758
759 DEALLOCATE (sloc)
760 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 ao_normalization(iao + 1:iao + nao_shell) = nsgto*sqrt((2*l + 1)/(4*pi))
766 END IF
767
768 ipgf = ipgf + npgf(iset)
769 iao = iao + nao_shell
770 icgf_atom = icgf_atom + nco(l)
771 END DO
772 END DO
773 ! just a failsafe check
774 cpassert(icgf_atom == ncgf_atom)
775 END DO
776
777 IF (ionode) THEN
778 rc = trexio_write_ao_shell(f, ao_shell)
779 CALL trexio_error(rc)
780
781 rc = trexio_write_ao_normalization(f, ao_normalization)
782 CALL trexio_error(rc)
783 END IF
784
785 DEALLOCATE (ao_shell)
786 DEALLOCATE (ao_normalization)
787 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 cell=cell)
795 nspins = dft_control%nspins
796 CALL get_qs_kind_set(kind_set, nsgf=nsgf, ncgf=ncgf)
797 nmo_spin = 0
798
799 ! figure out that total number of MOs
800 mo_num = 0
801 IF (do_kpoints) THEN
802 CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, use_real_wfn=use_real_wfn)
803 CALL get_kpoint_env(kp_env(1)%kpoint_env, mos=mos_kp)
804 DO ispin = 1, nspins
805 CALL get_mo_set(mos_kp(1, ispin), nmo=nmo)
806 nmo_spin(ispin) = nmo
807 END DO
808 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 nrow_global=nsgf, ncol_global=mo_num)
813 CALL cp_fm_create(fm_mo_coeff, fm_struct)
814 CALL cp_fm_set_all(fm_mo_coeff, 0.0_dp)
815 IF (.NOT. use_real_wfn) THEN
816 CALL cp_fm_create(fm_mo_coeff_im, fm_struct)
817 CALL cp_fm_set_all(fm_mo_coeff_im, 0.0_dp)
818 END IF
819 CALL cp_fm_struct_release(fm_struct)
820 ELSE
821 CALL get_qs_env(qs_env, mos=mos)
822 DO ispin = 1, nspins
823 CALL get_mo_set(mos(ispin), nmo=nmo)
824 nmo_spin(ispin) = nmo
825 END DO
826 mo_num = sum(nmo_spin)
827 END IF
828
829 ! allocate all the arrays
830 ALLOCATE (mo_coefficient(ao_num, mo_num))
831 mo_coefficient(:, :) = 0.0_dp
832 ALLOCATE (mo_energy(mo_num))
833 mo_energy(:) = 0.0_dp
834 ALLOCATE (mo_occupation(mo_num))
835 mo_occupation(:) = 0.0_dp
836 ALLOCATE (mo_spin(mo_num))
837 mo_spin(:) = 0
838 ! extra arrays for kpoints
839 IF (do_kpoints) THEN
840 ALLOCATE (mo_coefficient_im(ao_num, mo_num))
841 mo_coefficient_im(:, :) = 0.0_dp
842 ALLOCATE (mo_kpoint(mo_num))
843 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 IF (do_kpoints) THEN
850 CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, kp_range=kp_range)
851
852 DO ispin = 1, nspins
853 DO ikp = 1, nkp
854 nmo = nmo_spin(ispin)
855 ! global index to store the MOs
856 imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
857
858 ! do I have this kpoint on this rank?
859 IF (ikp >= kp_range(1) .AND. ikp <= kp_range(2)) THEN
860 ikp_loc = ikp - kp_range(1) + 1
861 ! get the mo set for this kpoint
862 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 IF (mos_kp(1, ispin)%use_mo_coeff_b) THEN
866 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 nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
871
872 ! copy MO energies to local arrays
873 mo_energy(imo + 1:imo + nmo) = mos_kp(1, ispin)%eigenvalues(1:nmo)
874
875 ! copy MO occupations to local arrays
876 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 IF (.NOT. use_real_wfn) THEN
880 IF (mos_kp(2, ispin)%use_mo_coeff_b) THEN
881 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 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 nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
890 IF (.NOT. use_real_wfn) THEN
891 CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff_im, &
892 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 IF (do_kpoints) THEN
901 CALL get_kpoint_info(trexio_kpoints, para_env_inter_kp=para_env_inter_kp)
902 CALL para_env_inter_kp%sum(mo_energy)
903 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 IF (do_kpoints .AND. .NOT. use_real_wfn) THEN
912 CALL get_kpoint_info(trexio_kpoints, xkp=xkp)
913 ALLOCATE (agauge(3, natoms))
914 DO iatom = 1, natoms
915 CALL real_to_scaled(scoord, particle_set(iatom)%r(1:3), cell)
916 IF (kpoints%symmetry) THEN
917 r_pbc = pbc_stable(particle_set(iatom)%r(1:3), cell)
918 ELSE
