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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
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 :: pbc1, which uses
192 ! s = s - perd * ANINT(s)
193 ! Hence the effective per-atom gauge is agauge(:,i) = -ANINT(scoord(:,i)), i.e.
194 ! Fortran's round-half-away-from-zero ANINT (so e.g. scoord=+1/2 wraps to -1/2 and
195 ! scoord=-1/2 wraps to +1/2). Note that the agauge in kpoint_methods.F ::
196 ! kpoint_initialize is the SYMMETRY-DETECTION gauge (with a -eps_geo offset) and is
197 ! NOT the one the matrix builder uses; we must mirror pbc1 here. Since nucleus_coord
198 ! is written as the raw particle_set(i)%r, we rephase each atom's MO block by
199 ! exp(-i 2*pi * k * agauge_i) so the (coord, MO) pair is self-consistent in the
200 ! standard Bloch convention used by TREXIO consumers.
201 INTEGER, DIMENSION(:, :), ALLOCATABLE :: agauge
202 REAL(kind=dp) :: scoord(3), kdotg, cval, sval, re_old, im_old
203 INTEGER, DIMENSION(:), POINTER :: nshell, npgf
204 INTEGER, DIMENSION(:, :), POINTER :: l_shell_set
205 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: charge, shell_factor, exponents, coefficients, &
206 prim_factor, ao_normalization, mo_energy, &
207 mo_occupation, sgcc, ecp_coefficients, &
208 sgf_coefficients
209 REAL(kind=dp), DIMENSION(:), POINTER :: wkp, norm_cgf
210 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: coord, mo_coefficient, mo_coefficient_im, &
211 mos_sgf, dedp, sloc
212 REAL(kind=dp), DIMENSION(:, :), POINTER :: zetas, data_block, xkp
213 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc
214
215 CALL timeset(routinen, handle)
216
217 NULLIFY (cell, logger, dft_control, basis_set, kpoints, trexio_kpoints, particle_set, &
218 energy, kind_set)
219 NULLIFY (sgp_potential, mos, mos_kp, kp_env, para_env, para_env_inter_kp, blacs_env)
220 NULLIFY (fm_struct, nshell, npgf, l_shell_set, wkp, norm_cgf, zetas, data_block, gcc)
221
222 logger => cp_get_default_logger()
223 output_unit = cp_logger_get_default_io_unit(logger)
224
225 cpassert(ASSOCIATED(qs_env))
226
227 ! get filename
228 CALL section_vals_val_get(trexio_section, "FILENAME", c_val=filename, explicit=explicit)
229 IF (.NOT. explicit) THEN
230 filename = trim(logger%iter_info%project_name)//'-TREXIO.h5'
231 ELSE
232 filename = trim(filename)//'.h5'
233 END IF
234
235 CALL get_qs_env(qs_env, para_env=para_env)
236 ionode = para_env%is_source()
237 CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints)
238 trexio_kpoints => kpoints
239 trexio_kpoints_created = .false.
240 CALL prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints, &
241 trexio_kpoints, trexio_kpoints_created)
242
243 ! inquire whether a file with the same name already exists, if yes, delete it
244 IF (ionode) THEN
245 IF (file_exists(filename)) THEN
246 CALL open_file(filename, unit_number=unit_trexio)
247 CALL close_file(unit_number=unit_trexio, file_status="DELETE")
248 END IF
249
250 !========================================================================================!
251 ! Open the TREXIO file
252 !========================================================================================!
253 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing trexio file ', trim(filename)
254 f = trexio_open(filename, 'w', trexio_hdf5, rc)
255 CALL trexio_error(rc)
256
257 !========================================================================================!
258 ! Metadata group
259 !========================================================================================!
260 rc = trexio_write_metadata_code_num(f, 1)
261 CALL trexio_error(rc)
262
263 rc = trexio_write_metadata_code(f, cp2k_version, len_trim(cp2k_version) + 1)
264 CALL trexio_error(rc)
265
266 !========================================================================================!
267 ! Nucleus group
268 !========================================================================================!
269 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
270
271 rc = trexio_write_nucleus_num(f, natoms)
272 CALL trexio_error(rc)
273
274 ALLOCATE (coord(3, natoms))
275 ALLOCATE (label(natoms))
276 ALLOCATE (charge(natoms))
277 DO iatom = 1, natoms
278 ! store the coordinates
279 coord(:, iatom) = particle_set(iatom)%r(1:3)
280 ! figure out the element symbol and to which kind_set entry this atomic_kind corresponds to
281 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
282 ! store the element symbol
283 label(iatom) = element_symbol
284 ! get and store the effective nuclear charge of this kind_type (ikind)
285 CALL get_qs_kind(kind_set(ikind), zeff=zeff)
286 charge(iatom) = zeff
287 END DO
288
289 rc = trexio_write_nucleus_coord(f, coord)
290 CALL trexio_error(rc)
291 DEALLOCATE (coord)
292
293 rc = trexio_write_nucleus_charge(f, charge)
294 CALL trexio_error(rc)
295 DEALLOCATE (charge)
296
297 rc = trexio_write_nucleus_label(f, label, 3)
298 CALL trexio_error(rc)
299 DEALLOCATE (label)
300
301 ! nuclear repulsion energy well-defined for molecules only
302 IF (sum(cell%perd) == 0) THEN
303 CALL nuclear_repulsion_energy(particle_set, kind_set, e_nn)
304 rc = trexio_write_nucleus_repulsion(f, e_nn)
305 CALL trexio_error(rc)
306 END IF
307
308 !========================================================================================!
309 ! Cell group
310 !========================================================================================!
311 rc = trexio_write_cell_a(f, cell%hmat(:, 1))
312 CALL trexio_error(rc)
313
314 rc = trexio_write_cell_b(f, cell%hmat(:, 2))
315 CALL trexio_error(rc)
316
317 rc = trexio_write_cell_c(f, cell%hmat(:, 3))
318 CALL trexio_error(rc)
319
320 rc = trexio_write_cell_g_a(f, cell%h_inv(:, 1))
321 CALL trexio_error(rc)
322
323 rc = trexio_write_cell_g_b(f, cell%h_inv(:, 2))
324 CALL trexio_error(rc)
325
326 rc = trexio_write_cell_g_c(f, cell%h_inv(:, 3))
327 CALL trexio_error(rc)
328
329 rc = trexio_write_cell_two_pi(f, 0)
330 CALL trexio_error(rc)
331
332 !========================================================================================!
333 ! PBC group
334 !========================================================================================!
335 periodic = 0
336 IF (sum(cell%perd) /= 0) periodic = 1
337 rc = trexio_write_pbc_periodic(f, periodic)
338 CALL trexio_error(rc)
339
340 IF (do_kpoints) THEN
341 CALL get_kpoint_info(trexio_kpoints, nkp=nkp, xkp=xkp, wkp=wkp)
342
343 rc = trexio_write_pbc_k_point_num(f, nkp)
344 CALL trexio_error(rc)
345
346 rc = trexio_write_pbc_k_point(f, xkp)
347 CALL trexio_error(rc)
348
349 rc = trexio_write_pbc_k_point_weight(f, wkp)
350 CALL trexio_error(rc)
351 END IF
352
353 !========================================================================================!
354 ! Electron group
355 !========================================================================================!
356 CALL get_qs_env(qs_env, dft_control=dft_control, nelectron_total=nel_tot)
357
358 rc = trexio_write_electron_num(f, nel_tot)
359 CALL trexio_error(rc)
360
361 nspins = dft_control%nspins
362 IF (nspins == 1) THEN
363 ! it is a spin-restricted calculation and we need to split the electrons manually,
364 ! because in CP2K they are all otherwise weirdly stored in nelectron_spin(1)
365 nel_spin(1) = nel_tot/2
366 nel_spin(2) = nel_tot/2
367 ELSE
368 ! for UKS/ROKS, the two spin channels are populated correctly and according to
369 ! the multiplicity
370 CALL get_qs_env(qs_env, nelectron_spin=nel_spin)
371 END IF
372 rc = trexio_write_electron_up_num(f, nel_spin(1))
373 CALL trexio_error(rc)
374 rc = trexio_write_electron_dn_num(f, nel_spin(2))
375 CALL trexio_error(rc)
376
377 !========================================================================================!
378 ! State group
379 !========================================================================================!
380 CALL get_qs_env(qs_env, energy=energy)
381
382 rc = trexio_write_state_num(f, 1)
383 CALL trexio_error(rc)
384
385 rc = trexio_write_state_id(f, 1)
386 CALL trexio_error(rc)
387
388 ! rc = trexio_write_state_energy(f, energy%total)
389 CALL trexio_error(rc)
390
391 END IF ! ionode
392
393 !========================================================================================!
394 ! Basis group
395 !========================================================================================!
396 CALL get_qs_env(qs_env, qs_kind_set=kind_set, natom=natoms, particle_set=particle_set)
397 CALL get_qs_kind_set(kind_set, nshell=shell_num, npgf_seg=prim_num)
398
399 CALL section_vals_val_get(trexio_section, "CARTESIAN", l_val=save_cartesian)
400
401 IF (ionode) THEN
402 rc = trexio_write_basis_type(f, 'Gaussian', len_trim('Gaussian') + 1)
403 CALL trexio_error(rc)
404
405 rc = trexio_write_basis_shell_num(f, shell_num)
406 CALL trexio_error(rc)
407
408 rc = trexio_write_basis_prim_num(f, prim_num)
409 CALL trexio_error(rc)
410 END IF ! ionode
411
412 ! one-to-one mapping between shells and ...
