Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : !***************************************************************************************************
9 : !> \brief Interface to the SIRIUS Library
10 : !> \par History
11 : !> 07.2018 initial create
12 : !> \author JHU
13 : !***************************************************************************************************
14 : #if defined(__SIRIUS)
15 : MODULE sirius_interface
16 : USE ISO_C_BINDING, ONLY: C_DOUBLE,&
17 : C_INT,&
18 : C_LOC
19 : USE atom_kind_orbitals, ONLY: calculate_atomic_orbitals,&
20 : gth_potential_conversion
21 : USE atom_types, ONLY: atom_gthpot_type
22 : USE atom_upf, ONLY: atom_upfpot_type
23 : USE atom_utils, ONLY: atom_local_potential
24 : USE atomic_kind_types, ONLY: atomic_kind_type,&
25 : get_atomic_kind
26 : USE cell_types, ONLY: cell_type,&
27 : real_to_scaled
28 : USE cp_log_handling, ONLY: cp_get_default_logger,&
29 : cp_logger_get_default_io_unit,&
30 : cp_logger_type
31 : USE cp_output_handling, ONLY: cp_p_file,&
32 : cp_print_key_finished_output,&
33 : cp_print_key_should_output,&
34 : cp_print_key_unit_nr
35 : USE external_potential_types, ONLY: gth_potential_type
36 : USE input_constants, ONLY: do_gapw_log
37 : USE input_cp2k_pwdft, ONLY: SIRIUS_FUNC_VDWDF,&
38 : SIRIUS_FUNC_VDWDF2,&
39 : SIRIUS_FUNC_VDWDFCX
40 : USE input_section_types, ONLY: section_vals_get,&
41 : section_vals_get_subs_vals,&
42 : section_vals_get_subs_vals2,&
43 : section_vals_type,&
44 : section_vals_val_get
45 : USE kinds, ONLY: default_string_length,&
46 : dp
47 : USE machine, ONLY: m_flush
48 : USE mathconstants, ONLY: fourpi,&
49 : gamma1
50 : USE message_passing, ONLY: mp_para_env_type
51 : USE particle_types, ONLY: particle_type
52 : USE physcon, ONLY: massunit
53 : USE pwdft_environment_types, ONLY: pwdft_energy_type,&
54 : pwdft_env_get,&
55 : pwdft_env_set,&
56 : pwdft_environment_type
57 : USE qs_grid_atom, ONLY: allocate_grid_atom,&
58 : create_grid_atom,&
59 : deallocate_grid_atom,&
60 : grid_atom_type
61 : USE qs_kind_types, ONLY: get_qs_kind,&
62 : qs_kind_type
63 : USE qs_subsys_types, ONLY: qs_subsys_get,&
64 : qs_subsys_type
65 : USE sirius, ONLY: &
66 : SIRIUS_INTEGER_ARRAY_TYPE, SIRIUS_INTEGER_TYPE, SIRIUS_LOGICAL_ARRAY_TYPE, &
67 : SIRIUS_LOGICAL_TYPE, SIRIUS_NUMBER_ARRAY_TYPE, SIRIUS_NUMBER_TYPE, &
68 : SIRIUS_STRING_ARRAY_TYPE, SIRIUS_STRING_TYPE, sirius_add_atom, sirius_add_atom_type, &
69 : sirius_add_atom_type_radial_function, sirius_add_xc_functional, sirius_context_handler, &
70 : sirius_create_context, sirius_create_ground_state, sirius_create_kset_from_grid, &
71 : sirius_finalize, sirius_find_ground_state, sirius_get_band_energies, &
72 : sirius_get_band_occupancies, sirius_get_energy, sirius_get_forces, &
73 : sirius_get_kpoint_properties, sirius_get_num_kpoints, sirius_get_parameters, &
74 : sirius_get_stress_tensor, sirius_ground_state_handler, sirius_import_parameters, &
75 : sirius_initialize, sirius_initialize_context, sirius_kpoint_set_handler, &
76 : sirius_option_get_info, sirius_option_get_section_length, sirius_option_set, &
77 : sirius_set_atom_position, sirius_set_atom_type_dion, sirius_set_atom_type_hubbard, &
78 : sirius_set_atom_type_radial_grid, sirius_set_lattice_vectors, sirius_set_mpi_grid_dims, &
79 : sirius_update_ground_state
80 : #include "./base/base_uses.f90"
81 :
82 : IMPLICIT NONE
83 :
84 : PRIVATE
85 :
86 : ! *** Global parameters ***
87 :
88 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'sirius_interface'
89 :
90 : ! *** Public subroutines ***
91 :
92 : PUBLIC :: cp_sirius_init, cp_sirius_finalize
93 : PUBLIC :: cp_sirius_create_env, cp_sirius_energy_force, cp_sirius_update_context
94 :
95 : CONTAINS
96 :
97 : !***************************************************************************************************
98 : !> \brief ...
99 : !> \param
100 : !> \par History
101 : !> 07.2018 start the Sirius library
102 : !> \author JHU
103 : ! **************************************************************************************************
104 9174 : SUBROUTINE cp_sirius_init()
105 9174 : CALL sirius_initialize(.FALSE.)
106 9174 : END SUBROUTINE cp_sirius_init
107 :
108 : !***************************************************************************************************
109 : !> \brief ...
110 : !> \param
111 : !> \par History
112 : !> 07.2018 stop the Sirius library
113 : !> \author JHU
114 : ! **************************************************************************************************
115 9174 : SUBROUTINE cp_sirius_finalize()
116 9174 : CALL sirius_finalize(.FALSE., .FALSE., .FALSE.)
117 9174 : END SUBROUTINE cp_sirius_finalize
118 :
119 : !***************************************************************************************************
120 : !> \brief ...
121 : !> \param pwdft_env ...
