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sirius_interface.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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)
16 USE iso_c_binding, ONLY: c_double,&
17 c_int,&
18 c_loc
22 USE atom_upf, ONLY: atom_upfpot_type
26 USE cell_types, ONLY: cell_type,&
31 USE cp_output_handling, ONLY: cp_p_file,&
45 USE kinds, ONLY: default_string_length,&
46 dp
47 USE machine, ONLY: m_flush
48 USE mathconstants, ONLY: fourpi,&
49 gamma1
52 USE physcon, ONLY: massunit
61 USE qs_kind_types, ONLY: get_qs_kind,&
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
94
95CONTAINS
96
97!***************************************************************************************************
98!> \brief ...
99!> \param
100!> \par History
101!> 07.2018 start the Sirius library
102!> \author JHU
103! **************************************************************************************************
104 SUBROUTINE cp_sirius_init()
105 CALL sirius_initialize(.false.)
106 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 SUBROUTINE cp_sirius_finalize()
116 CALL sirius_finalize(.false., .false., .false.)
117 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 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 INTEGER, DIMENSION(:), POINTER :: mpi_grid_dims
137 INTEGER(KIND=C_INT), DIMENSION(3) :: k_grid, k_shift
138 INTEGER, DIMENSION(:), POINTER :: kk
139 LOGICAL :: up, use_ref_cell
140 LOGICAL(4) :: use_so, use_symmetry, dft_plus_u_atom
141 REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:) :: fun
142 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 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: beta, corden, ef, fe, locpot, rc, rp
148 REAL(KIND=dp), DIMENSION(3) :: vr, vs, j_t
149 REAL(KIND=dp), DIMENSION(:), POINTER :: density
150 REAL(KIND=dp), DIMENSION(:, :), POINTER :: wavefunction, wfninfo
151 TYPE(atom_gthpot_type), POINTER :: gth_atompot
152 TYPE(atom_upfpot_type), POINTER :: upf_pot
153 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 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
160 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 cpassert(ASSOCIATED(pwdft_env))
169
170 output_unit = cp_logger_get_default_io_unit()
171 ! create context of simulation
172 CALL pwdft_env_get(pwdft_env, para_env=para_env)
173 sirius_mpi_comm = para_env%get_handle()
174 CALL sirius_create_context(sirius_mpi_comm, sctx)
175
176! the "fun" starts.
177
178 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 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 IF (ASSOCIATED(xc_section)) THEN
186 ifun = 0
187 DO
188 ifun = ifun + 1
189 xc_fun => section_vals_get_subs_vals2(xc_section, i_section=ifun)
190 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 CALL sirius_add_xc_functional(sctx, "XC_"//trim(xc_fun%section%name))
194 END DO
195 END IF
196
197 ! import control section
198 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "control")
199 IF (ASSOCIATED(pwdft_sub_section)) THEN
200 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "control")
201 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 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "parameters")
206
207 IF (ASSOCIATED(pwdft_sub_section)) THEN
208 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "parameters")
209 CALL section_vals_val_get(pwdft_sub_section, "ngridk", i_vals=kk)
210 k_grid(1) = kk(1)
211 k_grid(2) = kk(2)
212 k_grid(3) = kk(3)
213
214 CALL section_vals_val_get(pwdft_sub_section, "shiftk", i_vals=kk)
215 k_shift(1) = kk(1)
216 k_shift(2) = kk(2)
217 k_shift(3) = kk(3)
218 CALL section_vals_val_get(pwdft_sub_section, "num_mag_dims", i_val=num_mag_dims)
219 CALL section_vals_val_get(pwdft_sub_section, "use_symmetry", l_val=use_symmetry)
220 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 CALL section_vals_val_get(pwdft_sub_section, "vdw_functional", i_val=vdw_func)
226 SELECT CASE (vdw_func)
227 CASE (sirius_func_vdwdf)
228 CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF")
229 CASE (sirius_func_vdwdf2)
230 CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
232 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 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "mixer")
241 IF (ASSOCIATED(pwdft_sub_section)) THEN
242 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "mixer")
243 END IF
244
245! import settings section
246 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "settings")
247 IF (ASSOCIATED(pwdft_sub_section)) THEN
248 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "settings")
249 END IF
250
251 ! import solver section
252 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "iterative_solver")
253 IF (ASSOCIATED(pwdft_sub_section)) THEN
254 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "iterative_solver")
255 END IF
256
257#if defined(__SIRIUS_DFTD4)
258 ! import dftd3 and dftd4 section
259 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd4")
260 IF (ASSOCIATED(pwdft_sub_section)) THEN
261 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd4")
262 END IF
263
264 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd3")
265 IF (ASSOCIATED(pwdft_sub_section)) THEN
266 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd3")
267 END IF
268#endif
269
270 !
271 ! uncomment these lines when nlcg is officially supported
272 !