413 ALLOCATE (nucleus_index(shell_num)) ! ...atomic indices
414 ALLOCATE (shell_ang_mom(shell_num)) ! ...angular momenta
415 ALLOCATE (shell_index(prim_num)) ! ...indices of primitive functions
416 ALLOCATE (exponents(prim_num)) ! ...primitive exponents
417 ALLOCATE (coefficients(prim_num)) ! ...contraction coefficients
418 ALLOCATE (prim_factor(prim_num)) ! ...primitive normalization factors
419
420 ! needed in AO group
421 IF (.NOT. save_cartesian) THEN
422 ALLOCATE (sgf_coefficients(prim_num)) ! ...contraction coefficients
423 END IF
424
425 ishell = 0 ! global shell index
426 ipgf = 0 ! global primitives index
427 DO iatom = 1, natoms
428 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
429 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
430 ! get the primary (orbital) basis set associated to this qs_kind
431 CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB")
432 ! get the info from the basis set
433 CALL get_gto_basis_set(basis_set, &
434 nset=nset, &
435 nshell=nshell, &
436 npgf=npgf, &
437 zet=zetas, &
438 gcc=gcc, &
439 l=l_shell_set)
440
441 DO iset = 1, nset
442 DO ishell_loc = 1, nshell(iset)
443 ishell = ishell + 1
444
445 ! nucleus_index array
446 nucleus_index(ishell) = iatom
447
448 ! shell_ang_mom array
449 l = l_shell_set(ishell_loc, iset)
450 shell_ang_mom(ishell) = l
451
452 ! shell_index array
453 shell_index(ipgf + 1:ipgf + npgf(iset)) = ishell
454
455 ! exponents array
456 exponents(ipgf + 1:ipgf + npgf(iset)) = zetas(1:npgf(iset), iset)
457
458 ! compute on the fly the normalization factor as in normalise_gcc_orb
459 ! and recover the original contraction coefficients to store them separately
460 expzet = 0.25_dp*real(2*l + 3, dp)
461 prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp
462 DO i = 1, npgf(iset)
463 gcca = gcc(i, ishell_loc, iset)
464 zeta = zetas(i, iset)
465 prim_cart_fac = prefac*zeta**expzet
466
467 ! contraction coefficients array
468 coefficients(ipgf + i) = gcca/prim_cart_fac
469
470 IF (save_cartesian) THEN
471 ! primitives normalization factors array
472 prim_factor(ipgf + i) = prim_cart_fac
473 ELSE
474 ! for spherical harmonics we have a different factor
475 prim_factor(ipgf + i) = sgf_norm(l, exponents(ipgf + i))
476 ! we need these later in the AO group
477 sgf_coefficients(ipgf + i) = coefficients(ipgf + i)*prim_factor(ipgf + i)
478 END IF
479
480 END DO
481
482 ipgf = ipgf + npgf(iset)
483 END DO
484 END DO
485 END DO
486 ! just a failsafe check
487 cpassert(ishell == shell_num)
488 cpassert(ipgf == prim_num)
489
490 IF (ionode) THEN
491 rc = trexio_write_basis_nucleus_index(f, nucleus_index)
492 CALL trexio_error(rc)
493
494 rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
495 CALL trexio_error(rc)
496
497 ! Normalization factors are shoved in the AO group
498 ALLOCATE (shell_factor(shell_num)) ! 1-to-1 map bw shells and normalization factors
499 shell_factor(:) = 1.0_dp
500 rc = trexio_write_basis_shell_factor(f, shell_factor)
501 CALL trexio_error(rc)
502 DEALLOCATE (shell_factor)
503
504 ! This is always 0 for Gaussian basis sets
505 ALLOCATE (r_power(shell_num)) ! 1-to-1 map bw shells radial function powers
506 r_power(:) = 0
507 rc = trexio_write_basis_r_power(f, r_power)
508 CALL trexio_error(rc)
509 DEALLOCATE (r_power)
510
511 rc = trexio_write_basis_shell_index(f, shell_index)
512 CALL trexio_error(rc)
513
514 rc = trexio_write_basis_exponent(f, exponents)
515 CALL trexio_error(rc)
516
517 rc = trexio_write_basis_coefficient(f, coefficients)
518 CALL trexio_error(rc)
519
520 ! Normalization factors are shoved in the AO group
521 rc = trexio_write_basis_prim_factor(f, prim_factor)
522 CALL trexio_error(rc)
523 END IF
524
525 DEALLOCATE (nucleus_index)
526 DEALLOCATE (shell_index)
527 DEALLOCATE (exponents)
528 DEALLOCATE (coefficients)
529 DEALLOCATE (prim_factor)
530 ! shell_ang_mom is needed in the MO group, so will be deallocated there
531
532 !========================================================================================!
533 ! ECP group
534 !========================================================================================!
535 IF (ionode) THEN
536 CALL get_qs_kind_set(kind_set, sgp_potential_present=sgp_potential_present)
537
538 ! figure out whether we actually have ECP potentials
539 ecp_num = 0
540 IF (sgp_potential_present) THEN
541 DO iatom = 1, natoms
542 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
543 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
544 ! get the the sgp_potential associated to this qs_kind
545 CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential)
546
547 ! get the info on the potential
548 IF (ASSOCIATED(sgp_potential)) THEN
549 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
550 IF (ecp_local) THEN
551 ! get number of local terms
552 CALL get_potential(potential=sgp_potential, nloc=nloc)
553 ecp_num = ecp_num + nloc
554 END IF
555 IF (ecp_semi_local) THEN
556 ! get number of semilocal terms
557 CALL get_potential(potential=sgp_potential, npot=npot)
558 ecp_num = ecp_num + sum(npot)
559 END IF
560 END IF
561 END DO
562 END IF
563
564 ! if we have ECP potentials, populate the ECP group
565 IF (ecp_num > 0) THEN
566 ALLOCATE (z_core(natoms))
567 ALLOCATE (max_ang_mom_plus_1(natoms))
568 max_ang_mom_plus_1(:) = 0
569
570 ALLOCATE (ang_mom(ecp_num))
571 ALLOCATE (nucleus_index(ecp_num))
572 ALLOCATE (exponents(ecp_num))
573 ALLOCATE (ecp_coefficients(ecp_num))
574 ALLOCATE (powers(ecp_num))
575
576 iecp = 0
577 DO iatom = 1, natoms
578 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
579 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind, z=z)
580 ! get the the sgp_potential associated to this qs_kind
581 CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential, zeff=zeff)
582
583 ! number of core electrons removed by the ECP
584 z_core(iatom) = z - int(zeff)
585
586 ! get the info on the potential
587 IF (ASSOCIATED(sgp_potential)) THEN
588 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local)
589
590 ! deal with the local part
591 IF (ecp_local) THEN
592 CALL get_potential(potential=sgp_potential, nloc=nloc, sl_lmax=sl_lmax)
593 ang_mom(iecp + 1:iecp + nloc) = sl_lmax + 1
594 nucleus_index(iecp + 1:iecp + nloc) = iatom
595 exponents(iecp + 1:iecp + nloc) = sgp_potential%bloc(1:nloc)
596 ecp_coefficients(iecp + 1:iecp + nloc) = sgp_potential%aloc(1:nloc)
597 powers(iecp + 1:iecp + nloc) = sgp_potential%nrloc(1:nloc) - 2
598 iecp = iecp + nloc
599 END IF
600
601 ! deal with the semilocal part
602 IF (ecp_semi_local) THEN
603 CALL get_potential(potential=sgp_potential, npot=npot, sl_lmax=sl_lmax)
604 max_ang_mom_plus_1(iatom) = sl_lmax + 1
605
606 DO sl_l = 0, sl_lmax
607 nsemiloc = npot(sl_l)
608 ang_mom(iecp + 1:iecp + nsemiloc) = sl_l
609 nucleus_index(iecp + 1:iecp + nsemiloc) = iatom
610 exponents(iecp + 1:iecp + nsemiloc) = sgp_potential%bpot(1:nsemiloc, sl_l)
611 ecp_coefficients(iecp + 1:iecp + nsemiloc) = sgp_potential%apot(1:nsemiloc, sl_l)
612 powers(iecp + 1:iecp + nsemiloc) = sgp_potential%nrpot(1:nsemiloc, sl_l) - 2
613 iecp = iecp + nsemiloc
614 END DO
615 END IF
616 END IF
617 END DO
618
619 ! fail-safe check
620 cpassert(iecp == ecp_num)
621
622 rc = trexio_write_ecp_num(f, ecp_num)
623 CALL trexio_error(rc)
624
625 rc = trexio_write_ecp_z_core(f, z_core)
626 CALL trexio_error(rc)
627 DEALLOCATE (z_core)
628
629 rc = trexio_write_ecp_max_ang_mom_plus_1(f, max_ang_mom_plus_1)
630 CALL trexio_error(rc)
631 DEALLOCATE (max_ang_mom_plus_1)
632
633 rc = trexio_write_ecp_ang_mom(f, ang_mom)
634 CALL trexio_error(rc)
635 DEALLOCATE (ang_mom)
636
637 rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
638 CALL trexio_error(rc)
639 DEALLOCATE (nucleus_index)
640
641 rc = trexio_write_ecp_exponent(f, exponents)
642 CALL trexio_error(rc)
643 DEALLOCATE (exponents)
644
645 rc = trexio_write_ecp_coefficient(f, ecp_coefficients)
646 CALL trexio_error(rc)
647 DEALLOCATE (ecp_coefficients)
648
649 rc = trexio_write_ecp_power(f, powers)
650 CALL trexio_error(rc)
651 DEALLOCATE (powers)
652 END IF
653
654 END IF ! ionode
655
656 !========================================================================================!
657 ! Grid group
658 !========================================================================================!