122 : !> \param
123 : !> \par History
124 : !> 07.2018 Create the Sirius environment
125 : !> \author JHU
126 : ! **************************************************************************************************
127 16 : SUBROUTINE cp_sirius_create_env(pwdft_env)
128 : TYPE(pwdft_environment_type), POINTER :: pwdft_env
129 : #if defined(__SIRIUS)
130 :
131 : CHARACTER(len=2) :: element_symbol
132 : CHARACTER(len=default_string_length) :: label
133 : INTEGER :: i, iatom, ibeta, ifun, ikind, iwf, j, l, &
134 : n, natom, nbeta, nkind, nmesh, &
135 : num_mag_dims, sirius_mpi_comm, vdw_func, nu, lu, output_unit
136 16 : INTEGER, DIMENSION(:), POINTER :: mpi_grid_dims
137 : INTEGER(KIND=C_INT), DIMENSION(3) :: k_grid, k_shift
138 16 : INTEGER, DIMENSION(:), POINTER :: kk
139 : LOGICAL :: up, use_ref_cell
140 : LOGICAL(4) :: use_so, use_symmetry, dft_plus_u_atom
141 16 : REAL(KIND=C_DOUBLE), ALLOCATABLE, DIMENSION(:) :: fun
142 16 : REAL(KIND=C_DOUBLE), ALLOCATABLE, DIMENSION(:, :) :: dion
143 : REAL(KIND=C_DOUBLE), DIMENSION(3) :: a1, a2, a3, v1, v2
144 : REAL(KIND=dp) :: al, angle1, angle2, cval, focc, &
145 : magnetization, mass, pf, rl, zeff, alpha_u, beta_u, &
146 : J0_u, J_u, U_u, occ_u, u_minus_J
147 16 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: beta, corden, ef, fe, locpot, rc, rp
148 : REAL(KIND=dp), DIMENSION(3) :: vr, vs
149 16 : REAL(KIND=dp), DIMENSION(:), POINTER :: density
150 16 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: wavefunction, wfninfo
151 : TYPE(atom_gthpot_type), POINTER :: gth_atompot
152 : TYPE(atom_upfpot_type), POINTER :: upf_pot
153 16 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
154 : TYPE(atomic_kind_type), POINTER :: atomic_kind
155 : TYPE(cell_type), POINTER :: my_cell
156 : TYPE(mp_para_env_type), POINTER :: para_env
157 : TYPE(grid_atom_type), POINTER :: atom_grid
158 : TYPE(gth_potential_type), POINTER :: gth_potential
159 16 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
160 16 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
161 : TYPE(qs_subsys_type), POINTER :: qs_subsys
162 : TYPE(section_vals_type), POINTER :: pwdft_section, pwdft_sub_section, &
163 : xc_fun, xc_section
164 : TYPE(sirius_context_handler) :: sctx
165 : TYPE(sirius_ground_state_handler) :: gs_handler
166 : TYPE(sirius_kpoint_set_handler) :: ks_handler
167 :
168 0 : CPASSERT(ASSOCIATED(pwdft_env))
169 :
170 16 : output_unit = cp_logger_get_default_io_unit()
171 : ! create context of simulation
172 16 : CALL pwdft_env_get(pwdft_env, para_env=para_env)
173 16 : sirius_mpi_comm = para_env%get_handle()
174 16 : CALL sirius_create_context(sirius_mpi_comm, sctx)
175 :
176 : ! the "fun" starts.
177 :
178 16 : CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_section, xc_input=xc_section)
179 :
180 : CALL section_vals_val_get(pwdft_section, "ignore_convergence_failure", &
181 16 : l_val=pwdft_env%ignore_convergence_failure)
182 : ! cp2k should *have* a function that return all xc_functionals. Doing
183 : ! manually is prone to errors
184 :
185 16 : IF (ASSOCIATED(xc_section)) THEN
186 16 : ifun = 0
187 30 : DO
188 46 : ifun = ifun + 1
189 46 : xc_fun => section_vals_get_subs_vals2(xc_section, i_section=ifun)
190 46 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
191 : ! Here, we do not have to check whether the functional name starts with XC_
192 : ! because we only allow the shorter form w/o XC_
193 46 : CALL sirius_add_xc_functional(sctx, "XC_"//TRIM(xc_fun%section%name))
194 : END DO
195 : END IF
196 :
197 : ! import control section
198 16 : pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "control")
199 16 : IF (ASSOCIATED(pwdft_sub_section)) THEN
200 16 : CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "control")
201 16 : CALL section_vals_val_get(pwdft_sub_section, "mpi_grid_dims", i_vals=mpi_grid_dims)
202 : END IF
203 :
204 : ! import parameters section
205 16 : pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "parameters")
206 :
207 16 : IF (ASSOCIATED(pwdft_sub_section)) THEN
208 16 : CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "parameters")
209 16 : CALL section_vals_val_get(pwdft_sub_section, "ngridk", i_vals=kk)
210 16 : k_grid(1) = kk(1)
211 16 : k_grid(2) = kk(2)
212 16 : k_grid(3) = kk(3)
213 :
214 16 : CALL section_vals_val_get(pwdft_sub_section, "shiftk", i_vals=kk)
215 16 : k_shift(1) = kk(1)
216 16 : k_shift(2) = kk(2)
217 16 : k_shift(3) = kk(3)
218 16 : CALL section_vals_val_get(pwdft_sub_section, "num_mag_dims", i_val=num_mag_dims)
219 16 : CALL section_vals_val_get(pwdft_sub_section, "use_symmetry", l_val=use_symmetry)
220 16 : CALL section_vals_val_get(pwdft_sub_section, "so_correction", l_val=use_so)
221 :
222 : ! now check if van der walls corrections are needed
223 : vdw_func = -1
224 : #ifdef __LIBVDWXC
225 16 : CALL section_vals_val_get(pwdft_sub_section, "vdw_functional", i_val=vdw_func)
226 0 : SELECT CASE (vdw_func)
227 : CASE (SIRIUS_FUNC_VDWDF)
228 0 : CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF")
229 : CASE (SIRIUS_FUNC_VDWDF2)
230 0 : CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
231 : CASE (SIRIUS_FUNC_VDWDFCX)
232 16 : CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
233 : CASE default
234 : END SELECT
235 : #endif
236 :
237 : END IF
238 :
239 : ! import mixer section
240 16 : pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "mixer")
241 16 : IF (ASSOCIATED(pwdft_sub_section)) THEN
242 16 : CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "mixer")
243 : END IF
244 :
245 : ! import settings section
246 16 : pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "settings")
247 16 : IF (ASSOCIATED(pwdft_sub_section)) THEN
248 16 : CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "settings")
249 : END IF
250 :
251 : ! import solver section
252 16 : pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "iterative_solver")
253 16 : IF (ASSOCIATED(pwdft_sub_section)) THEN
254 16 : CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "iterative_solver")
255 : END IF
256 :
257 : !