273#if defined(__SIRIUS_NLCG)
274 ! import nlcg section
275 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "nlcg")
276 IF (ASSOCIATED(pwdft_sub_section)) THEN
277 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "nlcg")
278 END IF
279#endif
280
281#if defined(__SIRIUS_VCSQNM)
282 pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "vcsqnm")
283 IF (ASSOCIATED(pwdft_sub_section)) THEN
284 CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "vcsqnm")
285 END IF
286#endif
287
288 !CALL sirius_dump_runtime_setup(sctx, "runtime.json")
289 CALL sirius_import_parameters(sctx, '{}')
290
291! lattice vectors of the unit cell should be in [a.u.] (length is in [a.u.])
292 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
293 CALL qs_subsys_get(qs_subsys, cell=my_cell, use_ref_cell=use_ref_cell)
294 a1(:) = my_cell%hmat(:, 1)
295 a2(:) = my_cell%hmat(:, 2)
296 a3(:) = my_cell%hmat(:, 3)
297 CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
298
299 IF (use_ref_cell) THEN
300 cpwarn("SIRIUS| The specified CELL_REF will be ignored for PW_DFT calculations")
301 END IF
302
303! set up the atomic type definitions
304 CALL qs_subsys_get(qs_subsys, &
305 atomic_kind_set=atomic_kind_set, &
306 qs_kind_set=qs_kind_set, &
307 particle_set=particle_set)
308 nkind = SIZE(atomic_kind_set)
309 DO ikind = 1, nkind
310 CALL get_atomic_kind(atomic_kind_set(ikind), &
311 name=label, element_symbol=element_symbol, mass=mass)
312 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
313 NULLIFY (upf_pot, gth_potential)
314 CALL get_qs_kind(qs_kind_set(ikind), upf_potential=upf_pot, gth_potential=gth_potential)
315
316 IF (ASSOCIATED(upf_pot)) THEN
317 CALL sirius_add_atom_type(sctx, label, fname=upf_pot%filename, &
318 symbol=element_symbol, &
319 mass=real(mass/massunit, kind=c_double))
320
321 ELSEIF (ASSOCIATED(gth_potential)) THEN
322!
323 NULLIFY (atom_grid)
324 CALL allocate_grid_atom(atom_grid)
325 nmesh = 929
326 atom_grid%nr = nmesh
327 CALL create_grid_atom(atom_grid, nmesh, 1, 1, 0, do_gapw_log)
328 ALLOCATE (rp(nmesh), fun(nmesh))
329 IF (atom_grid%rad(1) < atom_grid%rad(nmesh)) THEN
330 up = .true.
331 ELSE
332 up = .false.
333 END IF
334 IF (up) THEN
335 rp(1:nmesh) = atom_grid%rad(1:nmesh)
336 ELSE
337 DO i = 1, nmesh
338 rp(i) = atom_grid%rad(nmesh - i + 1)
339 END DO
340 END IF
341! add new atom type
342 CALL sirius_add_atom_type(sctx, label, &
343 zn=nint(zeff + 0.001d0), &
344 symbol=element_symbol, &
345 mass=real(mass/massunit, kind=c_double), &
346 spin_orbit=.false.)
347!
348 ALLOCATE (gth_atompot)
349 CALL gth_potential_conversion(gth_potential, gth_atompot)
350! set radial grid
351 fun(1:nmesh) = rp(1:nmesh)
352 CALL sirius_set_atom_type_radial_grid(sctx, label, nmesh, fun(1))
353! set beta-projectors
354 ALLOCATE (ef(nmesh), beta(nmesh))
355 ibeta = 0
356 DO l = 0, 3
357 IF (gth_atompot%nl(l) == 0) cycle
358 rl = gth_atompot%rcnl(l)
359! we need to multiply by r so that data transferred to sirius are r \beta(r) not beta(r)
360 ef(1:nmesh) = exp(-0.5_dp*rp(1:nmesh)*rp(1:nmesh)/(rl*rl))
361 DO i = 1, gth_atompot%nl(l)
362 pf = rl**(l + 0.5_dp*(4._dp*i - 1._dp))
363 j = l + 2*i - 1
364 pf = sqrt(2._dp)/(pf*sqrt(gamma1(j)))
365 beta(:) = pf*rp**(l + 2*i - 2)*ef
366 ibeta = ibeta + 1
367 fun(1:nmesh) = beta(1:nmesh)*rp(1:nmesh)
368 CALL sirius_add_atom_type_radial_function(sctx, label, &
369 "beta", fun(1), nmesh, l=l)
370 END DO
371 END DO
372 DEALLOCATE (ef, beta)
373 nbeta = ibeta
374
375! nonlocal PP matrix elements