919 r_pbc = pbc(particle_set(iatom)%r(1:3), cell)
920 END IF
921 CALL real_to_scaled(scoord_pbc, r_pbc, cell)
922 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 DO ispin = 1, nspins
928 ! get number of MOs for this spin
929 nmo = nmo_spin(ispin)
930 ! allocate local temp array to transform the MOs of each kpoint/spin
931 ALLOCATE (mos_sgf(nsgf, nmo))
932 mos_sgf(:, :) = 0.0_dp
933
934 IF (do_kpoints) THEN
935 DO ikp = 1, nkp
936 ! global index to store the MOs
937 imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
938
939 ! store kpoint index
940 mo_kpoint(imo + 1:imo + nmo) = ikp
941 ! store the MO spins
942 mo_spin(imo + 1:imo + nmo) = ispin - 1
943
944 ! transform and store the MO coefficients
945 CALL cp_fm_get_submatrix(fm_mo_coeff, mos_sgf, 1, imo + 1, nsgf, nmo)
946 IF (save_cartesian) THEN
947 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 DO i = 1, nsgf
951 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 IF (.NOT. use_real_wfn) THEN
957 CALL cp_fm_get_submatrix(fm_mo_coeff_im, mos_sgf, 1, imo + 1, nsgf, nmo)
958 IF (save_cartesian) THEN
959 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 DO i = 1, nsgf
963 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 DO iao = 1, ao_num
971 iatom = ao_to_atom(iao)
972 kdotg = 2.0_dp*pi*dot_product(xkp(:, ikp), real(agauge(:, iatom), kind=dp))
973 cval = cos(kdotg)
974 sval = sin(kdotg)
975 DO j = imo + 1, imo + nmo
976 re_old = mo_coefficient(iao, j)
977 im_old = mo_coefficient_im(iao, j)
978 mo_coefficient(iao, j) = cval*re_old + sval*im_old
979 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 imo = (ispin - 1)*nmo_spin(1)
987 ! store the MO energies
988 mo_energy(imo + 1:imo + nmo) = mos(ispin)%eigenvalues
989 ! store the MO occupations
990 mo_occupation(imo + 1:imo + nmo) = mos(ispin)%occupation_numbers
991 ! store the MO spins
992 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 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 CALL cp_fm_get_submatrix(mos(ispin)%mo_coeff, mos_sgf)
999
1000 IF (save_cartesian) THEN
1001 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 DO i = 1, nsgf
1005 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 DEALLOCATE (mos_sgf)
1011 END DO
1012
1013 IF (ionode) THEN
1014 rc = trexio_write_mo_type(f, 'Canonical', len_trim('Canonical') + 1)
1015 CALL trexio_error(rc)
1016
1017 rc = trexio_write_mo_num(f, mo_num)
1018 CALL trexio_error(rc)
1019
1020 rc = trexio_write_mo_coefficient(f, mo_coefficient)
1021 CALL trexio_error(rc)
1022
1023 rc = trexio_write_mo_energy(f, mo_energy)
1024 CALL trexio_error(rc)
1025
1026 rc = trexio_write_mo_occupation(f, mo_occupation)
1027 CALL trexio_error(rc)
1028
1029 rc = trexio_write_mo_spin(f, mo_spin)
1030 CALL trexio_error(rc)
1031
1032 IF (do_kpoints) THEN
1033 rc = trexio_write_mo_coefficient_im(f, mo_coefficient_im)
1034 CALL trexio_error(rc)
1035
1036 rc = trexio_write_mo_k_point(f, mo_kpoint)
1037 CALL trexio_error(rc)
1038 END IF
1039 END IF
1040
1041 DEALLOCATE (mo_coefficient)
1042 DEALLOCATE (mo_energy)
1043 DEALLOCATE (mo_occupation)
1044 DEALLOCATE (mo_spin)
1045 IF (do_kpoints) THEN
1046 DEALLOCATE (mo_coefficient_im)
1047 DEALLOCATE (mo_kpoint)
1048 CALL cp_fm_release(fm_mo_coeff)
1049 CALL cp_fm_release(fm_mo_coeff_im)
1050 END IF
1051 IF (ALLOCATED(ao_to_atom)) DEALLOCATE (ao_to_atom)
1052 IF (ALLOCATED(agauge)) DEALLOCATE (agauge)
1053 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 IF (PRESENT(energy_derivative)) THEN
1064 filename_de = trim(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1065
1066 ALLOCATE (dedp(nsgf, nsgf))
1067 dedp(:, :) = 0.0_dp
1068
1069 DO ispin = 1, nspins
1070 CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1071 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 row_offset=row_offset, col_offset=col_offset)
1076
1077 ! Copy data from block to array
1078 DO i = 1, row_size
1079 DO j = 1, col_size
1080 dedp(row_offset + i - 1, col_offset + j - 1) = data_block(i, j)
1081 END DO
1082 END DO
1083 END DO
1084 CALL dbcsr_iterator_stop(iter)