659 ! TODO
660
661 !========================================================================================!
662 ! AO group
663 !========================================================================================!
664 CALL get_qs_env(qs_env, qs_kind_set=kind_set)
665 CALL get_qs_kind_set(kind_set, ncgf=ncgf, nsgf=nsgf)
666
667 IF (save_cartesian) THEN
668 ao_num = ncgf
669 ELSE
670 ao_num = nsgf
671 END IF
672
673 IF (ionode) THEN
674 IF (save_cartesian) THEN
675 rc = trexio_write_ao_cartesian(f, 1)
676 ELSE
677 rc = trexio_write_ao_cartesian(f, 0)
678 END IF
679 CALL trexio_error(rc)
680
681 rc = trexio_write_ao_num(f, ao_num)
682 CALL trexio_error(rc)
683 END IF
684
685 ! one-to-one mapping between AOs and ...
686 ALLOCATE (ao_shell(ao_num)) ! ..shells
687 ALLOCATE (ao_normalization(ao_num)) ! ..normalization factors
688 ALLOCATE (ao_to_atom(ao_num)) ! ..parent atom (needed for the k-point gauge fix)
689
690 IF (.NOT. save_cartesian) THEN
691 ! AO order map from CP2K to TREXIO convention
692 ! from m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
693 ! to m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
694 ALLOCATE (cp2k_to_trexio_ang_mom(ao_num))
695 i = 0
696 DO ishell = 1, shell_num
697 l = shell_ang_mom(ishell)
698 DO k = 1, 2*l + 1
699 m = (-1)**k*floor(real(k, kind=dp)/2.0_dp)
700 cp2k_to_trexio_ang_mom(i + k) = i + l + 1 + m
701 END DO
702 i = i + 2*l + 1
703 END DO
704 cpassert(i == ao_num)
705 END IF
706
707 ! we need to be consistent with the basis group on the shell indices
708 ishell = 0 ! global shell index
709 iao = 0 ! global AO index
710 ipgf = 0 ! global primitives index
711 DO iatom = 1, natoms
712 ! get the qs_kind (index position in kind_set) for this atom (atomic_kind)
713 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
714 ! get the primary (orbital) basis set associated to this qs_kind
715 CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB")
716 ! get the info from the basis set
717 CALL get_gto_basis_set(basis_set, &
718 nset=nset, &
719 nshell=nshell, &
720 norm_cgf=norm_cgf, &
721 ncgf=ncgf_atom, &
722 npgf=npgf, &
723 zet=zetas, &
724 l=l_shell_set)
725
726 icgf_atom = 0
727 DO iset = 1, nset
728 DO ishell_loc = 1, nshell(iset)
729 ! global shell index
730 ishell = ishell + 1
731 ! angular momentum l of this shell
732 l = l_shell_set(ishell_loc, iset)
733
734 ! number of AOs in this shell
735 IF (save_cartesian) THEN
736 nao_shell = nco(l)
737 ELSE
738 nao_shell = nso(l)
739 END IF
740
741 ! one-to-one mapping between AOs and shells
742 ao_shell(iao + 1:iao + nao_shell) = ishell
743
744 ! one-to-one mapping between AOs and parent atoms
745 ao_to_atom(iao + 1:iao + nao_shell) = iatom
746
747 ! one-to-one mapping between AOs and normalization factors
748 IF (save_cartesian) THEN
749 ao_normalization(iao + 1:iao + nao_shell) = norm_cgf(icgf_atom + 1:icgf_atom + nao_shell)
750 ELSE
751 ! for each shell, compute the overlap between spherical primitives
752 ALLOCATE (sloc(npgf(iset), npgf(iset)))
753 ALLOCATE (sgcc(npgf(iset)))
754 CALL sg_overlap(sloc, l, zetas(1:npgf(iset), iset), zetas(1:npgf(iset), iset))
755
756 ! and compute the normalizaztion factor for contracted spherical GTOs
757 sgcc(:) = matmul(sloc, sgf_coefficients(ipgf + 1:ipgf + npgf(iset)))
758 nsgto = 1.0_dp/sqrt(dot_product(sgf_coefficients(ipgf + 1:ipgf + npgf(iset)), sgcc))
759
760 DEALLOCATE (sloc)
761 DEALLOCATE (sgcc)
762
763 ! TREXIO employs solid harmonics and not spherical harmonics like cp2k
764 ! so we need the opposite of Racah normalization, multiplied by the Nsgto
765 ! just computed above
766 ao_normalization(iao + 1:iao + nao_shell) = nsgto*sqrt((2*l + 1)/(4*pi))
767 END IF
768
769 ipgf = ipgf + npgf(iset)
770 iao = iao + nao_shell
771 icgf_atom = icgf_atom + nco(l)
772 END DO
773 END DO
774 ! just a failsafe check
775 cpassert(icgf_atom == ncgf_atom)
776 END DO
777
778 IF (ionode) THEN
779 rc = trexio_write_ao_shell(f, ao_shell)
780 CALL trexio_error(rc)
781
782 rc = trexio_write_ao_normalization(f, ao_normalization)
783 CALL trexio_error(rc)
784 END IF
785
786 DEALLOCATE (ao_shell)
787 DEALLOCATE (ao_normalization)
788 IF (ALLOCATED(sgf_coefficients)) DEALLOCATE (sgf_coefficients)
789
790 !========================================================================================!
791 ! MO group
792 !========================================================================================!
793 CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=kpoints, dft_control=dft_control, &
794 particle_set=particle_set, qs_kind_set=kind_set, blacs_env=blacs_env, &
795 cell=cell)
796 nspins = dft_control%nspins
797 CALL get_qs_kind_set(kind_set, nsgf=nsgf, ncgf=ncgf)
798 nmo_spin = 0
799
800 ! figure out that total number of MOs
801 mo_num = 0
802 IF (do_kpoints) THEN
803 CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, use_real_wfn=use_real_wfn)
804 CALL get_kpoint_env(kp_env(1)%kpoint_env, mos=mos_kp)
805 DO ispin = 1, nspins
806 CALL get_mo_set(mos_kp(1, ispin), nmo=nmo)
807 nmo_spin(ispin) = nmo
808 END DO
809 mo_num = nkp*sum(nmo_spin)
810
811 ! we create a distributed fm matrix to gather the MOs from everywhere (in sph basis)
812 CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
813 nrow_global=nsgf, ncol_global=mo_num)
814 CALL cp_fm_create(fm_mo_coeff, fm_struct)
815 CALL cp_fm_set_all(fm_mo_coeff, 0.0_dp)
816 IF (.NOT. use_real_wfn) THEN
817 CALL cp_fm_create(fm_mo_coeff_im, fm_struct)
818 CALL cp_fm_set_all(fm_mo_coeff_im, 0.0_dp)
819 END IF
820 CALL cp_fm_struct_release(fm_struct)
821 ELSE
822 CALL get_qs_env(qs_env, mos=mos)
823 DO ispin = 1, nspins
824 CALL get_mo_set(mos(ispin), nmo=nmo)
825 nmo_spin(ispin) = nmo
826 END DO
827 mo_num = sum(nmo_spin)
828 END IF
829
830 ! allocate all the arrays
831 ALLOCATE (mo_coefficient(ao_num, mo_num))
832 mo_coefficient(:, :) = 0.0_dp
833 ALLOCATE (mo_energy(mo_num))
834 mo_energy(:) = 0.0_dp
835 ALLOCATE (mo_occupation(mo_num))
836 mo_occupation(:) = 0.0_dp
837 ALLOCATE (mo_spin(mo_num))
838 mo_spin(:) = 0
839 ! extra arrays for kpoints
840 IF (do_kpoints) THEN
841 ALLOCATE (mo_coefficient_im(ao_num, mo_num))
842 mo_coefficient_im(:, :) = 0.0_dp
843 ALLOCATE (mo_kpoint(mo_num))
844 mo_kpoint(:) = 0
845 END IF
846
847 ! in case of kpoints, we do this in 2 steps:
848 ! 1. we gather the MOs of each kpt and pipe them into a single large distributed fm matrix;
849 ! 2. we possibly transform the MOs of each kpt to Cartesian AOs and write them in the single large local array;
850 IF (do_kpoints) THEN
851 CALL get_kpoint_info(trexio_kpoints, kp_env=kp_env, nkp=nkp, kp_range=kp_range)
852
853 DO ispin = 1, nspins
854 DO ikp = 1, nkp
855 nmo = nmo_spin(ispin)
856 ! global index to store the MOs
857 imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
858
859 ! do I have this kpoint on this rank?