376 ALLOCATE (dion(nbeta, nbeta))
377 dion = 0.0_dp
378 DO l = 0, 3
379 IF (gth_atompot%nl(l) == 0) cycle
380 ibeta = sum(gth_atompot%nl(0:l - 1)) + 1
381 i = ibeta + gth_atompot%nl(l) - 1
382 dion(ibeta:i, ibeta:i) = gth_atompot%hnl(1:gth_atompot%nl(l), 1:gth_atompot%nl(l), l)
383 END DO
384 CALL sirius_set_atom_type_dion(sctx, label, nbeta, dion(1, 1))
385 DEALLOCATE (dion)
386
387! set non-linear core correction
388 IF (gth_atompot%nlcc) THEN
389 ALLOCATE (corden(nmesh), fe(nmesh), rc(nmesh))
390 corden(:) = 0.0_dp
391 n = gth_atompot%nexp_nlcc
392 DO i = 1, n
393 al = gth_atompot%alpha_nlcc(i)
394 rc(:) = rp(:)/al
395 fe(:) = exp(-0.5_dp*rc(:)*rc(:))
396 DO j = 1, gth_atompot%nct_nlcc(i)
397 cval = gth_atompot%cval_nlcc(j, i)
398 corden(:) = corden(:) + fe(:)*rc(:)**(2*j - 2)*cval
399 END DO
400 END DO
401 fun(1:nmesh) = corden(1:nmesh)*rp(1:nmesh)
402 CALL sirius_add_atom_type_radial_function(sctx, label, "ps_rho_core", &
403 fun(1), nmesh)
404 DEALLOCATE (corden, fe, rc)
405 END IF
406
407! local potential
408 ALLOCATE (locpot(nmesh))
409 locpot(:) = 0.0_dp
410 CALL atom_local_potential(locpot, gth_atompot, rp)
411 fun(1:nmesh) = locpot(1:nmesh)
412 CALL sirius_add_atom_type_radial_function(sctx, label, "vloc", &
413 fun(1), nmesh)
414 DEALLOCATE (locpot)
415!
416 NULLIFY (density, wavefunction, wfninfo)
417 CALL calculate_atomic_orbitals(atomic_kind_set(ikind), qs_kind_set(ikind), &
418 density=density, wavefunction=wavefunction, &
419 wfninfo=wfninfo, agrid=atom_grid)
420
421! set the atomic radial functions
422 DO iwf = 1, SIZE(wavefunction, 2)
423 focc = wfninfo(1, iwf)
424 l = nint(wfninfo(2, iwf))
425! we can not easily get the principal quantum number
426 nu = -1
427 IF (up) THEN
428 fun(1:nmesh) = wavefunction(1:nmesh, iwf)*rp(i)
429 ELSE
430 DO i = 1, nmesh
431 fun(i) = wavefunction(nmesh - i + 1, iwf)*rp(i)
432 END DO
433 END IF
434 CALL sirius_add_atom_type_radial_function(sctx, &
435 label, "ps_atomic_wf", &
436 fun(1), nmesh, l=l, occ=real(focc, kind=c_double), n=nu)
437 END DO
438
439! set total charge density of a free atom (to compute initial rho(r))
440 IF (up) THEN
441 fun(1:nmesh) = fourpi*density(1:nmesh)*atom_grid%rad(1:nmesh)**2
442 ELSE
443 DO i = 1, nmesh
444 fun(i) = fourpi*density(nmesh - i + 1)*atom_grid%rad(nmesh - i + 1)**2
445 END DO
446 END IF
447 CALL sirius_add_atom_type_radial_function(sctx, label, "ps_rho_total", &
448 fun(1), nmesh)
449
450 IF (ASSOCIATED(density)) DEALLOCATE (density)
451 IF (ASSOCIATED(wavefunction)) DEALLOCATE (wavefunction)
452 IF (ASSOCIATED(wfninfo)) DEALLOCATE (wfninfo)
453
454 CALL deallocate_grid_atom(atom_grid)
455 DEALLOCATE (rp, fun)
456 DEALLOCATE (gth_atompot)
457!
458 ELSE
459 CALL cp_abort(__location__, &
460 "CP2K/SIRIUS: atomic kind needs UPF or GTH potential definition")
461 END IF
462
463 CALL get_qs_kind(qs_kind_set(ikind), &
464 dft_plus_u_atom=dft_plus_u_atom, &
465 l_of_dft_plus_u=lu, &
466 n_of_dft_plus_u=nu, &
467 u_minus_j_target=u_minus_j, &
468 u_of_dft_plus_u=u_u, &
469 j_of_dft_plus_u=j_u, &
470 alpha_of_dft_plus_u=alpha_u, &
471 beta_of_dft_plus_u=beta_u, &
472 j0_of_dft_plus_u=j0_u, &
473 occupation_of_dft_plus_u=occ_u)
474
475 IF (dft_plus_u_atom) THEN
476 IF (nu < 1) THEN
477 cpabort("CP2K/SIRIUS (hubbard): principal quantum number not specified")
478 END IF
479
480 IF (lu < 0) THEN
481 cpabort("CP2K/SIRIUS (hubbard): l can not be negative.")
482 END IF
483
484 IF (occ_u < 0.0) THEN
485 cpabort("CP2K/SIRIUS (hubbard): the occupation number can not be negative.")