258 : ! uncomment these lines when nlcg is officially supported
259 : !
260 :
261 : ! import nlcg section
262 : ! pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "nlcg")
263 : ! IF (ASSOCIATED(pwdft_sub_section)) THEN
264 : ! CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "nlcg")
265 : ! ENDIF
266 :
267 : !CALL sirius_dump_runtime_setup(sctx, "runtime.json")
268 16 : CALL sirius_import_parameters(sctx, '{}')
269 :
270 : ! lattice vectors of the unit cell should be in [a.u.] (length is in [a.u.])
271 16 : CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
272 16 : CALL qs_subsys_get(qs_subsys, cell=my_cell, use_ref_cell=use_ref_cell)
273 64 : a1(:) = my_cell%hmat(:, 1)
274 64 : a2(:) = my_cell%hmat(:, 2)
275 64 : a3(:) = my_cell%hmat(:, 3)
276 16 : CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
277 :
278 16 : IF (use_ref_cell) THEN
279 0 : CPWARN("SIRIUS| The specified CELL_REF will be ignored for PW_DFT calculations")
280 : END IF
281 :
282 : ! set up the atomic type definitions
283 : CALL qs_subsys_get(qs_subsys, &
284 : atomic_kind_set=atomic_kind_set, &
285 : qs_kind_set=qs_kind_set, &
286 16 : particle_set=particle_set)
287 16 : nkind = SIZE(atomic_kind_set)
288 38 : DO ikind = 1, nkind
289 : CALL get_atomic_kind(atomic_kind_set(ikind), &
290 22 : name=label, element_symbol=element_symbol, mass=mass)
291 22 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
292 22 : NULLIFY (upf_pot, gth_potential)
293 22 : CALL get_qs_kind(qs_kind_set(ikind), upf_potential=upf_pot, gth_potential=gth_potential)
294 :
295 22 : IF (ASSOCIATED(upf_pot)) THEN
296 : CALL sirius_add_atom_type(sctx, label, fname=upf_pot%filename, &
297 : symbol=element_symbol, &
298 20 : mass=REAL(mass/massunit, KIND=C_DOUBLE))
299 :
300 2 : ELSEIF (ASSOCIATED(gth_potential)) THEN
301 : !
302 2 : NULLIFY (atom_grid)
303 2 : CALL allocate_grid_atom(atom_grid)
304 2 : nmesh = 929
305 2 : atom_grid%nr = nmesh
306 2 : CALL create_grid_atom(atom_grid, nmesh, 1, 1, 0, do_gapw_log)
307 8 : ALLOCATE (rp(nmesh), fun(nmesh))
308 2 : IF (atom_grid%rad(1) < atom_grid%rad(nmesh)) THEN
309 : up = .TRUE.
310 : ELSE
311 : up = .FALSE.
312 : END IF
313 : IF (up) THEN
314 0 : rp(1:nmesh) = atom_grid%rad(1:nmesh)
315 : ELSE
316 1860 : DO i = 1, nmesh
317 1860 : rp(i) = atom_grid%rad(nmesh - i + 1)
318 : END DO
319 : END IF
320 : ! add new atom type
321 : CALL sirius_add_atom_type(sctx, label, &
322 : zn=NINT(zeff + 0.001d0), &
323 : symbol=element_symbol, &
324 : mass=REAL(mass/massunit, KIND=C_DOUBLE), &
325 2 : spin_orbit=.FALSE.)
326 : !
327 720 : ALLOCATE (gth_atompot)
328 2 : CALL gth_potential_conversion(gth_potential, gth_atompot)
329 : ! set radial grid
330 1860 : fun(1:nmesh) = rp(1:nmesh)
331 2 : CALL sirius_set_atom_type_radial_grid(sctx, label, nmesh, fun(1))
332 : ! set beta-projectors
333 8 : ALLOCATE (ef(nmesh), beta(nmesh))
334 2 : ibeta = 0
335 10 : DO l = 0, 3
336 8 : IF (gth_atompot%nl(l) == 0) CYCLE
337 2 : rl = gth_atompot%rcnl(l)
338 : ! we need to multiply by r so that data transferred to sirius are r \beta(r) not beta(r)
339 1860 : ef(1:nmesh) = EXP(-0.5_dp*rp(1:nmesh)*rp(1:nmesh)/(rl*rl))
340 6 : DO i = 1, gth_atompot%nl(l)
341 2 : pf = rl**(l + 0.5_dp*(4._dp*i - 1._dp))
342 2 : j = l + 2*i - 1
343 2 : pf = SQRT(2._dp)/(pf*SQRT(gamma1(j)))
344 1860 : beta(:) = pf*rp**(l + 2*i - 2)*ef
345 2 : ibeta = ibeta + 1
346 1860 : fun(1:nmesh) = beta(1:nmesh)*rp(1:nmesh)
347 : CALL sirius_add_atom_type_radial_function(sctx, label, &
348 10 : "beta", fun(1), nmesh, l=l)
349 : END DO
350 : END DO
351 2 : DEALLOCATE (ef, beta)
352 2 : nbeta = ibeta
353 :
354 : ! nonlocal PP matrix elements
355 8 : ALLOCATE (dion(nbeta, nbeta))
356 6 : dion = 0.0_dp
357 10 : DO l = 0, 3
358 8 : IF (gth_atompot%nl(l) == 0) CYCLE
359 2 : ibeta = SUM(gth_atompot%nl(0:l - 1)) + 1
360 2 : i = ibeta + gth_atompot%nl(l) - 1
361 8 : dion(ibeta:i, ibeta:i) = gth_atompot%hnl(1:gth_atompot%nl(l), 1:gth_atompot%nl(l), l)
362 : END DO
363 2 : CALL sirius_set_atom_type_dion(sctx, label, nbeta, dion(1, 1))
364 2 : DEALLOCATE (dion)
365 :
366 : ! set non-linear core correction
367 2 : IF (gth_atompot%nlcc) THEN
368 0 : ALLOCATE (corden(nmesh), fe(nmesh), rc(nmesh))
369 0 : corden(:) = 0.0_dp
370 0 : n = gth_atompot%nexp_nlcc
371 0 : DO i = 1, n
372 0 : al = gth_atompot%alpha_nlcc(i)
373 0 : rc(:) = rp(:)/al
374 0 : fe(:) = EXP(-0.5_dp*rc(:)*rc(:))
375 0 : DO j = 1, gth_atompot%nct_nlcc(i)
376 0 : cval = gth_atompot%cval_nlcc(j, i)
377 0 : corden(:) = corden(:) + fe(:)*rc(:)**(2*j - 2)*cval
378 : END DO
379 : END DO
380 0 : fun(1:nmesh) = corden(1:nmesh)*rp(1:nmesh)
381 : CALL sirius_add_atom_type_radial_function(sctx, label, "ps_rho_core", &
382 0 : fun(1), nmesh)
383 0 : DEALLOCATE (corden, fe, rc)
384 : END IF
385 :
386 : ! local potential
387 6 : ALLOCATE (locpot(nmesh))
388 1860 : locpot(:) = 0.0_dp
389 2 : CALL atom_local_potential(locpot, gth_atompot, rp)
390 1860 : fun(1:nmesh) = locpot(1:nmesh)
391 : CALL sirius_add_atom_type_radial_function(sctx, label, "vloc", &
392 2 : fun(1), nmesh)
393 2 : DEALLOCATE (locpot)
394 : !