1085
1086 ! symmetrize the matrix if needed
1087 SELECT CASE (dbcsr_get_matrix_type(energy_derivative(ispin)%matrix))
1088 CASE (dbcsr_type_symmetric)
1089 CALL symmetrize_matrix(dedp, "upper_to_lower")
1090 CASE (dbcsr_type_antisymmetric)
1091 CALL symmetrize_matrix(dedp, "anti_upper_to_lower")
1092 CASE (dbcsr_type_no_symmetry)
1093 CASE DEFAULT
1094 cpabort("Unknown matrix type for energy derivative")
1095 END SELECT
1096 END DO
1097
1098 ! reduce the dEdP matrix to the master node
1099 CALL para_env%sum(dedp)
1100
1101 ! print the dEdP matrix to a file
1102 IF (ionode) THEN
1103 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing derivative file ', trim(filename_de)
1104
1105 unit_de = 10
1106 CALL open_file(file_name=filename_de, &
1107 file_action="WRITE", &
1108 file_status="UNKNOWN", &
1109 unit_number=unit_de)
1110 WRITE (unit_de, '(I0, 1X, I0)') nsgf, nsgf
1111 DO i = 1, nsgf
1112 WRITE (unit_de, '(*(1X, F15.8))') (dedp(cp2k_to_trexio_ang_mom(i), &
1113 cp2k_to_trexio_ang_mom(j)), j=1, nsgf)
1114 END DO
1115 CALL close_file(unit_number=unit_de)
1116 END IF
1117
1118 DEALLOCATE (dedp)
1119 END IF
1120
1121 ! Deallocate arrays used throughout the subroutine
1122 IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1123 IF (ALLOCATED(cp2k_to_trexio_ang_mom)) DEALLOCATE (cp2k_to_trexio_ang_mom)
1124
1125 !========================================================================================!
1126 ! Close the TREXIO file
1127 !========================================================================================!
1128 IF (ionode) THEN
1129 rc = trexio_close(f)
1130 CALL trexio_error(rc)
1131 END IF
1132
1133 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 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 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 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 REAL(kind=dp), DIMENSION(:), POINTER :: wkp_source
1174 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 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
1179 TYPE(dft_control_type), POINTER :: dft_control
1180 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 POINTER :: sab_nl
1184 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 CALL timeset(routinen, handle)
1189
1190 created = .false.
1191 kpoints_out => kpoints_scf
1192 NULLIFY (blacs_env, cell, cell_to_index, dft_control, logger, matrix_ks, matrix_s, mos, &
1193 para_env, particle_set, sab_nl, scf_control, scf_env, wkp_source, xkp_source)
1194
1195 CALL section_vals_val_get(trexio_section, "FULL_KPOINT_GRID", l_val=full_kpoint_grid)
1196 IF (.NOT. do_kpoints .OR. .NOT. full_kpoint_grid) THEN
1197 CALL timestop(handle)
1198 RETURN
1199 END IF
1200 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 gamma_centered=gamma_centered, eps_geo=eps_geo)
1205 IF (.NOT. symmetry .OR. full_grid) THEN
1206 CALL timestop(handle)
1207 RETURN
1208 END IF
1209
1210 SELECT CASE (trim(kp_scheme))
1211 CASE ("MONKHORST-PACK", "MACDONALD", "GENERAL")
1212 ! supported below
1213 CASE DEFAULT
1214 cpabort("TREXIO%FULL_KPOINT_GRID supports only MONKHORST-PACK, MACDONALD, and GENERAL k-points.")
1215 END SELECT
1216
1217 logger => cp_get_default_logger()
1218 output_unit = cp_logger_get_default_io_unit(logger)
1219 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 scf_env=scf_env, scf_control=scf_control)
1224 cpassert(ASSOCIATED(para_env))
1225 cpassert(ASSOCIATED(blacs_env))
1226 cpassert(ASSOCIATED(cell))
1227 cpassert(ASSOCIATED(particle_set))
1228 cpassert(ASSOCIATED(mos))
1229 cpassert(ASSOCIATED(dft_control))
1230 cpassert(ASSOCIATED(sab_nl))
1231 cpassert(ASSOCIATED(matrix_ks))
1232 cpassert(ASSOCIATED(matrix_s))
1233 cpassert(ASSOCIATED(scf_env))
1234 cpassert(ASSOCIATED(scf_control))
1235
1236 NULLIFY (kpoints_out)
1237 CALL kpoint_create(kpoints_out)
1238 kpoints_out%kp_scheme = kp_scheme
1239 kpoints_out%symmetry = .false.
1240 kpoints_out%full_grid = .true.
1241 kpoints_out%verbose = .false.
1242 kpoints_out%use_real_wfn = .false.