486 END IF
487
488 j_t(:) = 0.0
489 IF (abs(u_minus_j) < 1e-8) THEN
490 j_t(1) = j_u
491 CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
492 occ_u, u_u, j_t, alpha_u, beta_u, j0_u)
493 ELSE
494 CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
495 occ_u, u_minus_j, j_t, alpha_u, beta_u, j0_u)
496 END IF
497 END IF
498
499 END DO
500
501! add atoms to the unit cell
502! WARNING: sirius accepts only fractional coordinates;
503 natom = SIZE(particle_set)
504 DO iatom = 1, natom
505 vr(1:3) = particle_set(iatom)%r(1:3)
506 CALL real_to_scaled(vs, vr, my_cell)
507 atomic_kind => particle_set(iatom)%atomic_kind
508 ikind = atomic_kind%kind_number
509 CALL get_atomic_kind(atomic_kind, name=label)
510 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, magnetization=magnetization)
511! angle of magnetization might come from input Atom x y z mx my mz
512! or as an angle?
513! Answer : SIRIUS only accept the magnetization as mx, my, mz
514 IF (num_mag_dims .EQ. 3) THEN
515 angle1 = 0.0_dp
516 angle2 = 0.0_dp
517 v1(1) = magnetization*sin(angle1)*cos(angle2)
518 v1(2) = magnetization*sin(angle1)*sin(angle2)
519 v1(3) = magnetization*cos(angle1)
520 ELSE
521 v1 = 0._dp
522 v1(3) = magnetization
523 END IF
524 v2(1:3) = vs(1:3)
525 CALL sirius_add_atom(sctx, label, v2(1), v1(1))
526 END DO
527
528 CALL sirius_set_mpi_grid_dims(sctx, 2, mpi_grid_dims)
529
530! initialize global variables/indices/arrays/etc. of the simulation
531 CALL sirius_initialize_context(sctx)
532
533 ! strictly speaking the parameter use_symmetry is initialized at the
534 ! beginning but it does no harm to do it that way
535 IF (use_symmetry) THEN
536 CALL sirius_create_kset_from_grid(sctx, k_grid(1), k_shift(1), use_symmetry=.true., kset_handler=ks_handler)
537 ELSE
538 CALL sirius_create_kset_from_grid(sctx, k_grid(1), k_shift(1), use_symmetry=.false., kset_handler=ks_handler)
539 END IF
540! create ground-state class
541 CALL sirius_create_ground_state(ks_handler, gs_handler)
542
543 CALL pwdft_env_set(pwdft_env, sctx=sctx, gs_handler=gs_handler, ks_handler=ks_handler)
544#endif
545 END SUBROUTINE cp_sirius_create_env
546
547!***************************************************************************************************
548!> \brief ...
549!> \param pwdft_env ...
550!> \param
551!> \par History
552!> 07.2018 Update the Sirius environment
553!> \author JHU
554! **************************************************************************************************
555 SUBROUTINE cp_sirius_update_context(pwdft_env)
556 TYPE(pwdft_environment_type), POINTER :: pwdft_env
557
558 INTEGER :: iatom, natom
559 REAL(KIND=c_double), DIMENSION(3) :: a1, a2, a3, v2
560 REAL(KIND=dp), DIMENSION(3) :: vr, vs
561 TYPE(cell_type), POINTER :: my_cell
562 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
563 TYPE(qs_subsys_type), POINTER :: qs_subsys
564 TYPE(sirius_context_handler) :: sctx
565 TYPE(sirius_ground_state_handler) :: gs_handler
566
567 cpassert(ASSOCIATED(pwdft_env))
568 CALL pwdft_env_get(pwdft_env, sctx=sctx, gs_handler=gs_handler)
569
570! get current positions and lattice vectors
571 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
572
573! lattice vectors of the unit cell should be in [a.u.] (length is in [a.u.])
574 CALL qs_subsys_get(qs_subsys, cell=my_cell)
575 a1(:) = my_cell%hmat(:, 1)
576 a2(:) = my_cell%hmat(:, 2)
577 a3(:) = my_cell%hmat(:, 3)
578 CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
579
580! new atomic positions
581 CALL qs_subsys_get(qs_subsys, particle_set=particle_set)
582 natom = SIZE(particle_set)
583 DO iatom = 1, natom
584 vr(1:3) = particle_set(iatom)%r(1:3)
585 CALL real_to_scaled(vs, vr, my_cell)
586 v2(1:3) = vs(1:3)
587 CALL sirius_set_atom_position(sctx, iatom, v2(1))
588 END DO
589
590! update ground-state class
591 CALL sirius_update_ground_state(gs_handler)
592
593 CALL pwdft_env_set(pwdft_env, sctx=sctx, gs_handler=gs_handler)
594
595 END SUBROUTINE cp_sirius_update_context
596
597! **************************************************************************************************
598!> \brief ...
599!> \param sctx ...
600!> \param section ...
601!> \param section_name ...