395 2 : NULLIFY (density, wavefunction, wfninfo)
396 : CALL calculate_atomic_orbitals(atomic_kind_set(ikind), qs_kind_set(ikind), &
397 : density=density, wavefunction=wavefunction, &
398 2 : wfninfo=wfninfo, agrid=atom_grid)
399 :
400 : ! set the atomic radial functions
401 6 : DO iwf = 1, SIZE(wavefunction, 2)
402 4 : focc = wfninfo(1, iwf)
403 4 : l = NINT(wfninfo(2, iwf))
404 : ! we can not easily get the principal quantum number
405 4 : nu = -1
406 4 : IF (up) THEN
407 0 : fun(1:nmesh) = wavefunction(1:nmesh, iwf)*rp(i)
408 : ELSE
409 3720 : DO i = 1, nmesh
410 3720 : fun(i) = wavefunction(nmesh - i + 1, iwf)*rp(i)
411 : END DO
412 : END IF
413 : CALL sirius_add_atom_type_radial_function(sctx, &
414 : label, "ps_atomic_wf", &
415 6 : fun(1), nmesh, l=l, occ=REAL(focc, KIND=C_DOUBLE), n=nu)
416 : END DO
417 :
418 : ! set total charge density of a free atom (to compute initial rho(r))
419 2 : IF (up) THEN
420 0 : fun(1:nmesh) = fourpi*density(1:nmesh)*atom_grid%rad(1:nmesh)**2
421 : ELSE
422 1860 : DO i = 1, nmesh
423 1860 : fun(i) = fourpi*density(nmesh - i + 1)*atom_grid%rad(nmesh - i + 1)**2
424 : END DO
425 : END IF
426 : CALL sirius_add_atom_type_radial_function(sctx, label, "ps_rho_total", &
427 2 : fun(1), nmesh)
428 :
429 2 : IF (ASSOCIATED(density)) DEALLOCATE (density)
430 2 : IF (ASSOCIATED(wavefunction)) DEALLOCATE (wavefunction)
431 2 : IF (ASSOCIATED(wfninfo)) DEALLOCATE (wfninfo)
432 :
433 2 : CALL deallocate_grid_atom(atom_grid)
434 2 : DEALLOCATE (rp, fun)
435 2 : DEALLOCATE (gth_atompot)
436 : !
437 : ELSE
438 : CALL cp_abort(__LOCATION__, &
439 0 : "CP2K/SIRIUS: atomic kind needs UPF or GTH potential definition")
440 : END IF
441 :
442 : CALL get_qs_kind(qs_kind_set(ikind), &
443 : dft_plus_u_atom=dft_plus_u_atom, &
444 : l_of_dft_plus_u=lu, &
445 : n_of_dft_plus_u=nu, &
446 : u_minus_j_target=u_minus_j, &
447 : U_of_dft_plus_u=U_u, &
448 : J_of_dft_plus_u=J_u, &
449 : alpha_of_dft_plus_u=alpha_u, &
450 : beta_of_dft_plus_u=beta_u, &
451 : J0_of_dft_plus_u=J0_u, &
452 22 : occupation_of_dft_plus_u=occ_u)
453 :
454 60 : IF (dft_plus_u_atom) THEN
455 0 : IF (nu < 1) THEN
456 0 : CPABORT("CP2K/SIRIUS (hubbard): principal quantum number not specified")
457 : END IF
458 :
459 0 : IF (lu < 0) THEN
460 0 : CPABORT("CP2K/SIRIUS (hubbard): l can not be negative.")
461 : END IF
462 :
463 0 : IF (occ_u < 0.0) THEN
464 0 : CPABORT("CP2K/SIRIUS (hubbard): the occupation number can not be negative.")
465 : END IF
466 :
467 0 : IF (ABS(u_minus_j) < 1e-8) THEN
468 : CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
469 0 : occ_u, U_u, J_u, alpha_u, beta_u, J0_u)
470 : ELSE
471 : CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
472 0 : occ_u, u_minus_j, 0.0_dp, alpha_u, beta_u, J0_u)
473 : END IF
474 : END IF
475 :
476 : END DO
477 :
478 : ! add atoms to the unit cell
479 : ! WARNING: sirius accepts only fractional coordinates;
480 16 : natom = SIZE(particle_set)
481 50 : DO iatom = 1, natom
482 136 : vr(1:3) = particle_set(iatom)%r(1:3)
483 34 : CALL real_to_scaled(vs, vr, my_cell)
484 34 : atomic_kind => particle_set(iatom)%atomic_kind
485 34 : ikind = atomic_kind%kind_number
486 34 : CALL get_atomic_kind(atomic_kind, name=label)
487 34 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, magnetization=magnetization)
488 : ! angle of magnetization might come from input Atom x y z mx my mz
489 : ! or as an angle?