1243 kpoints_out%eps_geo = eps_geo
1244 kpoints_out%parallel_group_size = para_env%num_pe
1245
1246 SELECT CASE (trim(kp_scheme))
1247 CASE ("MONKHORST-PACK", "MACDONALD")
1248 kpoints_out%nkp_grid(1:3) = nkp_grid(1:3)
1249 kpoints_out%kp_shift(1:3) = kp_shift(1:3)
1250 kpoints_out%gamma_centered = gamma_centered
1251 CALL kpoint_initialize(kpoints_out, particle_set, cell)
1252 CASE ("GENERAL")
1253 IF (.NOT. ASSOCIATED(kpoints_scf%xkp_input) .OR. &
1254 .NOT. ASSOCIATED(kpoints_scf%wkp_input)) THEN
1255 cpabort("TREXIO%FULL_KPOINT_GRID cannot recover the unreduced GENERAL k-point set.")
1256 END IF
1257 xkp_source => kpoints_scf%xkp_input
1258 wkp_source => kpoints_scf%wkp_input
1259 nfull = SIZE(wkp_source)
1260 wsum = sum(wkp_source)
1261 IF (wsum <= 0.0_dp) cpabort("TREXIO%FULL_KPOINT_GRID found invalid GENERAL k-point weights.")
1262 kpoints_out%nkp = nfull
1263 ALLOCATE (kpoints_out%xkp(3, nfull), kpoints_out%wkp(nfull))
1264 kpoints_out%xkp(1:3, 1:nfull) = xkp_source(1:3, 1:nfull)
1265 kpoints_out%wkp(1:nfull) = wkp_source(1:nfull)/wsum
1266 END SELECT
1267
1268 CALL kpoint_env_initialize(kpoints_out, para_env, blacs_env)
1269 CALL kpoint_initialize_mos(kpoints_out, mos)
1270 CALL kpoint_initialize_mo_set(kpoints_out)
1271 CALL kpoint_init_cell_index(kpoints_out, sab_nl, para_env, dft_control%nimages)
1272
1273 reused_scf_mos = .false.
1274 reuse_reason = ""
1275 aligned_blocks = 0
1276 aligned_max_size = 0
1277 aligned_min_svalue = 0.0_dp
1278 diis_step = .false.
1279 IF (reuse_scf_mos) THEN
1280 CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_scf, scf_env, scf_control, .false., &
1281 diis_step)
1282 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 aligned_min_svalue)
1287 END IF
1288 IF (reused_scf_mos) THEN
1289 IF (output_unit > 0) THEN
1290 WRITE (output_unit, '(T2,A)') &
1291 "TREXIO| Reused SCF MO coefficients for the full k-point grid."
1292 IF (aligned_blocks > 0) THEN
1293 WRITE (output_unit, '(T2,A,I0,A,I0,A,ES10.3)') &
1294 "TREXIO| Ritz-stabilized ", aligned_blocks, &
1295 " degenerate SCF MO subspace(s); largest block has ", aligned_max_size, &
1296 " band(s), min metric eigenvalue ", aligned_min_svalue
1297 END IF
1298 END IF
1299 ELSE
1300 IF (output_unit > 0) THEN
1301 IF (reuse_scf_mos) THEN
1302 WRITE (output_unit, '(T2,A,A)') &
1303 "TREXIO| Could not reuse SCF MOs: ", trim(reuse_reason)
1304 END IF
1305 WRITE (output_unit, '(T2,A)') &
1306 "TREXIO| Diagonalizing the full k-point grid for export."
1307 END IF
1308 diis_step = .false.
1309 CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_out, scf_env, scf_control, .false., &
1310 diis_step)
1311 END IF
1312 created = .true.
1313
1314 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 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 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 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 INTEGER, DIMENSION(:), ALLOCATABLE :: mo_spin, shell_ang_mom, trexio_to_cp2k_ang_mom
1361
1362 REAL(kind=dp) :: zeff, maxocc
1363 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: mo_energy, mo_occupation, charge
1364 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: mo_coefficient, mos_sgf, coord, dedp, temp
1365 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 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1372 TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
1373 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1374 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1375 TYPE(dbcsr_iterator_type) :: iter
1376
1377 CALL timeset(routinen, handle)
1378
1379 NULLIFY (logger, mo_coeff_ref, mo_coeff_target, para_env, dft_control, matrix_s, kind_set, mos, particle_set)
1380
1381 logger => cp_get_default_logger()
1382 output_unit = cp_logger_get_default_io_unit(logger)
1383 myprint = logger%iter_info%print_level
1384
1385 cpassert(ASSOCIATED(qs_env))
1386
1387 ! get filename
1388 IF (.NOT. PRESENT(trexio_filename)) THEN
1389 filename = trim(logger%iter_info%project_name)//'-TREXIO.h5'
1390 filename_de = trim(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1391 ELSE
1392 filename = trim(trexio_filename)//'.h5'
1393 filename_de = trim(trexio_filename)//'.dEdP.dat'
1394 END IF
1395
1396 CALL get_qs_env(qs_env, para_env=para_env)
1397 ionode = para_env%is_source()
1398
1399 ! Open the TREXIO file and check that we have the same molecule as in qs_env
1400 IF (ionode) THEN
1401 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Opening file named ', trim(filename)
1402 f = trexio_open(filename, 'r', trexio_hdf5, rc)
1403 CALL trexio_error(rc)
1404
1405 IF (myprint > medium_print_level) THEN
1406 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecule information...'