602! **************************************************************************************************
603 SUBROUTINE cp_sirius_fill_in_section(sctx, section, section_name)
604 TYPE(sirius_context_handler), INTENT(INOUT) :: sctx
605 TYPE(section_vals_type), POINTER :: section
606 CHARACTER(*), INTENT(in) :: section_name
607
608 CHARACTER(len=256), TARGET :: option_name
609 CHARACTER(len=4096) :: description, usage
610 CHARACTER(len=80), DIMENSION(:), POINTER :: tmp
611 CHARACTER(len=80), TARGET :: str
612 INTEGER :: ctype, elem, ic, j
613 INTEGER, DIMENSION(:), POINTER :: ivals
614 INTEGER, TARGET :: enum_length, ival, length, &
615 num_possible_values, number_of_options
616 LOGICAL :: explicit
617 LOGICAL, DIMENSION(:), POINTER :: lvals
618 LOGICAL, TARGET :: found, lval
619 REAL(kind=dp), DIMENSION(:), POINTER :: rvals
620 REAL(kind=dp), TARGET :: rval
621
622 NULLIFY (rvals)
623 NULLIFY (ivals)
624 CALL sirius_option_get_section_length(section_name, number_of_options)
625
626 DO elem = 1, number_of_options
627 option_name = ''
628 CALL sirius_option_get_info(section_name, &
629 elem, &
630 option_name, &
631 256, &
632 ctype, &
633 num_possible_values, &
634 enum_length, &
635 description, &
636 4096, &
637 usage, &
638 4096)
639 IF ((option_name /= 'memory_usage') .AND. (option_name /= 'xc_functionals') .AND. (option_name /= 'vk')) THEN
640 CALL section_vals_val_get(section, option_name, explicit=found)
641 IF (found) THEN
642 SELECT CASE (ctype)
643 CASE (sirius_integer_type)
644 CALL section_vals_val_get(section, option_name, i_val=ival)
645 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(ival))
646 CASE (sirius_number_type)
647 CALL section_vals_val_get(section, option_name, r_val=rval)
648 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(rval))
649 CASE (sirius_logical_type)
650 CALL section_vals_val_get(section, option_name, l_val=lval)
651 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(lval))
652 CASE (sirius_string_type) ! string nightmare
653 str = ''
654 CALL section_vals_val_get(section, option_name, explicit=explicit, c_val=str)
655 str = trim(adjustl(str))
656 DO j = 1, len(str)
657 ic = ichar(str(j:j))
658 IF (ic >= 65 .AND. ic < 90) str(j:j) = char(ic + 32)
659 END DO
660
661 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(str), max_length=len_trim(str))
662 CASE (sirius_integer_array_type)
663 CALL section_vals_val_get(section, option_name, i_vals=ivals)
664 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(ivals(1)), &
665 max_length=num_possible_values)
666 CASE (sirius_number_array_type)
667 CALL section_vals_val_get(section, option_name, r_vals=rvals)
668 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(rvals(1)), &
669 max_length=num_possible_values)
670 CASE (sirius_logical_array_type)
671 CALL section_vals_val_get(section, option_name, l_vals=lvals)
672 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(lvals(1)), &
673 max_length=num_possible_values)
674 CASE (sirius_string_array_type)
675 CALL section_vals_val_get(section, option_name, explicit=explicit, n_rep_val=length)
676 DO j = 1, length
677 str = ''
678 CALL section_vals_val_get(section, option_name, i_rep_val=j, explicit=explicit, c_vals=tmp)
679 str = trim(adjustl(tmp(j)))
680 CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(str), &
681 max_length=len_trim(str), append=.true.)
682 END DO
683 CASE DEFAULT
684 END SELECT
685 END IF
686 END IF
687 END DO
688 END SUBROUTINE cp_sirius_fill_in_section
689
690!***************************************************************************************************
691!> \brief ...
692!> \param pwdft_env ...
693!> \param calculate_forces ...
694!> \param calculate_stress_tensor ...
695!> \param
696!> \par History
697!> 07.2018 start the Sirius library
698!> \author JHU
699! **************************************************************************************************
700 SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_tensor)
701 TYPE(pwdft_environment_type), INTENT(INOUT), &
702 POINTER :: pwdft_env
703 LOGICAL, INTENT(IN) :: calculate_forces, calculate_stress_tensor
704
705 INTEGER :: iw, n1, n2
706 LOGICAL :: do_print, gs_converged
707 REAL(KIND=c_double) :: etotal
708 REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:, :) :: cforces
709 REAL(KIND=c_double), DIMENSION(3, 3) :: cstress
710 REAL(KIND=dp), DIMENSION(3, 3) :: stress
711 REAL(KIND=dp), DIMENSION(:, :), POINTER :: forces
712 TYPE(cp_logger_type), POINTER :: logger
713 TYPE(pwdft_energy_type), POINTER :: energy
714 TYPE(section_vals_type), POINTER :: print_section, pwdft_input
715 TYPE(sirius_ground_state_handler) :: gs_handler
716
717 cpassert(ASSOCIATED(pwdft_env))
718
719 NULLIFY (logger)
720 logger => cp_get_default_logger()
722
723 CALL pwdft_env_get(pwdft_env=pwdft_env, gs_handler=gs_handler)
724 CALL sirius_find_ground_state(gs_handler, converged=gs_converged)
725
726 IF (gs_converged) THEN
727 IF (iw > 0) WRITE (iw, '(A)') "CP2K/SIRIUS: ground state is converged"
728 ELSE
729 IF (pwdft_env%ignore_convergence_failure) THEN
730 IF (iw > 0) WRITE (iw, '(A)') "CP2K/SIRIUS Warning: ground state is not converged"
731 ELSE
732 cpabort("CP2K/SIRIUS (ground state): SIRIUS did not converge.")