490 : ! Answer : SIRIUS only accept the magnetization as mx, my, mz
491 34 : IF (num_mag_dims .EQ. 3) THEN
492 2 : angle1 = 0.0_dp
493 2 : angle2 = 0.0_dp
494 2 : v1(1) = magnetization*SIN(angle1)*COS(angle2)
495 2 : v1(2) = magnetization*SIN(angle1)*SIN(angle2)
496 2 : v1(3) = magnetization*COS(angle1)
497 : ELSE
498 32 : v1 = 0._dp
499 32 : v1(3) = magnetization
500 : END IF
501 34 : v2(1:3) = vs(1:3)
502 84 : CALL sirius_add_atom(sctx, label, v2(1), v1(1))
503 : END DO
504 :
505 16 : CALL sirius_set_mpi_grid_dims(sctx, 2, mpi_grid_dims)
506 :
507 : ! initialize global variables/indices/arrays/etc. of the simulation
508 16 : CALL sirius_initialize_context(sctx)
509 :
510 : ! strictly speaking the parameter use_symmetry is initialized at the
511 : ! beginning but it does no harm to do it that way
512 16 : IF (use_symmetry) THEN
513 14 : CALL sirius_create_kset_from_grid(sctx, k_grid(1), k_shift(1), use_symmetry=.TRUE., kset_handler=ks_handler)
514 : ELSE
515 2 : CALL sirius_create_kset_from_grid(sctx, k_grid(1), k_shift(1), use_symmetry=.FALSE., kset_handler=ks_handler)
516 : END IF
517 : ! create ground-state class
518 16 : CALL sirius_create_ground_state(ks_handler, gs_handler)
519 :
520 16 : CALL pwdft_env_set(pwdft_env, sctx=sctx, gs_handler=gs_handler, ks_handler=ks_handler)
521 : #endif
522 32 : END SUBROUTINE cp_sirius_create_env
523 :
524 : !***************************************************************************************************
525 : !> \brief ...
526 : !> \param pwdft_env ...
527 : !> \param
528 : !> \par History
529 : !> 07.2018 Update the Sirius environment
530 : !> \author JHU
531 : ! **************************************************************************************************
532 16 : SUBROUTINE cp_sirius_update_context(pwdft_env)
533 : TYPE(pwdft_environment_type), POINTER :: pwdft_env
534 :
535 : INTEGER :: iatom, natom
536 : REAL(KIND=C_DOUBLE), DIMENSION(3) :: a1, a2, a3, v2
537 : REAL(KIND=dp), DIMENSION(3) :: vr, vs
538 : TYPE(cell_type), POINTER :: my_cell
539 16 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
540 : TYPE(qs_subsys_type), POINTER :: qs_subsys
541 : TYPE(sirius_context_handler) :: sctx
542 : TYPE(sirius_ground_state_handler) :: gs_handler
543 :
544 0 : CPASSERT(ASSOCIATED(pwdft_env))
545 16 : CALL pwdft_env_get(pwdft_env, sctx=sctx, gs_handler=gs_handler)
546 :
547 : ! get current positions and lattice vectors
548 16 : CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
549 :
550 : ! lattice vectors of the unit cell should be in [a.u.] (length is in [a.u.])
551 16 : CALL qs_subsys_get(qs_subsys, cell=my_cell)
552 64 : a1(:) = my_cell%hmat(:, 1)
553 64 : a2(:) = my_cell%hmat(:, 2)
554 64 : a3(:) = my_cell%hmat(:, 3)
555 16 : CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
556 :
557 : ! new atomic positions
558 16 : CALL qs_subsys_get(qs_subsys, particle_set=particle_set)
559 16 : natom = SIZE(particle_set)
560 50 : DO iatom = 1, natom
561 136 : vr(1:3) = particle_set(iatom)%r(1:3)
562 34 : CALL real_to_scaled(vs, vr, my_cell)
563 34 : v2(1:3) = vs(1:3)
564 50 : CALL sirius_set_atom_position(sctx, iatom, v2(1))
565 : END DO
566 :
567 : ! update ground-state class
568 16 : CALL sirius_update_ground_state(gs_handler)
569 :
570 16 : CALL pwdft_env_set(pwdft_env, sctx=sctx, gs_handler=gs_handler)
571 :
572 16 : END SUBROUTINE cp_sirius_update_context
573 :
574 : ! **************************************************************************************************
575 : !> \brief ...
576 : !> \param sctx ...
577 : !> \param section ...
578 : !> \param section_name ...