1407 END IF
1408 rc = trexio_read_nucleus_num(f, nucleus_num)
1409 CALL trexio_error(rc)
1410
1411 IF (myprint > medium_print_level) THEN
1412 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear coordinates...'
1413 END IF
1414 ALLOCATE (coord(3, nucleus_num))
1415 rc = trexio_read_nucleus_coord(f, coord)
1416 CALL trexio_error(rc)
1417
1418 IF (myprint > medium_print_level) THEN
1419 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear labels...'
1420 END IF
1421 ALLOCATE (label(nucleus_num))
1422 rc = trexio_read_nucleus_label(f, label, 3)
1423 CALL trexio_error(rc)
1424
1425 IF (myprint > medium_print_level) THEN
1426 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear charges...'
1427 END IF
1428 ALLOCATE (charge(nucleus_num))
1429 rc = trexio_read_nucleus_charge(f, charge)
1430 CALL trexio_error(rc)
1431
1432 ! get the same info from qs_env
1433 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 cpassert(nucleus_num == natoms)
1437
1438 DO iatom = 1, natoms
1439 ! compare the coordinates within a certain tolerance
1440 DO i = 1, 3
1441 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 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 cpassert(trim(element_symbol) == trim(label(iatom)))
1448
1449 ! get the effective nuclear charge for this kind
1450 CALL get_qs_kind(kind_set(ikind), zeff=zeff)
1451 ! check that the nuclear charge is also the same
1452 cpassert(charge(iatom) == zeff)
1453 END DO
1454
1455 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 DEALLOCATE (coord)
1458 DEALLOCATE (label)
1459 DEALLOCATE (charge)
1460
1461 ! get info from trexio to map cp2k and trexio AOs
1462 rc = trexio_read_ao_cartesian(f, save_cartesian)
1463 CALL trexio_error(rc)
1464
1465 rc = trexio_read_ao_num(f, ao_num)
1466 CALL trexio_error(rc)
1467
1468 rc = trexio_read_basis_shell_num(f, shell_num)
1469 CALL trexio_error(rc)
1470 END IF
1471
1472 CALL para_env%bcast(save_cartesian, para_env%source)
1473 CALL para_env%bcast(ao_num, para_env%source)
1474 CALL para_env%bcast(shell_num, para_env%source)
1475
1476 IF (save_cartesian == 1) THEN
1477 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 CALL get_qs_env(qs_env, qs_kind_set=kind_set)
1482 CALL get_qs_kind_set(kind_set, nsgf=nsgf, nshell=nshell)
1483 cpassert(ao_num == nsgf)
1484 cpassert(shell_num == nshell)
1485
1486 ALLOCATE (shell_ang_mom(shell_num))
1487 shell_ang_mom(:) = 0
1488
1489 IF (ionode) THEN
1490 IF (myprint > medium_print_level) THEN
1491 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading shell angular momenta...'
1492 END IF
1493 rc = trexio_read_basis_shell_ang_mom(f, shell_ang_mom)
1494 CALL trexio_error(rc)
1495 END IF
1496
1497 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 ALLOCATE (trexio_to_cp2k_ang_mom(nsgf))
1503 i = 0
1504 DO ishell = 1, shell_num
1505 l = shell_ang_mom(ishell)
1506 DO k = 1, 2*l + 1
1507 m = (-1)**k*floor(real(k, kind=dp)/2.0_dp)
1508 trexio_to_cp2k_ang_mom(i + l + 1 + m) = i + k
1509 END DO
1510 i = i + 2*l + 1
1511 END DO
1512 cpassert(i == nsgf)
1513
1514 ! check whether we want to read MOs
1515 IF (PRESENT(mo_set_trexio)) THEN
1516 IF (output_unit > 1) THEN
1517 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 IF (ionode) THEN
1523 rc = trexio_read_mo_num(f, mo_num)
1524 CALL trexio_error(rc)
1525
1526 rc = trexio_read_electron_up_num(f, electron_num(1))
1527 CALL trexio_error(rc)
1528
1529 rc = trexio_read_electron_dn_num(f, electron_num(2))
1530 CALL trexio_error(rc)
1531 END IF
1532
1533 ! broadcast information to all processors and allocate arrays
1534 CALL para_env%bcast(mo_num, para_env%source)
1535 CALL para_env%bcast(electron_num, para_env%source)
1536
1537 ! check that the number of MOs is the same
1538 CALL get_qs_env(qs_env, mos=mos, dft_control=dft_control)
1539 nspins = dft_control%nspins
1540 nmo_spin(:) = 0
1541 DO ispin = 1, nspins
1542 CALL get_mo_set(mos(ispin), nmo=nmo)
1543 nmo_spin(ispin) = nmo
1544 END DO
1545 cpassert(mo_num == sum(nmo_spin))
1546
1547 ALLOCATE (mo_coefficient(ao_num, mo_num))
1548 ALLOCATE (mo_energy(mo_num))
1549 ALLOCATE (mo_occupation(mo_num))
1550 ALLOCATE (mo_spin(mo_num))
1551
1552 mo_coefficient(:, :) = 0.0_dp
1553 mo_energy(:) = 0.0_dp
1554 mo_occupation(:) = 0.0_dp
1555 mo_spin(:) = 0
1556
1557 ! read the MOs info
1558 IF (ionode) THEN
1559 IF (myprint > medium_print_level) THEN
1560 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO coefficients...'