860 IF (ikp >= kp_range(1) .AND. ikp <= kp_range(2)) THEN
861 ikp_loc = ikp - kp_range(1) + 1
862 ! get the mo set for this kpoint
863 CALL get_kpoint_env(kp_env(ikp_loc)%kpoint_env, mos=mos_kp)
864
865 ! if MOs are stored with dbcsr, copy them to fm
866 IF (mos_kp(1, ispin)%use_mo_coeff_b) THEN
867 CALL copy_dbcsr_to_fm(mos_kp(1, ispin)%mo_coeff_b, mos_kp(1, ispin)%mo_coeff)
868 END IF
869 ! copy real part of MO coefficients to large distributed fm matrix
870 CALL cp_fm_to_fm_submat_general(mos_kp(1, ispin)%mo_coeff, fm_mo_coeff, &
871 nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
872
873 ! copy MO energies to local arrays
874 mo_energy(imo + 1:imo + nmo) = mos_kp(1, ispin)%eigenvalues(1:nmo)
875
876 ! copy MO occupations to local arrays
877 mo_occupation(imo + 1:imo + nmo) = mos_kp(1, ispin)%occupation_numbers(1:nmo)
878
879 ! same for the imaginary part of MO coefficients
880 IF (.NOT. use_real_wfn) THEN
881 IF (mos_kp(2, ispin)%use_mo_coeff_b) THEN
882 CALL copy_dbcsr_to_fm(mos_kp(2, ispin)%mo_coeff_b, mos_kp(2, ispin)%mo_coeff)
883 END IF
884 CALL cp_fm_to_fm_submat_general(mos_kp(2, ispin)%mo_coeff, fm_mo_coeff_im, &
885 nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
886 END IF
887 ELSE
888 ! call with a dummy fm for receiving the data
889 CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff, &
890 nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
891 IF (.NOT. use_real_wfn) THEN
892 CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff_im, &
893 nsgf, nmo, 1, 1, 1, imo + 1, blacs_env)
894 END IF
895 END IF
896 END DO
897 END DO
898 END IF
899
900 ! reduce MO energies and occupations to the master node
901 IF (do_kpoints) THEN
902 CALL get_kpoint_info(trexio_kpoints, para_env_inter_kp=para_env_inter_kp)
903 CALL para_env_inter_kp%sum(mo_energy)
904 CALL para_env_inter_kp%sum(mo_occupation)
905 END IF
906
907 ! Bloch-gauge correction (k-points, complex wfn only):
908 ! Build per-atom agauge matching kpoint_methods.F :: kpoint_initialize. The MO
909 ! coefficients gathered above are referenced to atoms wrapped into [-1/2, 1/2),
910 ! while nucleus_coord was written using the raw particle_set(i)%r. We compensate
911 ! by multiplying each AO column block by exp(-i 2*pi * k * agauge_i) per k-point.
912 IF (do_kpoints .AND. .NOT. use_real_wfn) THEN
913 CALL get_kpoint_info(trexio_kpoints, xkp=xkp)
914 ALLOCATE (agauge(3, natoms))
915 DO iatom = 1, natoms
916 scoord(:) = matmul(cell%h_inv, particle_set(iatom)%r(1:3))
917 agauge(:, iatom) = -nint(scoord(:))
918 END DO
919 END IF
920
921 ! second step: here we actually put everything in the local arrays for writing to trexio
922 DO ispin = 1, nspins
923 ! get number of MOs for this spin
924 nmo = nmo_spin(ispin)
925 ! allocate local temp array to transform the MOs of each kpoint/spin
926 ALLOCATE (mos_sgf(nsgf, nmo))
927 mos_sgf(:, :) = 0.0_dp
928
929 IF (do_kpoints) THEN
930 DO ikp = 1, nkp
931 ! global index to store the MOs
932 imo = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp
933
934 ! store kpoint index
935 mo_kpoint(imo + 1:imo + nmo) = ikp
936 ! store the MO spins
937 mo_spin(imo + 1:imo + nmo) = ispin - 1
938
939 ! transform and store the MO coefficients
940 CALL cp_fm_get_submatrix(fm_mo_coeff, mos_sgf, 1, imo + 1, nsgf, nmo)
941 IF (save_cartesian) THEN
942 CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient(:, imo + 1:imo + nmo))
943 ELSE
944 ! we have to reorder the MOs since CP2K and TREXIO have different conventions
945 DO i = 1, nsgf
946 mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
947 END DO
948 END IF
949
950 ! we have to do it for the imaginary part as well
951 IF (.NOT. use_real_wfn) THEN
952 CALL cp_fm_get_submatrix(fm_mo_coeff_im, mos_sgf, 1, imo + 1, nsgf, nmo)
953 IF (save_cartesian) THEN
954 CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient_im(:, imo + 1:imo + nmo))
955 ELSE
956 ! we have to reorder the MOs since CP2K and TREXIO have different conventions
957 DO i = 1, nsgf
958 mo_coefficient_im(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
959 END DO
960 END IF
961
962 ! Apply per-atom Bloch-gauge phase factor exp(-i 2*pi * k_ikp * agauge_iatom)
963 ! to remove the spurious phase the consumer would otherwise pick up from
964 ! the (raw nucleus_coord, agauge-gauge MO) mismatch.
965 DO iao = 1, ao_num
966 iatom = ao_to_atom(iao)
967 kdotg = 2.0_dp*pi*dot_product(xkp(:, ikp), real(agauge(:, iatom), kind=dp))
968 cval = cos(kdotg)
969 sval = sin(kdotg)
970 DO j = imo + 1, imo + nmo
971 re_old = mo_coefficient(iao, j)
972 im_old = mo_coefficient_im(iao, j)
973 mo_coefficient(iao, j) = cval*re_old + sval*im_old
974 mo_coefficient_im(iao, j) = -sval*re_old + cval*im_old
975 END DO
976 END DO
977 END IF
978 END DO
979 ELSE ! no k-points
980 ! global index to store the MOs
981 imo = (ispin - 1)*nmo_spin(1)
982 ! store the MO energies
983 mo_energy(imo + 1:imo + nmo) = mos(ispin)%eigenvalues
984 ! store the MO occupations
985 mo_occupation(imo + 1:imo + nmo) = mos(ispin)%occupation_numbers
986 ! store the MO spins
987 mo_spin(imo + 1:imo + nmo) = ispin - 1
988
989 ! check if we are using the dbcsr mo_coeff and copy them to fm if needed
990 IF (mos(ispin)%use_mo_coeff_b) CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff)
991
992 ! allocate a normal fortran array to store the spherical MO coefficients
993 CALL cp_fm_get_submatrix(mos(ispin)%mo_coeff, mos_sgf)
994
995 IF (save_cartesian) THEN
996 CALL spherical_to_cartesian_mo(mos_sgf, particle_set, kind_set, mo_coefficient(:, imo + 1:imo + nmo))
997 ELSE
998 ! we have to reorder the MOs since CP2K and TREXIO have different conventions
999 DO i = 1, nsgf
1000 mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
1001 END DO
1002 END IF
1003 END IF
1004
1005 DEALLOCATE (mos_sgf)
1006 END DO
1007
1008 IF (ionode) THEN
1009 rc = trexio_write_mo_type(f, 'Canonical', len_trim('Canonical') + 1)
1010 CALL trexio_error(rc)
1011
1012 rc = trexio_write_mo_num(f, mo_num)
1013 CALL trexio_error(rc)
1014
1015 rc = trexio_write_mo_coefficient(f, mo_coefficient)
1016 CALL trexio_error(rc)
1017
1018 rc = trexio_write_mo_energy(f, mo_energy)
1019 CALL trexio_error(rc)
1020
1021 rc = trexio_write_mo_occupation(f, mo_occupation)
1022 CALL trexio_error(rc)
1023
1024 rc = trexio_write_mo_spin(f, mo_spin)
1025 CALL trexio_error(rc)
1026
1027 IF (do_kpoints) THEN
1028 rc = trexio_write_mo_coefficient_im(f, mo_coefficient_im)
1029 CALL trexio_error(rc)
1030
1031 rc = trexio_write_mo_k_point(f, mo_kpoint)
1032 CALL trexio_error(rc)
1033 END IF
1034 END IF
1035
1036 DEALLOCATE (mo_coefficient)
1037 DEALLOCATE (mo_energy)
1038 DEALLOCATE (mo_occupation)
1039 DEALLOCATE (mo_spin)
1040 IF (do_kpoints) THEN
1041 DEALLOCATE (mo_coefficient_im)
1042 DEALLOCATE (mo_kpoint)
1043 CALL cp_fm_release(fm_mo_coeff)
1044 CALL cp_fm_release(fm_mo_coeff_im)
1045 END IF
1046 IF (ALLOCATED(ao_to_atom)) DEALLOCATE (ao_to_atom)
1047 IF (ALLOCATED(agauge)) DEALLOCATE (agauge)
1048 IF (trexio_kpoints_created) CALL kpoint_release(trexio_kpoints)
1049
1050 !========================================================================================!
1051 ! RDM group
1052 !========================================================================================!
1053 !TODO
1054
1055 !========================================================================================!
1056 ! Energy derivative group
1057 !========================================================================================!
1058 IF (PRESENT(energy_derivative)) THEN
1059 filename_de = trim(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1060
1061 ALLOCATE (dedp(nsgf, nsgf))
1062 dedp(:, :) = 0.0_dp
1063
1064 DO ispin = 1, nspins
1065 CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1066 DO WHILE (dbcsr_iterator_blocks_left(iter))
1067 ! the offsets tell me the global index of the matrix, not the index of the block
1068 CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
1069 row_size=row_size, col_size=col_size, &
1070 row_offset=row_offset, col_offset=col_offset)
1071
1072 ! Copy data from block to array
1073 DO i = 1, row_size
1074 DO j = 1, col_size
1075 dedp(row_offset + i - 1, col_offset + j - 1) = data_block(i, j)
1076 END DO
1077 END DO
1078 END DO
1079 CALL dbcsr_iterator_stop(iter)
1080
1081 ! symmetrize the matrix if needed
1082 SELECT CASE (dbcsr_get_matrix_type(energy_derivative(ispin)%matrix))
1083 CASE (dbcsr_type_symmetric)
1084 CALL symmetrize_matrix(dedp, "upper_to_lower")
1085 CASE (dbcsr_type_antisymmetric)
1086 CALL symmetrize_matrix(dedp, "anti_upper_to_lower")
1087 CASE (dbcsr_type_no_symmetry)
1088 CASE DEFAULT
1089 cpabort("Unknown matrix type for energy derivative")
1090 END SELECT
1091 END DO
1092
1093 ! reduce the dEdP matrix to the master node
1094 CALL para_env%sum(dedp)
1095
1096 ! print the dEdP matrix to a file
1097 IF (ionode) THEN
1098 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Writing derivative file ', trim(filename_de)
1099
1100 unit_de = 10
1101 CALL open_file(file_name=filename_de, &
1102 file_action="WRITE", &
1103 file_status="UNKNOWN", &
1104 unit_number=unit_de)
1105 WRITE (unit_de, '(I0, 1X, I0)') nsgf, nsgf
1106 DO i = 1, nsgf
1107 WRITE (unit_de, '(*(1X, F15.8))') (dedp(cp2k_to_trexio_ang_mom(i), &
1108 cp2k_to_trexio_ang_mom(j)), j=1, nsgf)
1109 END DO
1110 CALL close_file(unit_number=unit_de)
1111 END IF
1112
1113 DEALLOCATE (dedp)
1114 END IF
1115
1116 ! Deallocate arrays used throughout the subroutine
1117 IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1118 IF (ALLOCATED(cp2k_to_trexio_ang_mom)) DEALLOCATE (cp2k_to_trexio_ang_mom)
1119
1120 !========================================================================================!