733 END IF
734 END IF
735 IF (iw > 0) CALL m_flush(iw)
736
737 CALL pwdft_env_get(pwdft_env=pwdft_env, energy=energy)
738 etotal = 0.0_c_double
739
740 CALL sirius_get_energy(gs_handler, 'band-gap', etotal)
741 energy%band_gap = etotal
742
743 etotal = 0.0_c_double
744 CALL sirius_get_energy(gs_handler, 'total', etotal)
745 energy%etotal = etotal
746
747 ! extract entropy (TS returned by sirius is always negative, sign
748 ! convention in QE)
749 etotal = 0.0_c_double
750 CALL sirius_get_energy(gs_handler, 'demet', etotal)
751 energy%entropy = -etotal
752
753 IF (calculate_forces) THEN
754 CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)
755 n1 = SIZE(forces, 1)
756 n2 = SIZE(forces, 2)
757
758 ALLOCATE (cforces(n2, n1))
759 cforces = 0.0_c_double
760 CALL sirius_get_forces(gs_handler, 'total', cforces)
761 ! Sirius computes the forces but cp2k use the gradient everywhere
762 ! so a minus sign is needed.
763 ! note also that sirius and cp2k store the forces transpose to each other
764 ! sirius : forces(coordinates, atoms)
765 ! cp2k : forces(atoms, coordinates)
766 forces = -transpose(cforces(:, :))
767 DEALLOCATE (cforces)
768 END IF
769
770 IF (calculate_stress_tensor) THEN
771 cstress = 0.0_c_double
772 CALL sirius_get_stress_tensor(gs_handler, 'total', cstress)
773 stress(1:3, 1:3) = cstress(1:3, 1:3)
774 CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress)
775 END IF
776
777 CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_input)
778 print_section => section_vals_get_subs_vals(pwdft_input, "PRINT")
779 CALL section_vals_get(print_section, explicit=do_print)
780 IF (do_print) THEN
781 CALL cp_sirius_print_results(pwdft_env, print_section)
782 END IF
783 END SUBROUTINE cp_sirius_energy_force
784
785!***************************************************************************************************
786!> \brief ...
787!> \param pwdft_env ...
788!> \param print_section ...
789!> \param
790!> \par History
791!> 12.2019 init
792!> \author JHU
793! **************************************************************************************************
794 SUBROUTINE cp_sirius_print_results(pwdft_env, print_section)
795 TYPE(pwdft_environment_type), INTENT(INOUT), &
796 POINTER :: pwdft_env
797 TYPE(section_vals_type), POINTER :: print_section
798
799 CHARACTER(LEN=default_string_length) :: my_act, my_pos
800 INTEGER :: i, ik, iounit, ispn, iterstep, iv, iw, &
801 nbands, nhist, nkpts, nspins
802 INTEGER(KIND=C_INT) :: cint
803 LOGICAL :: append, dos, ionode
804 REAL(KIND=c_double) :: creal
805 REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:) :: slist
806 REAL(KIND=dp) :: de, e_fermi(2), emax, emin, eval
807 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wkpt
808 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ehist, hist, occval
809 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: energies, occupations
810 TYPE(cp_logger_type), POINTER :: logger
811 TYPE(sirius_context_handler) :: sctx
812 TYPE(sirius_ground_state_handler) :: gs_handler
813 TYPE(sirius_kpoint_set_handler) :: ks_handler
814
815 NULLIFY (logger)
816 logger => cp_get_default_logger()
817 ionode = logger%para_env%is_source()
818 iounit = cp_logger_get_default_io_unit(logger)
819
820 ! Density of States
821 dos = btest(cp_print_key_should_output(logger%iter_info, print_section, "DOS"), cp_p_file)
822 IF (dos) THEN
823 CALL pwdft_env_get(pwdft_env, ks_handler=ks_handler)
824 CALL pwdft_env_get(pwdft_env, gs_handler=gs_handler)
825 CALL pwdft_env_get(pwdft_env, sctx=sctx)
826
827 CALL section_vals_val_get(print_section, "DOS%DELTA_E", r_val=de)
828 CALL section_vals_val_get(print_section, "DOS%APPEND", l_val=append)
829
830 CALL sirius_get_num_kpoints(ks_handler, cint)
831 nkpts = cint