1561 END IF
1562 rc = trexio_read_mo_coefficient(f, mo_coefficient)
1563 CALL trexio_error(rc)
1564
1565 IF (myprint > medium_print_level) THEN
1566 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO energies...'
1567 END IF
1568 rc = trexio_read_mo_energy(f, mo_energy)
1569 CALL trexio_error(rc)
1570
1571 IF (myprint > medium_print_level) THEN
1572 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO occupations...'
1573 END IF
1574 rc = trexio_read_mo_occupation(f, mo_occupation)
1575 CALL trexio_error(rc)
1576
1577 IF (myprint > medium_print_level) THEN
1578 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO spins...'
1579 END IF
1580 rc = trexio_read_mo_spin(f, mo_spin)
1581 CALL trexio_error(rc)
1582 END IF
1583
1584 ! broadcast the data to all processors
1585 CALL para_env%bcast(mo_coefficient, para_env%source)
1586 CALL para_env%bcast(mo_energy, para_env%source)
1587 CALL para_env%bcast(mo_occupation, para_env%source)
1588 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 DO ispin = 1, nspins
1593 ! global MOs index
1594 imo = (ispin - 1)*nmo_spin(1)
1595 ! get number of MOs for this spin
1596 nmo = nmo_spin(ispin)
1597 ! allocate local temp array to read MOs
1598 ALLOCATE (mos_sgf(nsgf, nmo))
1599 mos_sgf(:, :) = 0.0_dp
1600
1601 ! we need to reorder the MOs according to CP2K convention
1602 DO i = 1, nsgf
1603 mos_sgf(i, :) = mo_coefficient(trexio_to_cp2k_ang_mom(i), imo + 1:imo + nmo)
1604 END DO
1605
1606 IF (nspins == 1) THEN
1607 maxocc = 2.0_dp
1608 nelectron = electron_num(1) + electron_num(2)
1609 ELSE
1610 maxocc = 1.0_dp
1611 nelectron = electron_num(ispin)
1612 END IF
1613 ! the right number of active electrons per spin channel is initialized further down
1614 CALL allocate_mo_set(mo_set_trexio(ispin), nsgf, nmo, nelectron, 0.0_dp, maxocc, 0.0_dp)
1615
1616 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff_ref)
1617 CALL init_mo_set(mo_set_trexio(ispin), fm_ref=mo_coeff_ref, name="TREXIO MOs")
1618
1619 CALL get_mo_set(mo_set_trexio(ispin), mo_coeff=mo_coeff_target)
1620 DO j = 1, nmo
1621 ! make sure I copy the right spin channel
1622 cpassert(mo_spin(j) == ispin - 1)
1623 mo_set_trexio(ispin)%eigenvalues(j) = mo_energy(imo + j)
1624 mo_set_trexio(ispin)%occupation_numbers(j) = mo_occupation(imo + j)
1625 DO i = 1, nsgf
1626 CALL cp_fm_set_element(mo_coeff_target, i, j, mos_sgf(i, j))
1627 END DO
1628 END DO
1629
1630 DEALLOCATE (mos_sgf)
1631 END DO
1632
1633 DEALLOCATE (mo_coefficient)
1634 DEALLOCATE (mo_energy)
1635 DEALLOCATE (mo_occupation)
1636 DEALLOCATE (mo_spin)
1637
1638 END IF ! if MOs should be read
1639
1640 ! check whether we want to read derivatives
1641 IF (PRESENT(energy_derivative)) THEN
1642 IF (output_unit > 1) THEN
1643 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 ALLOCATE (temp(nsgf, nsgf))
1651 temp(:, :) = 0.0_dp
1652
1653 ! check if file exists and open it
1654 IF (ionode) THEN
1655 IF (file_exists(filename_de)) THEN
1656 CALL open_file(file_name=filename_de, file_status="OLD", unit_number=unit_de)
1657 ELSE
1658 cpabort("Energy derivatives file "//trim(filename_de)//" not found")
1659 END IF
1660
1661 ! read the header and check everything is fine
1662 IF (myprint > medium_print_level) THEN
1663 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading header information...'
1664 END IF
1665 READ (unit_de, *) nrows, ncols
1666 IF (myprint > medium_print_level) THEN
1667 WRITE (output_unit, "((T2,A))") 'TREXIO| Check size of dEdP matrix...'
1668 END IF
1669 cpassert(nrows == nsgf)
1670 cpassert(ncols == nsgf)
1671
1672 ! read the data
1673 IF (myprint > medium_print_level) THEN
1674 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading dEdP matrix...'