579 : ! **************************************************************************************************
580 80 : SUBROUTINE cp_sirius_fill_in_section(sctx, section, section_name)
581 : TYPE(sirius_context_handler), INTENT(INOUT) :: sctx
582 : TYPE(section_vals_type), POINTER :: section
583 : CHARACTER(*), INTENT(in) :: section_name
584 :
585 : CHARACTER(len=256), TARGET :: option_name
586 : CHARACTER(len=4096) :: description, usage
587 80 : CHARACTER(len=80), DIMENSION(:), POINTER :: tmp
588 : CHARACTER(len=80), TARGET :: str
589 : INTEGER :: ctype, elem, ic, j
590 80 : INTEGER, DIMENSION(:), POINTER :: ivals
591 : INTEGER, TARGET :: enum_length, ival, length, &
592 : num_possible_values, number_of_options
593 : LOGICAL :: explicit
594 80 : LOGICAL, DIMENSION(:), POINTER :: lvals
595 : LOGICAL, TARGET :: found, lval
596 80 : REAL(kind=dp), DIMENSION(:), POINTER :: rvals
597 : REAL(kind=dp), TARGET :: rval
598 :
599 80 : NULLIFY (rvals)
600 80 : NULLIFY (ivals)
601 80 : CALL sirius_option_get_section_length(section_name, number_of_options)
602 :
603 1696 : DO elem = 1, number_of_options
604 1616 : option_name = ''
605 : CALL sirius_option_get_info(section_name, &
606 : elem, &
607 : option_name, &
608 : 256, &
609 : ctype, &
610 : num_possible_values, &
611 : enum_length, &
612 : description, &
613 : 4096, &
614 : usage, &
615 1616 : 4096)
616 1696 : IF ((option_name /= 'memory_usage') .AND. (option_name /= 'xc_functionals') .AND. (option_name /= 'vk')) THEN
617 1584 : CALL section_vals_val_get(section, option_name, explicit=found)
618 1584 : IF (found) THEN
619 128 : SELECT CASE (ctype)
620 : CASE (SIRIUS_INTEGER_TYPE)
621 128 : CALL section_vals_val_get(section, option_name, i_val=ival)
622 128 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(ival))
623 : CASE (SIRIUS_NUMBER_TYPE)
624 104 : CALL section_vals_val_get(section, option_name, r_val=rval)
625 104 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(rval))
626 : CASE (SIRIUS_LOGICAL_TYPE)
627 24 : CALL section_vals_val_get(section, option_name, l_val=lval)
628 24 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(lval))
629 : CASE (SIRIUS_STRING_TYPE) ! string nightmare
630 100 : str = ''
631 100 : CALL section_vals_val_get(section, option_name, explicit=explicit, c_val=str)
632 100 : str = TRIM(ADJUSTL(str))
633 8100 : DO j = 1, LEN(str)
634 8000 : ic = ICHAR(str(j:j))
635 8100 : IF (ic >= 65 .AND. ic < 90) str(j:j) = CHAR(ic + 32)
636 : END DO
637 :
638 100 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(str), max_length=LEN_TRIM(str))
639 : CASE (SIRIUS_INTEGER_ARRAY_TYPE)
640 16 : CALL section_vals_val_get(section, option_name, i_vals=ivals)
641 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(ivals(1)), &
642 16 : max_length=num_possible_values)
643 : CASE (SIRIUS_NUMBER_ARRAY_TYPE)
644 0 : CALL section_vals_val_get(section, option_name, r_vals=rvals)
645 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(rvals(1)), &
646 0 : max_length=num_possible_values)
647 : CASE (SIRIUS_LOGICAL_ARRAY_TYPE)
648 0 : CALL section_vals_val_get(section, option_name, l_vals=lvals)
649 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(lvals(1)), &
650 0 : max_length=num_possible_values)
651 : CASE (SIRIUS_STRING_ARRAY_TYPE)
652 0 : CALL section_vals_val_get(section, option_name, explicit=explicit, n_rep_val=length)
653 372 : DO j = 1, length
654 0 : str = ''
655 0 : CALL section_vals_val_get(section, option_name, i_rep_val=j, explicit=explicit, c_vals=tmp)
656 0 : str = TRIM(ADJUSTL(tmp(j)))
657 : CALL sirius_option_set(sctx, section_name, option_name, ctype, C_LOC(str), &
658 0 : max_length=LEN_TRIM(str), append=.TRUE.)
659 : END DO
660 : CASE DEFAULT
661 : END SELECT
662 : END IF
663 : END IF
664 : END DO
665 80 : END SUBROUTINE cp_sirius_fill_in_section
666 :
667 : !***************************************************************************************************
668 : !> \brief ...
669 : !> \param pwdft_env ...
670 : !> \param calculate_forces ...
671 : !> \param calculate_stress_tensor ...
672 : !> \param
673 : !> \par History
674 : !> 07.2018 start the Sirius library
675 : !> \author JHU
676 : ! **************************************************************************************************
677 16 : SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_tensor)
678 : TYPE(pwdft_environment_type), INTENT(INOUT), &
679 : POINTER :: pwdft_env
680 : LOGICAL, INTENT(IN) :: calculate_forces, calculate_stress_tensor
681 :
682 : INTEGER :: iw, n1, n2
683 : LOGICAL :: do_print, gs_converged
684 : REAL(KIND=C_DOUBLE) :: etotal
685 16 : REAL(KIND=C_DOUBLE), ALLOCATABLE, DIMENSION(:, :) :: cforces
686 : REAL(KIND=C_DOUBLE), DIMENSION(3, 3) :: cstress
687 : REAL(KIND=dp), DIMENSION(3, 3) :: stress
688 16 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: forces
689 : TYPE(cp_logger_type), POINTER :: logger
690 : TYPE(pwdft_energy_type), POINTER :: energy
691 : TYPE(section_vals_type), POINTER :: print_section, pwdft_input
692 : TYPE(sirius_ground_state_handler) :: gs_handler
693 :
694 0 : CPASSERT(ASSOCIATED(pwdft_env))
695 :
696 16 : NULLIFY (logger)
697 16 : logger => cp_get_default_logger()
698 16 : iw = cp_logger_get_default_io_unit(logger)
699 :
700 16 : CALL pwdft_env_get(pwdft_env=pwdft_env, gs_handler=gs_handler)
701 16 : CALL sirius_find_ground_state(gs_handler, converged=gs_converged)
702 :
703 16 : IF (gs_converged) THEN
704 16 : IF (iw > 0) WRITE (iw, '(A)') "CP2K/SIRIUS: ground state is converged"
705 : ELSE
706 0 : IF (pwdft_env%ignore_convergence_failure) THEN
707 0 : IF (iw > 0) WRITE (iw, '(A)') "CP2K/SIRIUS Warning: ground state is not converged"
708 : ELSE
709 0 : CPABORT("CP2K/SIRIUS (ground state): SIRIUS did not converge.")