832 CALL sirius_get_parameters(sctx, num_bands=cint)
833 nbands = cint
834 CALL sirius_get_parameters(sctx, num_spins=cint)
835 nspins = cint
836 e_fermi(:) = 0.0_dp
837 ALLOCATE (energies(nbands, nspins, nkpts))
838 energies = 0.0_dp
839 ALLOCATE (occupations(nbands, nspins, nkpts))
840 occupations = 0.0_dp
841 ALLOCATE (wkpt(nkpts))
842 ALLOCATE (slist(nbands))
843 DO ik = 1, nkpts
844 CALL sirius_get_kpoint_properties(ks_handler, ik, creal)
845 wkpt(ik) = creal
846 END DO
847 DO ik = 1, nkpts
848 DO ispn = 1, nspins
849 CALL sirius_get_band_energies(ks_handler, ik, ispn, slist)
850 energies(1:nbands, ispn, ik) = slist(1:nbands)
851 CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist)
852 occupations(1:nbands, ispn, ik) = slist(1:nbands)
853 END DO
854 END DO
855 emin = minval(energies)
856 emax = maxval(energies)
857 nhist = nint((emax - emin)/de) + 1
858 ALLOCATE (hist(nhist, nspins), occval(nhist, nspins), ehist(nhist, nspins))
859 hist = 0.0_dp
860 occval = 0.0_dp
861 ehist = 0.0_dp
862
863 DO ik = 1, nkpts
864 DO ispn = 1, nspins
865 DO i = 1, nbands
866 eval = energies(i, ispn, ik) - emin
867 iv = nint(eval/de) + 1
868 cpassert((iv > 0) .AND. (iv <= nhist))
869 hist(iv, ispn) = hist(iv, ispn) + wkpt(ik)
870 occval(iv, ispn) = occval(iv, ispn) + wkpt(ik)*occupations(i, ispn, ik)
871 END DO
872 END DO
873 END DO
874 hist = hist/real(nbands, kind=dp)
875 DO i = 1, nhist
876 ehist(i, 1:nspins) = emin + (i - 1)*de
877 END DO
878
879 iterstep = logger%iter_info%iteration(logger%iter_info%n_rlevel)
880 my_act = "WRITE"
881 IF (append .AND. iterstep > 1) THEN
882 my_pos = "APPEND"
883 ELSE
884 my_pos = "REWIND"
885 END IF
886
887 iw = cp_print_key_unit_nr(logger, print_section, "DOS", &
888 extension=".dos", file_position=my_pos, file_action=my_act, &
889 file_form="FORMATTED")
890 IF (iw > 0) THEN
891 IF (nspins == 2) THEN
892 WRITE (unit=iw, fmt="(T2,A,I0,A,2F12.6)") &
893 "# DOS at iteration step i = ", iterstep, ", E_Fermi[a.u.] = ", e_fermi(1:2)
894 WRITE (unit=iw, fmt="(T2,A, A)") " Energy[a.u.] Alpha_Density Occupation", &
895 " Beta_Density Occupation"
896 ELSE
897 WRITE (unit=iw, fmt="(T2,A,I0,A,F12.6)") &
898 "# DOS at iteration step i = ", iterstep, ", E_Fermi[a.u.] = ", e_fermi(1)
899 WRITE (unit=iw, fmt="(T2,A)") " Energy[a.u.] Density Occupation"
900 END IF
901 DO i = 1, nhist
902 eval = emin + (i - 1)*de
903 IF (nspins == 2) THEN
904 WRITE (unit=iw, fmt="(F15.8,4F15.4)") eval, hist(i, 1), occval(i, 1), &
905 hist(i, 2), occval(i, 2)
906 ELSE
907 WRITE (unit=iw, fmt="(F15.8,2F15.4)") eval, hist(i, 1), occval(i, 1)
908 END IF
909 END DO
910 END IF
911 CALL cp_print_key_finished_output(iw, logger, print_section, "DOS")
912
913 DEALLOCATE (energies, occupations, wkpt, slist)
914 DEALLOCATE (hist, occval, ehist)
915 END IF
916 END SUBROUTINE cp_sirius_print_results
917
918END MODULE sirius_interface
919
920#else
921
922!***************************************************************************************************
923!> \brief Empty implementation in case SIRIUS is not compiled in.
924!***************************************************************************************************
927#include "./base/base_uses.f90"
928
929 IMPLICIT NONE
930 PRIVATE
931
934
935CONTAINS
936
937! **************************************************************************************************
938!> \brief Empty implementation in case SIRIUS is not compiled in.
939! **************************************************************************************************
940 SUBROUTINE cp_sirius_init()
941 END SUBROUTINE cp_sirius_init
942
943! **************************************************************************************************
944!> \brief Empty implementation in case SIRIUS is not compiled in.