1121 ! Close the TREXIO file
1122 !========================================================================================!
1123 IF (ionode) THEN
1124 rc = trexio_close(f)
1125 CALL trexio_error(rc)
1126 END IF
1127
1128 CALL timestop(handle)
1129#else
1130 mark_used(qs_env)
1131 mark_used(trexio_section)
1132 mark_used(energy_derivative)
1133 cpwarn('TREXIO support has not been enabled in this build.')
1134#endif
1135
1136 END SUBROUTINE write_trexio
1137
1138! **************************************************************************************************
1139!> \brief Prepare the k-point object used for TREXIO export.
1140!> \param qs_env the QS environment
1141!> \param trexio_section the TREXIO print section
1142!> \param do_kpoints true when the SCF used k-points
1143!> \param kpoints_scf the converged SCF k-point object
1144!> \param kpoints_out the k-point object to write
1145!> \param created true if kpoints_out must be released by the caller
1146! **************************************************************************************************
1147 SUBROUTINE prepare_trexio_kpoint_grid(qs_env, trexio_section, do_kpoints, kpoints_scf, &
1148 kpoints_out, created)
1149 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1150 TYPE(section_vals_type), INTENT(IN), POINTER :: trexio_section
1151 LOGICAL, INTENT(IN) :: do_kpoints
1152 TYPE(kpoint_type), POINTER :: kpoints_scf, kpoints_out
1153 LOGICAL, INTENT(OUT) :: created
1154
1155#ifdef __TREXIO
1156 CHARACTER(LEN=*), PARAMETER :: routinen = 'prepare_trexio_kpoint_grid'
1157
1158 CHARACTER(LEN=default_string_length) :: kp_scheme, reuse_reason
1159 INTEGER :: aligned_blocks, aligned_max_size, handle, &
1160 nfull, output_unit
1161 INTEGER, DIMENSION(3) :: nkp_grid
1162 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1163 LOGICAL :: diis_step, full_grid, full_kpoint_grid, &
1164 gamma_centered, reuse_scf_mos, &
1165 reused_scf_mos, symmetry
1166 REAL(kind=dp) :: aligned_min_svalue, eps_geo, wsum
1167 REAL(kind=dp), DIMENSION(3) :: kp_shift
1168 REAL(kind=dp), DIMENSION(:), POINTER :: wkp_source
1169 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp_source
1170 TYPE(cell_type), POINTER :: cell
1171 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1172 TYPE(cp_logger_type), POINTER :: logger
1173 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
1174 TYPE(dft_control_type), POINTER :: dft_control
1175 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1176 TYPE(mp_para_env_type), POINTER :: para_env
1177 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1178 POINTER :: sab_nl
1179 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1180 TYPE(qs_scf_env_type), POINTER :: scf_env
1181 TYPE(scf_control_type), POINTER :: scf_control
1182
1183 CALL timeset(routinen, handle)
1184
1185 created = .false.
1186 kpoints_out => kpoints_scf
1187 NULLIFY (blacs_env, cell, cell_to_index, dft_control, logger, matrix_ks, matrix_s, mos, &
1188 para_env, particle_set, sab_nl, scf_control, scf_env, wkp_source, xkp_source)
1189
1190 CALL section_vals_val_get(trexio_section, "FULL_KPOINT_GRID", l_val=full_kpoint_grid)
1191 IF (.NOT. do_kpoints .OR. .NOT. full_kpoint_grid) THEN
1192 CALL timestop(handle)
1193 RETURN
1194 END IF
1195 cpassert(ASSOCIATED(kpoints_scf))
1196
1197 CALL get_kpoint_info(kpoints_scf, kp_scheme=kp_scheme, symmetry=symmetry, &
1198 full_grid=full_grid, nkp_grid=nkp_grid, kp_shift=kp_shift, &
1199 gamma_centered=gamma_centered, eps_geo=eps_geo)
1200 IF (.NOT. symmetry .OR. full_grid) THEN
1201 CALL timestop(handle)
1202 RETURN
1203 END IF
1204
1205 SELECT CASE (trim(kp_scheme))
1206 CASE ("MONKHORST-PACK", "MACDONALD", "GENERAL")
1207 ! supported below
1208 CASE DEFAULT
1209 cpabort("TREXIO%FULL_KPOINT_GRID supports only MONKHORST-PACK, MACDONALD, and GENERAL k-points.")
1210 END SELECT
1211
1212 logger => cp_get_default_logger()
1213 output_unit = cp_logger_get_default_io_unit(logger)
1214 CALL section_vals_val_get(trexio_section, "REUSE_SCF_MOS", l_val=reuse_scf_mos)
1215 CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env, cell=cell, &
1216 particle_set=particle_set, mos=mos, dft_control=dft_control, &
1217 sab_orb=sab_nl, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
1218 scf_env=scf_env, scf_control=scf_control)
1219 cpassert(ASSOCIATED(para_env))
1220 cpassert(ASSOCIATED(blacs_env))
1221 cpassert(ASSOCIATED(cell))
1222 cpassert(ASSOCIATED(particle_set))
1223 cpassert(ASSOCIATED(mos))
1224 cpassert(ASSOCIATED(dft_control))
1225 cpassert(ASSOCIATED(sab_nl))
1226 cpassert(ASSOCIATED(matrix_ks))
1227 cpassert(ASSOCIATED(matrix_s))
1228 cpassert(ASSOCIATED(scf_env))
1229 cpassert(ASSOCIATED(scf_control))
1230
1231 NULLIFY (kpoints_out)
1232 CALL kpoint_create(kpoints_out)
1233 kpoints_out%kp_scheme = kp_scheme
1234 kpoints_out%symmetry = .false.
1235 kpoints_out%full_grid = .true.
1236 kpoints_out%verbose = .false.
1237 kpoints_out%use_real_wfn = .false.
1238 kpoints_out%eps_geo = eps_geo
1239 kpoints_out%parallel_group_size = para_env%num_pe
1240
1241 SELECT CASE (trim(kp_scheme))
1242 CASE ("MONKHORST-PACK", "MACDONALD")
1243 kpoints_out%nkp_grid(1:3) = nkp_grid(1:3)
1244 kpoints_out%kp_shift(1:3) = kp_shift(1:3)
1245 kpoints_out%gamma_centered = gamma_centered
1246 CALL kpoint_initialize(kpoints_out, particle_set, cell)
1247 CASE ("GENERAL")
1248 IF (.NOT. ASSOCIATED(kpoints_scf%xkp_input) .OR. &
1249 .NOT. ASSOCIATED(kpoints_scf%wkp_input)) THEN
1250 cpabort("TREXIO%FULL_KPOINT_GRID cannot recover the unreduced GENERAL k-point set.")
1251 END IF
1252 xkp_source => kpoints_scf%xkp_input
1253 wkp_source => kpoints_scf%wkp_input
1254 nfull = SIZE(wkp_source)
1255 wsum = sum(wkp_source)
1256 IF (wsum <= 0.0_dp) cpabort("TREXIO%FULL_KPOINT_GRID found invalid GENERAL k-point weights.")
1257 kpoints_out%nkp = nfull
1258 ALLOCATE (kpoints_out%xkp(3, nfull), kpoints_out%wkp(nfull))
1259 kpoints_out%xkp(1:3, 1:nfull) = xkp_source(1:3, 1:nfull)
1260 kpoints_out%wkp(1:nfull) = wkp_source(1:nfull)/wsum
1261 END SELECT
1262
1263 CALL kpoint_env_initialize(kpoints_out, para_env, blacs_env)
1264 CALL kpoint_initialize_mos(kpoints_out, mos)
1265 CALL kpoint_initialize_mo_set(kpoints_out)
1266 CALL kpoint_init_cell_index(kpoints_out, sab_nl, para_env, dft_control%nimages)
1267
1268 reused_scf_mos = .false.
1269 reuse_reason = ""
1270 aligned_blocks = 0
1271 aligned_max_size = 0
1272 aligned_min_svalue = 0.0_dp
1273 diis_step = .false.
1274 IF (reuse_scf_mos) THEN
1275 CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_scf, scf_env, scf_control, .false., &
1276 diis_step)
1277 CALL get_kpoint_info(kpoints_out, cell_to_index=cell_to_index)
1278 CALL prepare_wannier90_scf_mos(kpoints_out, kpoints_scf, matrix_s, matrix_ks, &
1279 cell_to_index, sab_nl, para_env, reused_scf_mos, &
1280 reuse_reason, aligned_blocks, aligned_max_size, &
1281 aligned_min_svalue)
1282 END IF
1283 IF (reused_scf_mos) THEN
1284 IF (output_unit > 0) THEN
1285 WRITE (output_unit, '(T2,A)') &
1286 "TREXIO| Reused SCF MO coefficients for the full k-point grid."