710 : END IF
711 : END IF
712 16 : IF (iw > 0) CALL m_flush(iw)
713 :
714 16 : CALL pwdft_env_get(pwdft_env=pwdft_env, energy=energy)
715 : etotal = 0.0_C_DOUBLE
716 :
717 16 : CALL sirius_get_energy(gs_handler, 'band-gap', etotal)
718 16 : energy%band_gap = etotal
719 :
720 : etotal = 0.0_C_DOUBLE
721 16 : CALL sirius_get_energy(gs_handler, 'total', etotal)
722 16 : energy%etotal = etotal
723 :
724 : ! extract entropy (TS returned by sirius is always negative, sign
725 : ! convention in QE)
726 : etotal = 0.0_C_DOUBLE
727 16 : CALL sirius_get_energy(gs_handler, 'demet', etotal)
728 16 : energy%entropy = -etotal
729 :
730 16 : IF (calculate_forces) THEN
731 12 : CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)
732 12 : n1 = SIZE(forces, 1)
733 12 : n2 = SIZE(forces, 2)
734 :
735 48 : ALLOCATE (cforces(n2, n1))
736 132 : cforces = 0.0_C_DOUBLE
737 12 : CALL sirius_get_forces(gs_handler, 'total', cforces)
738 : ! Sirius computes the forces but cp2k use the gradient everywhere
739 : ! so a minus sign is needed.
740 : ! note also that sirius and cp2k store the forces transpose to each other
741 : ! sirius : forces(coordinates, atoms)
742 : ! cp2k : forces(atoms, coordinates)
743 138 : forces = -TRANSPOSE(cforces(:, :))
744 12 : DEALLOCATE (cforces)
745 : END IF
746 :
747 16 : IF (calculate_stress_tensor) THEN
748 0 : cstress = 0.0_C_DOUBLE
749 0 : CALL sirius_get_stress_tensor(gs_handler, 'total', cstress)
750 0 : stress(1:3, 1:3) = cstress(1:3, 1:3)
751 0 : CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress)
752 : END IF
753 :
754 16 : CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_input)
755 16 : print_section => section_vals_get_subs_vals(pwdft_input, "PRINT")
756 16 : CALL section_vals_get(print_section, explicit=do_print)
757 16 : IF (do_print) THEN
758 2 : CALL cp_sirius_print_results(pwdft_env, print_section)
759 : END IF
760 32 : END SUBROUTINE cp_sirius_energy_force
761 :
762 : !***************************************************************************************************
763 : !> \brief ...
764 : !> \param pwdft_env ...
765 : !> \param print_section ...
766 : !> \param
767 : !> \par History
768 : !> 12.2019 init
769 : !> \author JHU
770 : ! **************************************************************************************************
771 2 : SUBROUTINE cp_sirius_print_results(pwdft_env, print_section)
772 : TYPE(pwdft_environment_type), INTENT(INOUT), &
773 : POINTER :: pwdft_env
774 : TYPE(section_vals_type), POINTER :: print_section
775 :
776 : CHARACTER(LEN=default_string_length) :: my_act, my_pos
777 : INTEGER :: i, ik, iounit, ispn, iterstep, iv, iw, &
778 : nbands, nhist, nkpts, nspins
779 : INTEGER(KIND=C_INT) :: cint
780 : LOGICAL :: append, dos, ionode
781 : REAL(KIND=C_DOUBLE) :: creal
782 2 : REAL(KIND=C_DOUBLE), ALLOCATABLE, DIMENSION(:) :: slist
783 : REAL(KIND=dp) :: de, e_fermi(2), emax, emin, eval
784 2 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wkpt
785 2 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ehist, hist, occval
786 2 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: energies, occupations
787 : TYPE(cp_logger_type), POINTER :: logger
788 : TYPE(sirius_context_handler) :: sctx
789 : TYPE(sirius_ground_state_handler) :: gs_handler
790 : TYPE(sirius_kpoint_set_handler) :: ks_handler
791 :
792 2 : NULLIFY (logger)
793 4 : logger => cp_get_default_logger()
794 : ionode = logger%para_env%is_source()
795 2 : iounit = cp_logger_get_default_io_unit(logger)
796 :
797 : ! Density of States
798 2 : dos = BTEST(cp_print_key_should_output(logger%iter_info, print_section, "DOS"), cp_p_file)
799 2 : IF (dos) THEN
800 2 : CALL pwdft_env_get(pwdft_env, ks_handler=ks_handler)
801 2 : CALL pwdft_env_get(pwdft_env, gs_handler=gs_handler)
802 2 : CALL pwdft_env_get(pwdft_env, sctx=sctx)
803 :
804 2 : CALL section_vals_val_get(print_section, "DOS%DELTA_E", r_val=de)
805 2 : CALL section_vals_val_get(print_section, "DOS%APPEND", l_val=append)
806 :
807 2 : CALL sirius_get_num_kpoints(ks_handler, cint)
808 2 : nkpts = cint
809 2 : CALL sirius_get_parameters(sctx, num_bands=cint)
810 2 : nbands = cint
811 2 : CALL sirius_get_parameters(sctx, num_spins=cint)
812 2 : nspins = cint
813 2 : e_fermi(:) = 0.0_dp
814 10 : ALLOCATE (energies(nbands, nspins, nkpts))
815 442 : energies = 0.0_dp
816 8 : ALLOCATE (occupations(nbands, nspins, nkpts))
817 442 : occupations = 0.0_dp
818 6 : ALLOCATE (wkpt(nkpts))
819 6 : ALLOCATE (slist(nbands))
820 10 : DO ik = 1, nkpts
821 8 : CALL sirius_get_kpoint_properties(ks_handler, ik, creal)
822 10 : wkpt(ik) = creal
823 : END DO
824 10 : DO ik = 1, nkpts
825 26 : DO ispn = 1, nspins
826 16 : CALL sirius_get_band_energies(ks_handler, ik, ispn, slist)
827 432 : energies(1:nbands, ispn, ik) = slist(1:nbands)
828 16 : CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist)
829 440 : occupations(1:nbands, ispn, ik) = slist(1:nbands)
830 : END DO
831 : END DO
832 442 : emin = MINVAL(energies)
833 442 : emax = MAXVAL(energies)
834 2 : nhist = NINT((emax - emin)/de) + 1
835 16 : ALLOCATE (hist(nhist, nspins), occval(nhist, nspins), ehist(nhist, nspins))
836 16110 : hist = 0.0_dp
837 16110 : occval = 0.0_dp
838 16110 : ehist = 0.0_dp
839 :
840 10 : DO ik = 1, nkpts
841 26 : DO ispn = 1, nspins
842 440 : DO i = 1, nbands