1675 END IF
1676 ! Read the data matrix
1677 DO i = 1, nrows
1678 READ (unit_de, *) (temp(i, j), j=1, ncols)
1679 END DO
1680
1681 CALL close_file(unit_number=unit_de)
1682 END IF
1683
1684 ! send data to all processes
1685 CALL para_env%bcast(temp, para_env%source)
1686
1687 ! Reshuffle
1688 ALLOCATE (dedp(nsgf, nsgf))
1689 dedp(:, :) = 0.0_dp
1690
1691 ! Reorder rows and columns according to trexio_to_cp2k_ang_mom mapping
1692 DO j = 1, nsgf
1693 DO i = 1, nsgf
1694 ! either this
1695 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 DEALLOCATE (temp)
1702
1703 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1704 DO ispin = 1, nspins
1705 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 name='Energy Derivative', keep_sparsity=.false.)
1710 CALL dbcsr_set(energy_derivative(ispin)%matrix, 0.0_dp)
1711
1712 CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1713 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 row_offset=row_offset, col_offset=col_offset)
1717
1718 ! Copy data from array to block
1719 DO i = 1, row_size
1720 DO j = 1, col_size
1721 data_block(i, j) = dedp(row_offset + i - 1, col_offset + j - 1)
1722 END DO
1723 END DO
1724 END DO
1725 CALL dbcsr_iterator_stop(iter)
1726 END DO
1727
1728 DEALLOCATE (dedp)
1729 END IF ! finished reading energy derivatives
1730
1731 ! Clean up
1732 IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1733 IF (ALLOCATED(trexio_to_cp2k_ang_mom)) DEALLOCATE (trexio_to_cp2k_ang_mom)
1734
1735 ! Close the TREXIO file
1736 IF (ionode) THEN
1737 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Closing file named ', trim(filename)
1738 rc = trexio_close(f)
1739 CALL trexio_error(rc)
1740 END IF
1741
1742 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 END SUBROUTINE read_trexio
1754
1755#ifdef __TREXIO
1756! **************************************************************************************************
1757!> \brief Handles TREXIO errors
1758!> \param rc the TREXIO return code
1759! **************************************************************************************************
1760 SUBROUTINE trexio_error(rc)
1761 INTEGER(trexio_exit_code), INTENT(IN) :: rc
1762
1763 CHARACTER(LEN=128) :: err_msg
1764
1765 IF (rc /= trexio_success) THEN
1766 CALL trexio_string_of_error(rc, err_msg)
1767 cpabort('TREXIO Error: '//trim(err_msg))
1768 END IF
1769
1770 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 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 natoms = SIZE(particle_set)
1789 e_nn = 0.0_dp
1790 DO i = 1, natoms
1791 CALL get_atomic_kind(particle_set(i)%atomic_kind, kind_number=ikind)
1792 CALL get_qs_kind(kind_set(ikind), zeff=zeff_i)
1793 DO j = i + 1, natoms
1794 r_ij = norm2(particle_set(i)%r - particle_set(j)%r)
1795
1796 CALL get_atomic_kind(particle_set(j)%atomic_kind, kind_number=jkind)
1797 CALL get_qs_kind(kind_set(jkind), zeff=zeff_j)
1798
1799 e_nn = e_nn + zeff_i*zeff_j/r_ij
1800 END DO
1801 END DO
1802
1803 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 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 IF (l >= 0) THEN
1817 norm = sqrt(2**(2*l + 3)*fac(l + 1)*(2*expnt)**(l + 1.5)/(fac(2*l + 2)*sqrt(pi)))
1818 ELSE
1819 cpabort("The angular momentum should be >= 0!")
1820 END IF
1821
1822 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 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 INTEGER, DIMENSION(:), POINTER :: nshell
1842 INTEGER, DIMENSION(:, :), POINTER :: l
1843 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1844
1845 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1846
1847 mos_cgf(:, :) = 0.0_dp
1848 nmo = SIZE(mos_sgf, 2)
1849
1850 ! Transform spherical MOs to Cartesian MOs
1851 icgf = 1
1852 isgf = 1
1853 DO iatom = 1, SIZE(particle_set)
1854 NULLIFY (orb_basis_set)
1855 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1856 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1857
1858 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 l=l)
1863 DO iset = 1, nset
1864 DO ishell = 1, nshell(iset)
1865 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 mos_cgf(icgf, 1), ncgf)
1870 icgf = icgf + nco(lshell)
1871 isgf = isgf + nso(lshell)
1872 END DO
1873 END DO
1874 ELSE
1875 ! assume atom without basis set
1876 cpabort("Unknown basis set type")
1877 END IF
1878 END DO ! iatom
1879
1880 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 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 INTEGER, DIMENSION(:), POINTER :: nshell
1900 INTEGER, DIMENSION(:, :), POINTER :: l
1901 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1902
1903 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1904
1905 mos_sgf(:, :) = 0.0_dp
1906 nmo = SIZE(mos_cgf, 2)
1907
1908 ! Transform Cartesian MOs to spherical MOs
1909 icgf = 1
1910 isgf = 1
1911 DO iatom = 1, SIZE(particle_set)
1912 NULLIFY (orb_basis_set)
1913 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1914 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1915
1916 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 l=l)
1921 DO iset = 1, nset
1922 DO ishell = 1, nshell(iset)
1923 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 mos_sgf(isgf, 1), nsgf)
1928 icgf = icgf + nco(lshell)
1929 isgf = isgf + nso(lshell)
1930 END DO
1931 END DO
1932 ELSE
1933 ! assume atom without basis set
1934 cpabort("Unknown basis set type")
1935 END IF
1936 END DO ! iatom
1937
1938 END SUBROUTINE cartesian_to_spherical_mo
1939#endif
1940
1941END MODULE trexio_utils
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:225
cell_types::pbc
Definition cell_types.F:104
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
external_potential_types::get_potential
Definition external_potential_types.F:278
ai_onecenter
Definition ai_onecenter.F:28
ai_onecenter::sg_overlap
subroutine, public sg_overlap(smat, l, pa, pb)
...