1287 IF (aligned_blocks > 0) THEN
1288 WRITE (output_unit, '(T2,A,I0,A,I0,A,ES10.3)') &
1289 "TREXIO| Ritz-stabilized ", aligned_blocks, &
1290 " degenerate SCF MO subspace(s); largest block has ", aligned_max_size, &
1291 " band(s), min metric eigenvalue ", aligned_min_svalue
1292 END IF
1293 END IF
1294 ELSE
1295 IF (output_unit > 0) THEN
1296 IF (reuse_scf_mos) THEN
1297 WRITE (output_unit, '(T2,A,A)') &
1298 "TREXIO| Could not reuse SCF MOs: ", trim(reuse_reason)
1299 END IF
1300 WRITE (output_unit, '(T2,A)') &
1301 "TREXIO| Diagonalizing the full k-point grid for export."
1302 END IF
1303 diis_step = .false.
1304 CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_out, scf_env, scf_control, .false., &
1305 diis_step)
1306 END IF
1307 created = .true.
1308
1309 CALL timestop(handle)
1310#else
1311 mark_used(qs_env)
1312 mark_used(trexio_section)
1313 mark_used(do_kpoints)
1314 mark_used(kpoints_scf)
1315 NULLIFY (kpoints_out)
1316 created = .false.
1317#endif
1318
1319 END SUBROUTINE prepare_trexio_kpoint_grid
1320
1321! **************************************************************************************************
1322!> \brief Read a trexio file
1323!> \param qs_env the qs environment with all the info of the computation
1324!> \param trexio_filename the trexio filename without the extension
1325!> \param mo_set_trexio the MO set to read from the trexio file
1326!> \param energy_derivative the energy derivative to read from the trexio file
1327! **************************************************************************************************
1328 SUBROUTINE read_trexio(qs_env, trexio_filename, mo_set_trexio, energy_derivative)
1329 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1330 CHARACTER(len=*), INTENT(IN), OPTIONAL :: trexio_filename
1331 TYPE(mo_set_type), INTENT(OUT), DIMENSION(:), POINTER, OPTIONAL :: mo_set_trexio
1332 TYPE(dbcsr_p_type), INTENT(OUT), DIMENSION(:), POINTER, OPTIONAL :: energy_derivative
1333
1334#ifdef __TREXIO
1335
1336 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_trexio'
1337
1338 INTEGER :: handle, output_unit, unit_de
1339 CHARACTER(len=default_path_length) :: filename, filename_de
1340 INTEGER(trexio_t) :: f ! The TREXIO file handle
1341 INTEGER(trexio_exit_code) :: rc ! TREXIO return code
1342
1343 LOGICAL :: ionode
1344
1345 CHARACTER(LEN=2) :: element_symbol
1346 CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: label
1347
1348 INTEGER :: ao_num, mo_num, nmo, nspins, ispin, nsgf, &
1349 save_cartesian, i, j, k, l, m, imo, ishell, &
1350 nshell, shell_num, nucleus_num, natoms, ikind, &
1351 iatom, nelectron, nrows, ncols, &
1352 row, col, row_size, col_size, &
1353 row_offset, col_offset, myprint
1354 INTEGER, DIMENSION(2) :: nmo_spin, electron_num
1355 INTEGER, DIMENSION(:), ALLOCATABLE :: mo_spin, shell_ang_mom, trexio_to_cp2k_ang_mom
1356
1357 REAL(kind=dp) :: zeff, maxocc
1358 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: mo_energy, mo_occupation, charge
1359 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: mo_coefficient, mos_sgf, coord, dedp, temp
1360 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
1361
1362 TYPE(cp_logger_type), POINTER :: logger
1363 TYPE(cp_fm_type), POINTER :: mo_coeff_ref, mo_coeff_target
1364 TYPE(mp_para_env_type), POINTER :: para_env
1365 TYPE(dft_control_type), POINTER :: dft_control
1366 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1367 TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
1368 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1369 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1370 TYPE(dbcsr_iterator_type) :: iter
1371
1372 CALL timeset(routinen, handle)
1373
1374 NULLIFY (logger, mo_coeff_ref, mo_coeff_target, para_env, dft_control, matrix_s, kind_set, mos, particle_set)
1375
1376 logger => cp_get_default_logger()
1377 output_unit = cp_logger_get_default_io_unit(logger)
1378 myprint = logger%iter_info%print_level
1379
1380 cpassert(ASSOCIATED(qs_env))
1381
1382 ! get filename
1383 IF (.NOT. PRESENT(trexio_filename)) THEN
1384 filename = trim(logger%iter_info%project_name)//'-TREXIO.h5'
1385 filename_de = trim(logger%iter_info%project_name)//'-TREXIO.dEdP.dat'
1386 ELSE
1387 filename = trim(trexio_filename)//'.h5'
1388 filename_de = trim(trexio_filename)//'.dEdP.dat'
1389 END IF
1390
1391 CALL get_qs_env(qs_env, para_env=para_env)
1392 ionode = para_env%is_source()
1393
1394 ! Open the TREXIO file and check that we have the same molecule as in qs_env
1395 IF (ionode) THEN
1396 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Opening file named ', trim(filename)
1397 f = trexio_open(filename, 'r', trexio_hdf5, rc)
1398 CALL trexio_error(rc)
1399
1400 IF (myprint > medium_print_level) THEN
1401 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecule information...'
1402 END IF
1403 rc = trexio_read_nucleus_num(f, nucleus_num)
1404 CALL trexio_error(rc)
1405
1406 IF (myprint > medium_print_level) THEN
1407 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear coordinates...'
1408 END IF
1409 ALLOCATE (coord(3, nucleus_num))
1410 rc = trexio_read_nucleus_coord(f, coord)
1411 CALL trexio_error(rc)
1412
1413 IF (myprint > medium_print_level) THEN
1414 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear labels...'
1415 END IF
1416 ALLOCATE (label(nucleus_num))
1417 rc = trexio_read_nucleus_label(f, label, 3)
1418 CALL trexio_error(rc)
1419
1420 IF (myprint > medium_print_level) THEN
1421 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading nuclear charges...'
1422 END IF
1423 ALLOCATE (charge(nucleus_num))
1424 rc = trexio_read_nucleus_charge(f, charge)
1425 CALL trexio_error(rc)
1426
1427 ! get the same info from qs_env
1428 CALL get_qs_env(qs_env, particle_set=particle_set, qs_kind_set=kind_set, natom=natoms)
1429
1430 ! check that we have the same number of atoms
1431 cpassert(nucleus_num == natoms)
1432
1433 DO iatom = 1, natoms
1434 ! compare the coordinates within a certain tolerance
1435 DO i = 1, 3
1436 cpassert(abs(coord(i, iatom) - particle_set(iatom)%r(i)) < 1.0e-6_dp)
1437 END DO
1438
1439 ! figure out the element symbol and to which kind_set entry this atomic_kind corresponds to
1440 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, kind_number=ikind)
1441 ! check that the element symbol is the same
1442 cpassert(trim(element_symbol) == trim(label(iatom)))
1443
1444 ! get the effective nuclear charge for this kind
1445 CALL get_qs_kind(kind_set(ikind), zeff=zeff)
1446 ! check that the nuclear charge is also the same
1447 cpassert(charge(iatom) == zeff)
1448 END DO
1449
1450 WRITE (output_unit, "((T2,A))") 'TREXIO| Molecule is the same as in qs_env'
1451 ! if we get here, we have the same molecule
1452 DEALLOCATE (coord)
1453 DEALLOCATE (label)
1454 DEALLOCATE (charge)
1455
1456 ! get info from trexio to map cp2k and trexio AOs
1457 rc = trexio_read_ao_cartesian(f, save_cartesian)
1458 CALL trexio_error(rc)
1459
1460 rc = trexio_read_ao_num(f, ao_num)
1461 CALL trexio_error(rc)
1462
1463 rc = trexio_read_basis_shell_num(f, shell_num)
1464 CALL trexio_error(rc)
1465 END IF
1466
1467 CALL para_env%bcast(save_cartesian, para_env%source)
1468 CALL para_env%bcast(ao_num, para_env%source)
1469 CALL para_env%bcast(shell_num, para_env%source)
1470
1471 IF (save_cartesian == 1) THEN
1472 cpabort('Reading Cartesian AOs is not yet supported.')
1473 END IF
1474
1475 ! check that the number of AOs and shells is the same
1476 CALL get_qs_env(qs_env, qs_kind_set=kind_set)
1477 CALL get_qs_kind_set(kind_set, nsgf=nsgf, nshell=nshell)
1478 cpassert(ao_num == nsgf)
1479 cpassert(shell_num == nshell)
1480
1481 ALLOCATE (shell_ang_mom(shell_num))
1482 shell_ang_mom(:) = 0
1483
1484 IF (ionode) THEN
1485 IF (myprint > medium_print_level) THEN
1486 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading shell angular momenta...'
1487 END IF
1488 rc = trexio_read_basis_shell_ang_mom(f, shell_ang_mom)
1489 CALL trexio_error(rc)
1490 END IF
1491
1492 CALL para_env%bcast(shell_ang_mom, para_env%source)
1493
1494 ! AO order map from TREXIO to CP2K convention
1495 ! from m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
1496 ! to m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
1497 ALLOCATE (trexio_to_cp2k_ang_mom(nsgf))
1498 i = 0
1499 DO ishell = 1, shell_num
1500 l = shell_ang_mom(ishell)
1501 DO k = 1, 2*l + 1
1502 m = (-1)**k*floor(real(k, kind=dp)/2.0_dp)
1503 trexio_to_cp2k_ang_mom(i + l + 1 + m) = i + k
1504 END DO
1505 i = i + 2*l + 1
1506 END DO
1507 cpassert(i == nsgf)
1508
1509 ! check whether we want to read MOs
1510 IF (PRESENT(mo_set_trexio)) THEN
1511 IF (output_unit > 1) THEN
1512 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecular orbitals...'