843 416 : eval = energies(i, ispn, ik) - emin
844 416 : iv = NINT(eval/de) + 1
845 416 : CPASSERT((iv > 0) .AND. (iv <= nhist))
846 416 : hist(iv, ispn) = hist(iv, ispn) + wkpt(ik)
847 432 : occval(iv, ispn) = occval(iv, ispn) + wkpt(ik)*occupations(i, ispn, ik)
848 : END DO
849 : END DO
850 : END DO
851 16110 : hist = hist/REAL(nbands, KIND=dp)
852 8054 : DO i = 1, nhist
853 24158 : ehist(i, 1:nspins) = emin + (i - 1)*de
854 : END DO
855 :
856 2 : iterstep = logger%iter_info%iteration(logger%iter_info%n_rlevel)
857 2 : my_act = "WRITE"
858 2 : IF (append .AND. iterstep > 1) THEN
859 0 : my_pos = "APPEND"
860 : ELSE
861 2 : my_pos = "REWIND"
862 : END IF
863 :
864 : iw = cp_print_key_unit_nr(logger, print_section, "DOS", &
865 : extension=".dos", file_position=my_pos, file_action=my_act, &
866 2 : file_form="FORMATTED")
867 2 : IF (iw > 0) THEN
868 1 : IF (nspins == 2) THEN
869 : WRITE (UNIT=iw, FMT="(T2,A,I0,A,2F12.6)") &
870 1 : "# DOS at iteration step i = ", iterstep, ", E_Fermi[a.u.] = ", e_fermi(1:2)
871 1 : WRITE (UNIT=iw, FMT="(T2,A, A)") " Energy[a.u.] Alpha_Density Occupation", &
872 2 : " Beta_Density Occupation"
873 : ELSE
874 : WRITE (UNIT=iw, FMT="(T2,A,I0,A,F12.6)") &
875 0 : "# DOS at iteration step i = ", iterstep, ", E_Fermi[a.u.] = ", e_fermi(1)
876 0 : WRITE (UNIT=iw, FMT="(T2,A)") " Energy[a.u.] Density Occupation"
877 : END IF
878 4027 : DO i = 1, nhist
879 4026 : eval = emin + (i - 1)*de
880 4027 : IF (nspins == 2) THEN
881 4026 : WRITE (UNIT=iw, FMT="(F15.8,4F15.4)") eval, hist(i, 1), occval(i, 1), &
882 8052 : hist(i, 2), occval(i, 2)
883 : ELSE
884 0 : WRITE (UNIT=iw, FMT="(F15.8,2F15.4)") eval, hist(i, 1), occval(i, 1)
885 : END IF
886 : END DO
887 : END IF
888 2 : CALL cp_print_key_finished_output(iw, logger, print_section, "DOS")
889 :
890 2 : DEALLOCATE (energies, occupations, wkpt, slist)
891 4 : DEALLOCATE (hist, occval, ehist)
892 : END IF
893 4 : END SUBROUTINE cp_sirius_print_results
894 :
895 : END MODULE sirius_interface
896 :
897 : #else
898 :
899 : !***************************************************************************************************
900 : !> \brief Empty implementation in case SIRIUS is not compiled in.
901 : !***************************************************************************************************
902 : MODULE sirius_interface
903 : USE pwdft_environment_types, ONLY: pwdft_environment_type
904 : #include "./base/base_uses.f90"
905 :
906 : IMPLICIT NONE
907 : PRIVATE
908 :
909 : PUBLIC :: cp_sirius_init, cp_sirius_finalize
910 : PUBLIC :: cp_sirius_create_env, cp_sirius_energy_force, cp_sirius_update_context
911 :
912 : CONTAINS
913 :
914 : ! **************************************************************************************************
915 : !> \brief Empty implementation in case SIRIUS is not compiled in.
916 : ! **************************************************************************************************
917 : SUBROUTINE cp_sirius_init()
918 : END SUBROUTINE cp_sirius_init
919 :
920 : ! **************************************************************************************************
921 : !> \brief Empty implementation in case SIRIUS is not compiled in.
922 : ! **************************************************************************************************
923 : SUBROUTINE cp_sirius_finalize()
924 : END SUBROUTINE cp_sirius_finalize
925 :
926 : ! **************************************************************************************************
927 : !> \brief Empty implementation in case SIRIUS is not compiled in.
928 : !> \param pwdft_env ...
929 : ! **************************************************************************************************
930 : SUBROUTINE cp_sirius_create_env(pwdft_env)
931 : TYPE(pwdft_environment_type), POINTER :: pwdft_env
932 :
933 : MARK_USED(pwdft_env)
934 : CPABORT("Sirius library is missing")
935 : END SUBROUTINE cp_sirius_create_env
936 :
937 : ! **************************************************************************************************
938 : !> \brief Empty implementation in case SIRIUS is not compiled in.
939 : !> \param pwdft_env ...
940 : !> \param calculate_forces ...
941 : !> \param calculate_stress ...
942 : ! **************************************************************************************************
943 : SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress)
944 : TYPE(pwdft_environment_type), POINTER :: pwdft_env
945 : LOGICAL :: calculate_forces, calculate_stress
946 :
947 : MARK_USED(pwdft_env)
948 : MARK_USED(calculate_forces)
949 : MARK_USED(calculate_stress)
950 : CPABORT("Sirius library is missing")
951 : END SUBROUTINE cp_sirius_energy_force
952 :
953 : ! **************************************************************************************************
954 : !> \brief Empty implementation in case SIRIUS is not compiled in.
955 : !> \param pwdft_env ...
956 : ! **************************************************************************************************
957 : SUBROUTINE cp_sirius_update_context(pwdft_env)
958 : TYPE(pwdft_environment_type), POINTER :: pwdft_env
959 :
960 : MARK_USED(pwdft_env)
961 : CPABORT("Sirius library is missing")
962 : END SUBROUTINE cp_sirius_update_context
963 :
964 : END MODULE sirius_interface
965 :
966 : #endif
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