Definition ai_onecenter.F:65
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::real_to_scaled
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition cell_types.F:595
cell_types::pbc_stable
real(kind=dp) function, dimension(3), public pbc_stable(r, cell)
Apply a stable periodic-image convention for k-point Bloch gauges.
Definition cell_types.F:422
cp2k_info
some minimal info about CP2K, including its version and license
Definition cp2k_info.F:22
cp2k_info::cp2k_version
character(len= *), parameter, public cp2k_version
Definition cp2k_info.F:49
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_matrix_type
character function, public dbcsr_get_matrix_type(matrix)
...
Definition cp_dbcsr_api.F:861
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1050
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset, transposed)
...
Definition cp_dbcsr_api.F:971
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1012
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:295
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:504
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_to_fm_submat_general
subroutine, public cp_fm_to_fm_submat_general(source, destination, nrows, ncols, s_firstrow, s_firstcol, d_firstrow, d_firstcol, global_context)
General copy of a submatrix of fm matrix to a submatrix of another fm matrix. The two matrices can ha...
Definition cp_fm_types.F:1986
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:925
cp_fm_types::cp_fm_set_element
subroutine, public cp_fm_set_element(matrix, irow_global, icol_global, alpha)
sets an element of a matrix
Definition cp_fm_types.F:684
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mo_set
subroutine, public kpoint_initialize_mo_set(kpoint)
...
Definition kpoint_methods.F:965
kpoint_methods::kpoint_init_cell_index
subroutine, public kpoint_init_cell_index(kpoint, sab_nl, para_env, nimages)
Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
Definition kpoint_methods.F:1005
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:812
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:123
kpoint_methods::kpoint_env_initialize
subroutine, public kpoint_env_initialize(kpoint, para_env, blacs_env, with_aux_fit)
Initialize the kpoint environment.
Definition kpoint_methods.F:624
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_env
subroutine, public get_kpoint_env(kpoint_env, nkpoint, wkp, xkp, is_local, mos)
Get information from a single kpoint environment.
Definition kpoint_types.F:1105
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
kpoint_types::kpoint_release
subroutine, public kpoint_release(kpoint)
Release a kpoint environment, deallocate all data.
Definition kpoint_types.F:288
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:237
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
mathconstants::fac
real(kind=dp), dimension(0:maxfac), parameter, public fac
Definition mathconstants.F:37
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::symmetrize_matrix
subroutine, public symmetrize_matrix(a, option)
Symmetrize the matrix a.
Definition mathlib.F:1206
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:486
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:979
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:247
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_scf_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::do_general_diag_kp
subroutine, public do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env, probe)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:446
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_wannier90
Interface to Wannier90 code.
Definition qs_wannier90.F:14
qs_wannier90::prepare_wannier90_scf_mos
subroutine, public prepare_wannier90_scf_mos(kpoint, qs_kpoint, matrix_s, matrix_ks, cell_to_index, sab_nl, para_env, success, reason, aligned_degenerate_blocks, aligned_degenerate_max_size, aligned_degenerate_min_svalue)
Reconstruct a full Wannier90 k-point MO set from the SCF k-point MOs.
Definition qs_wannier90.F:953
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
trexio_utils
The module to read/write TREX IO files for interfacing CP2K with other programs.
Definition trexio_utils.F:16
trexio_utils::write_trexio
subroutine, public write_trexio(qs_env, trexio_section, energy_derivative)
Write a trexio file.
Definition trexio_utils.F:136
trexio_utils::read_trexio
subroutine, public read_trexio(qs_env, trexio_filename, mo_set_trexio, energy_derivative)
Read a trexio file.
Definition trexio_utils.F:1334
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
external_potential_types::sgp_potential_type
Definition external_potential_types.F:174
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_p_type
Definition kpoint_types.F:97
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
particle_types::particle_type
Definition particle_types.F:35
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:185
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:126