1513 END IF
1514
1515 ! at the moment, we assume that the basis set is the same
1516 ! first we read all arrays lengths we need from the trexio file
1517 IF (ionode) THEN
1518 rc = trexio_read_mo_num(f, mo_num)
1519 CALL trexio_error(rc)
1520
1521 rc = trexio_read_electron_up_num(f, electron_num(1))
1522 CALL trexio_error(rc)
1523
1524 rc = trexio_read_electron_dn_num(f, electron_num(2))
1525 CALL trexio_error(rc)
1526 END IF
1527
1528 ! broadcast information to all processors and allocate arrays
1529 CALL para_env%bcast(mo_num, para_env%source)
1530 CALL para_env%bcast(electron_num, para_env%source)
1531
1532 ! check that the number of MOs is the same
1533 CALL get_qs_env(qs_env, mos=mos, dft_control=dft_control)
1534 nspins = dft_control%nspins
1535 nmo_spin(:) = 0
1536 DO ispin = 1, nspins
1537 CALL get_mo_set(mos(ispin), nmo=nmo)
1538 nmo_spin(ispin) = nmo
1539 END DO
1540 cpassert(mo_num == sum(nmo_spin))
1541
1542 ALLOCATE (mo_coefficient(ao_num, mo_num))
1543 ALLOCATE (mo_energy(mo_num))
1544 ALLOCATE (mo_occupation(mo_num))
1545 ALLOCATE (mo_spin(mo_num))
1546
1547 mo_coefficient(:, :) = 0.0_dp
1548 mo_energy(:) = 0.0_dp
1549 mo_occupation(:) = 0.0_dp
1550 mo_spin(:) = 0
1551
1552 ! read the MOs info
1553 IF (ionode) THEN
1554 IF (myprint > medium_print_level) THEN
1555 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO coefficients...'
1556 END IF
1557 rc = trexio_read_mo_coefficient(f, mo_coefficient)
1558 CALL trexio_error(rc)
1559
1560 IF (myprint > medium_print_level) THEN
1561 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO energies...'
1562 END IF
1563 rc = trexio_read_mo_energy(f, mo_energy)
1564 CALL trexio_error(rc)
1565
1566 IF (myprint > medium_print_level) THEN
1567 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO occupations...'
1568 END IF
1569 rc = trexio_read_mo_occupation(f, mo_occupation)
1570 CALL trexio_error(rc)
1571
1572 IF (myprint > medium_print_level) THEN
1573 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading MO spins...'
1574 END IF
1575 rc = trexio_read_mo_spin(f, mo_spin)
1576 CALL trexio_error(rc)
1577 END IF
1578
1579 ! broadcast the data to all processors
1580 CALL para_env%bcast(mo_coefficient, para_env%source)
1581 CALL para_env%bcast(mo_energy, para_env%source)
1582 CALL para_env%bcast(mo_occupation, para_env%source)
1583 CALL para_env%bcast(mo_spin, para_env%source)
1584
1585 ! assume nspins and nmo_spin match the ones in the trexio file
1586 ! reorder magnetic quantum number
1587 DO ispin = 1, nspins
1588 ! global MOs index
1589 imo = (ispin - 1)*nmo_spin(1)
1590 ! get number of MOs for this spin
1591 nmo = nmo_spin(ispin)
1592 ! allocate local temp array to read MOs
1593 ALLOCATE (mos_sgf(nsgf, nmo))
1594 mos_sgf(:, :) = 0.0_dp
1595
1596 ! we need to reorder the MOs according to CP2K convention
1597 DO i = 1, nsgf
1598 mos_sgf(i, :) = mo_coefficient(trexio_to_cp2k_ang_mom(i), imo + 1:imo + nmo)
1599 END DO
1600
1601 IF (nspins == 1) THEN
1602 maxocc = 2.0_dp
1603 nelectron = electron_num(1) + electron_num(2)
1604 ELSE
1605 maxocc = 1.0_dp
1606 nelectron = electron_num(ispin)
1607 END IF
1608 ! the right number of active electrons per spin channel is initialized further down
1609 CALL allocate_mo_set(mo_set_trexio(ispin), nsgf, nmo, nelectron, 0.0_dp, maxocc, 0.0_dp)
1610
1611 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff_ref)
1612 CALL init_mo_set(mo_set_trexio(ispin), fm_ref=mo_coeff_ref, name="TREXIO MOs")
1613
1614 CALL get_mo_set(mo_set_trexio(ispin), mo_coeff=mo_coeff_target)
1615 DO j = 1, nmo
1616 ! make sure I copy the right spin channel
1617 cpassert(mo_spin(j) == ispin - 1)
1618 mo_set_trexio(ispin)%eigenvalues(j) = mo_energy(imo + j)
1619 mo_set_trexio(ispin)%occupation_numbers(j) = mo_occupation(imo + j)
1620 DO i = 1, nsgf
1621 CALL cp_fm_set_element(mo_coeff_target, i, j, mos_sgf(i, j))
1622 END DO
1623 END DO
1624
1625 DEALLOCATE (mos_sgf)
1626 END DO
1627
1628 DEALLOCATE (mo_coefficient)
1629 DEALLOCATE (mo_energy)
1630 DEALLOCATE (mo_occupation)
1631 DEALLOCATE (mo_spin)
1632
1633 END IF ! if MOs should be read
1634
1635 ! check whether we want to read derivatives
1636 IF (PRESENT(energy_derivative)) THEN
1637 IF (output_unit > 1) THEN
1638 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading energy derivatives...'
1639 END IF
1640
1641 ! Temporary solution: allocate here the energy derivatives matrix here
1642 ! assuming that nsgf is the same as the number read from the dEdP file
1643 ! TODO: once available in TREXIO, first read size and then allocate
1644 ! in the same way done for the MOs
1645 ALLOCATE (temp(nsgf, nsgf))
1646 temp(:, :) = 0.0_dp
1647
1648 ! check if file exists and open it
1649 IF (ionode) THEN
1650 IF (file_exists(filename_de)) THEN
1651 CALL open_file(file_name=filename_de, file_status="OLD", unit_number=unit_de)
1652 ELSE
1653 cpabort("Energy derivatives file "//trim(filename_de)//" not found")
1654 END IF
1655
1656 ! read the header and check everything is fine
1657 IF (myprint > medium_print_level) THEN
1658 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading header information...'
1659 END IF
1660 READ (unit_de, *) nrows, ncols
1661 IF (myprint > medium_print_level) THEN
1662 WRITE (output_unit, "((T2,A))") 'TREXIO| Check size of dEdP matrix...'
1663 END IF
1664 cpassert(nrows == nsgf)
1665 cpassert(ncols == nsgf)
1666
1667 ! read the data
1668 IF (myprint > medium_print_level) THEN
1669 WRITE (output_unit, "((T2,A))") 'TREXIO| Reading dEdP matrix...'
1670 END IF
1671 ! Read the data matrix
1672 DO i = 1, nrows
1673 READ (unit_de, *) (temp(i, j), j=1, ncols)
1674 END DO
1675
1676 CALL close_file(unit_number=unit_de)
1677 END IF
1678
1679 ! send data to all processes
1680 CALL para_env%bcast(temp, para_env%source)
1681
1682 ! Reshuffle
1683 ALLOCATE (dedp(nsgf, nsgf))
1684 dedp(:, :) = 0.0_dp
1685
1686 ! Reorder rows and columns according to trexio_to_cp2k_ang_mom mapping
1687 DO j = 1, nsgf
1688 DO i = 1, nsgf
1689 ! either this
1690 dedp(i, j) = temp(trexio_to_cp2k_ang_mom(i), trexio_to_cp2k_ang_mom(j))
1691 ! or this
1692 ! dEdP(cp2k_to_trexio_ang_mom(i), cp2k_to_trexio_ang_mom(j)) = temp(i, j)
1693 END DO
1694 END DO
1695
1696 DEALLOCATE (temp)
1697
1698 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1699 DO ispin = 1, nspins
1700 ALLOCATE (energy_derivative(ispin)%matrix)
1701
1702 ! we use the overlap matrix as a template, copying it but removing the sparsity
1703 CALL dbcsr_copy(energy_derivative(ispin)%matrix, matrix_s(1)%matrix, &
1704 name='Energy Derivative', keep_sparsity=.false.)
1705 CALL dbcsr_set(energy_derivative(ispin)%matrix, 0.0_dp)
1706
1707 CALL dbcsr_iterator_start(iter, energy_derivative(ispin)%matrix)
1708 DO WHILE (dbcsr_iterator_blocks_left(iter))
1709 CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
1710 row_size=row_size, col_size=col_size, &
1711 row_offset=row_offset, col_offset=col_offset)
1712
1713 ! Copy data from array to block
1714 DO i = 1, row_size
1715 DO j = 1, col_size
1716 data_block(i, j) = dedp(row_offset + i - 1, col_offset + j - 1)
1717 END DO
1718 END DO
1719 END DO
1720 CALL dbcsr_iterator_stop(iter)
1721 END DO
1722
1723 DEALLOCATE (dedp)
1724 END IF ! finished reading energy derivatives
1725
1726 ! Clean up
1727 IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
1728 IF (ALLOCATED(trexio_to_cp2k_ang_mom)) DEALLOCATE (trexio_to_cp2k_ang_mom)
1729
1730 ! Close the TREXIO file
1731 IF (ionode) THEN
1732 WRITE (output_unit, "((T2,A,A))") 'TREXIO| Closing file named ', trim(filename)
1733 rc = trexio_close(f)
1734 CALL trexio_error(rc)
1735 END IF
1736
1737 CALL timestop(handle)
1738
1739#else
1740 mark_used(qs_env)
1741 mark_used(trexio_filename)
1742 mark_used(mo_set_trexio)
1743 mark_used(energy_derivative)
1744 cpwarn('TREXIO support has not been enabled in this build.')