945! **************************************************************************************************
947 END SUBROUTINE cp_sirius_finalize
948
949! **************************************************************************************************
950!> \brief Empty implementation in case SIRIUS is not compiled in.
951!> \param pwdft_env ...
952! **************************************************************************************************
953 SUBROUTINE cp_sirius_create_env(pwdft_env)
954 TYPE(pwdft_environment_type), POINTER :: pwdft_env
955
956 mark_used(pwdft_env)
957 cpabort("Sirius library is missing")
958 END SUBROUTINE cp_sirius_create_env
959
960! **************************************************************************************************
961!> \brief Empty implementation in case SIRIUS is not compiled in.
962!> \param pwdft_env ...
963!> \param calculate_forces ...
964!> \param calculate_stress ...
965! **************************************************************************************************
966 SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress)
967 TYPE(pwdft_environment_type), POINTER :: pwdft_env
968 LOGICAL :: calculate_forces, calculate_stress
969
970 mark_used(pwdft_env)
971 mark_used(calculate_forces)
972 mark_used(calculate_stress)
973 cpabort("Sirius library is missing")
974 END SUBROUTINE cp_sirius_energy_force
975
976! **************************************************************************************************
977!> \brief Empty implementation in case SIRIUS is not compiled in.
978!> \param pwdft_env ...
979! **************************************************************************************************
980 SUBROUTINE cp_sirius_update_context(pwdft_env)
981 TYPE(pwdft_environment_type), POINTER :: pwdft_env
982
983 mark_used(pwdft_env)
984 cpabort("Sirius library is missing")
985 END SUBROUTINE cp_sirius_update_context
986
987END MODULE sirius_interface
988
989#endif
calculate the orbitals for a given atomic kind type
subroutine, public calculate_atomic_orbitals(atomic_kind, qs_kind, agrid, iunit, pmat, fmat, density, wavefunction, wfninfo, confine, xc_section, nocc)
...
subroutine, public gth_potential_conversion(gth_potential, gth_atompot)
...
Define the atom type and its sub types.
Definition atom_types.F:15
Routines that process Quantum Espresso UPF files.
Definition atom_upf.F:14
Some basic routines for atomic calculations.
Definition atom_utils.F:15
pure subroutine, public atom_local_potential(locpot, gthpot, rr)
...
Definition atom_utils.F:799
Define the atomic kind types and their sub types.
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.
Handles all functions related to the CELL.
Definition cell_types.F:15
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition cell_types.F:486
various routines to log and control the output. The idea is that decisions about where to log should ...
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...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
integer, parameter, public cp_p_file
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition of the atomic potential types.
collects all constants needed in input so that they can be used without circular dependencies
integer, parameter, public do_gapw_log
integer, parameter, public sirius_func_vdwdfcx
integer, parameter, public sirius_func_vdwdf2
integer, parameter, public sirius_func_vdwdf
objects that represent the structure of input sections and the data contained in an input section
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
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
Defines the basic variable types.
Definition kinds.F:23
integer, parameter, public dp
Definition kinds.F:34
integer, parameter, public default_string_length
Definition kinds.F:57
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
Definition of mathematical constants and functions.
real(kind=dp), dimension(0:maxfac), parameter, public gamma1
real(kind=dp), parameter, public fourpi
Interface to the message passing library MPI.
Define the data structure for the particle information.
Definition of physical constants:
Definition physcon.F:68
real(kind=dp), parameter, public massunit
Definition physcon.F:141
The type definitions for the PWDFT environment.
subroutine, public pwdft_env_get(pwdft_env, pwdft_input, force_env_input, xc_input, cp_subsys, qs_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
Returns various attributes of the pwdft environment.
subroutine, public pwdft_env_set(pwdft_env, pwdft_input, force_env_input, xc_input, qs_subsys, cp_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
Sets various attributes of the pwdft environment.
subroutine, public deallocate_grid_atom(grid_atom)
Deallocate a Gaussian-type orbital (GTO) basis set data set.
subroutine, public allocate_grid_atom(grid_atom)
Initialize components of the grid_atom_type structure.
subroutine, public create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)
...
Define the quickstep kind type and their sub types.
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_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, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
types that represent a quickstep subsys
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Interface to the SIRIUS Library.
subroutine, public cp_sirius_update_context(pwdft_env)
Empty implementation in case SIRIUS is not compiled in.
subroutine, public cp_sirius_init()
Empty implementation in case SIRIUS is not compiled in.
subroutine, public cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress)
Empty implementation in case SIRIUS is not compiled in.
subroutine, public cp_sirius_finalize()
Empty implementation in case SIRIUS is not compiled in.
subroutine, public cp_sirius_create_env(pwdft_env)
Empty implementation in case SIRIUS is not compiled in.
Provides all information about a pseudopotential.
Definition atom_types.F:98
Provides all information about an atomic kind.
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
type of a logger, at the moment it contains just a print level starting at which level it should be l...
stores all the informations relevant to an mpi environment
Provides all information about a quickstep kind.