1745 cpabort('TREXIO Not Available')
1746#endif
1747
1748 END SUBROUTINE read_trexio
1749
1750#ifdef __TREXIO
1751! **************************************************************************************************
1752!> \brief Handles TREXIO errors
1753!> \param rc the TREXIO return code
1754! **************************************************************************************************
1755 SUBROUTINE trexio_error(rc)
1756 INTEGER(trexio_exit_code), INTENT(IN) :: rc
1757
1758 CHARACTER(LEN=128) :: err_msg
1759
1760 IF (rc /= trexio_success) THEN
1761 CALL trexio_string_of_error(rc, err_msg)
1762 cpabort('TREXIO Error: '//trim(err_msg))
1763 END IF
1764
1765 END SUBROUTINE trexio_error
1766
1767! **************************************************************************************************
1768!> \brief Computes the nuclear repulsion energy of a molecular system
1769!> \param particle_set the set of particles in the system
1770!> \param kind_set the set of qs_kinds in the system
1771!> \param e_nn the nuclear repulsion energy
1772! **************************************************************************************************
1773 SUBROUTINE nuclear_repulsion_energy(particle_set, kind_set, e_nn)
1774 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1775 POINTER :: particle_set
1776 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1777 POINTER :: kind_set
1778 REAL(kind=dp), INTENT(OUT) :: e_nn
1779
1780 INTEGER :: i, ikind, j, jkind, natoms
1781 REAL(kind=dp) :: r_ij, zeff_i, zeff_j
1782
1783 natoms = SIZE(particle_set)
1784 e_nn = 0.0_dp
1785 DO i = 1, natoms
1786 CALL get_atomic_kind(particle_set(i)%atomic_kind, kind_number=ikind)
1787 CALL get_qs_kind(kind_set(ikind), zeff=zeff_i)
1788 DO j = i + 1, natoms
1789 r_ij = norm2(particle_set(i)%r - particle_set(j)%r)
1790
1791 CALL get_atomic_kind(particle_set(j)%atomic_kind, kind_number=jkind)
1792 CALL get_qs_kind(kind_set(jkind), zeff=zeff_j)
1793
1794 e_nn = e_nn + zeff_i*zeff_j/r_ij
1795 END DO
1796 END DO
1797
1798 END SUBROUTINE nuclear_repulsion_energy
1799
1800! **************************************************************************************************
1801!> \brief Returns the normalization coefficient for a spherical GTO
1802!> \param l the angular momentum quantum number
1803!> \param expnt the exponent of the Gaussian function
1804!> \return ...
1805! **************************************************************************************************
1806 FUNCTION sgf_norm(l, expnt) RESULT(norm)
1807 INTEGER, INTENT(IN) :: l
1808 REAL(kind=dp), INTENT(IN) :: expnt
1809 REAL(kind=dp) :: norm
1810
1811 IF (l >= 0) THEN
1812 norm = sqrt(2**(2*l + 3)*fac(l + 1)*(2*expnt)**(l + 1.5)/(fac(2*l + 2)*sqrt(pi)))
1813 ELSE
1814 cpabort("The angular momentum should be >= 0!")
1815 END IF
1816
1817 END FUNCTION sgf_norm
1818
1819! **************************************************************************************************
1820!> \brief Computes a spherical to cartesian MO transformation (solid harmonics in reality)
1821!> \param mos_sgf the MO coefficients in spherical AO basis
1822!> \param particle_set the set of particles in the system
1823!> \param qs_kind_set the set of qs_kinds in the system
1824!> \param mos_cgf the transformed MO coefficients in Cartesian AO basis
1825! **************************************************************************************************
1826 SUBROUTINE spherical_to_cartesian_mo(mos_sgf, particle_set, qs_kind_set, mos_cgf)
1827 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: mos_sgf
1828 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1829 POINTER :: particle_set
1830 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1831 POINTER :: qs_kind_set
1832 REAL(kind=dp), DIMENSION(:, :), INTENT(OUT) :: mos_cgf
1833
1834 INTEGER :: iatom, icgf, ikind, iset, isgf, ishell, &
1835 lshell, ncgf, nmo, nset, nsgf
1836 INTEGER, DIMENSION(:), POINTER :: nshell
1837 INTEGER, DIMENSION(:, :), POINTER :: l
1838 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1839
1840 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1841
1842 mos_cgf(:, :) = 0.0_dp
1843 nmo = SIZE(mos_sgf, 2)
1844
1845 ! Transform spherical MOs to Cartesian MOs
1846 icgf = 1
1847 isgf = 1
1848 DO iatom = 1, SIZE(particle_set)
1849 NULLIFY (orb_basis_set)
1850 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1851 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1852
1853 IF (ASSOCIATED(orb_basis_set)) THEN
1854 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1855 nset=nset, &
1856 nshell=nshell, &
1857 l=l)
1858 DO iset = 1, nset
1859 DO ishell = 1, nshell(iset)
1860 lshell = l(ishell, iset)
1861 CALL dgemm("T", "N", nco(lshell), nmo, nso(lshell), 1.0_dp, &
1862 orbtramat(lshell)%c2s, nso(lshell), &
1863 mos_sgf(isgf, 1), nsgf, 0.0_dp, &
1864 mos_cgf(icgf, 1), ncgf)
1865 icgf = icgf + nco(lshell)
1866 isgf = isgf + nso(lshell)
1867 END DO
1868 END DO
1869 ELSE
1870 ! assume atom without basis set
1871 cpabort("Unknown basis set type")
1872 END IF
1873 END DO ! iatom
1874
1875 END SUBROUTINE spherical_to_cartesian_mo
1876
1877! **************************************************************************************************
1878!> \brief Computes a cartesian to spherical MO transformation
1879!> \param mos_cgf the transformed MO coefficients in Cartesian AO basis
1880!> \param particle_set the set of particles in the system
1881!> \param qs_kind_set the set of qs_kinds in the system
1882!> \param mos_sgf the MO coefficients in spherical AO basis
1883! **************************************************************************************************
1884 SUBROUTINE cartesian_to_spherical_mo(mos_cgf, particle_set, qs_kind_set, mos_sgf)
1885 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: mos_cgf
1886 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
1887 POINTER :: particle_set
1888 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
1889 POINTER :: qs_kind_set
1890 REAL(kind=dp), DIMENSION(:, :), INTENT(OUT) :: mos_sgf
1891
1892 INTEGER :: iatom, icgf, ikind, iset, isgf, ishell, &
1893 lshell, ncgf, nmo, nset, nsgf
1894 INTEGER, DIMENSION(:), POINTER :: nshell
1895 INTEGER, DIMENSION(:, :), POINTER :: l
1896 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1897
1898 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
1899
1900 mos_sgf(:, :) = 0.0_dp
1901 nmo = SIZE(mos_cgf, 2)
1902
1903 ! Transform Cartesian MOs to spherical MOs
1904 icgf = 1
1905 isgf = 1
1906 DO iatom = 1, SIZE(particle_set)
1907 NULLIFY (orb_basis_set)
1908 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1909 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1910
1911 IF (ASSOCIATED(orb_basis_set)) THEN
1912 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1913 nset=nset, &
1914 nshell=nshell, &
1915 l=l)
1916 DO iset = 1, nset
1917 DO ishell = 1, nshell(iset)
1918 lshell = l(ishell, iset)
1919 CALL dgemm("N", "N", nso(lshell), nmo, nco(lshell), 1.0_dp, &
1920 orbtramat(lshell)%s2c, nso(lshell), &
1921 mos_cgf(icgf, 1), ncgf, 0.0_dp, &
1922 mos_sgf(isgf, 1), nsgf)
1923 icgf = icgf + nco(lshell)
1924 isgf = isgf + nso(lshell)
1925 END DO
1926 END DO
1927 ELSE
1928 ! assume atom without basis set
1929 cpabort("Unknown basis set type")
1930 END IF
1931 END DO ! iatom
1932
1933 END SUBROUTINE cartesian_to_spherical_mo
1934#endif
1935
1936END 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
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
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
cp2k_info
some minimal info about CP2K, including its version and license
Definition cp2k_info.F:20
cp2k_info::cp2k_version
character(len= *), parameter, public cp2k_version
Definition cp2k_info.F:47
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:860
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1049
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_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:970
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1011
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
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:214
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:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_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:2080
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:556
cp_fm_types::cp_fm_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:972
cp_fm_types::cp_fm_set_element
subroutine, public cp_fm_set_element(matrix, irow_global, icol_global, alpha)
sets an element of a matrix
Definition cp_fm_types.F:721
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::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:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::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:940
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:980
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:787
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:121
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:599
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:1102
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:525
kpoint_types::kpoint_release
subroutine, public kpoint_release(kpoint)
Release a kpoint environment, deallocate all data.
Definition kpoint_types.F:284
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:233
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:1204
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, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_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, 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, 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:468
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, 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:913
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:440
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:952
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:1329
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:744
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:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
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:171
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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