Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief CP2K+SMEAGOL interface.
10 : !> \author Sergey Chulkov
11 : !> \author Christian Ahart
12 : !> \author Clotilde Cucinotta
13 : ! **************************************************************************************************
14 : MODULE smeagol_emtoptions
15 : #:include 'input_cp2k_smeagol.fypp'
16 : USE cell_types, ONLY: cell_type, &
17 : scaled_to_real
18 : USE cp_dbcsr_api, ONLY: dbcsr_get_info, &
19 : dbcsr_type
20 : #if defined(__SMEAGOL)
21 : USE global_meshvar, ONLY: smeagolglobal_orbital_BS => orbital_BS
22 : #endif
23 : USE input_constants, ONLY: smeagol_gridmethod_adaptive, &
24 : smeagol_gridmethod_traditional, &
25 : smeagol_integraltype_gauss_chebyshev, &
26 : smeagol_integraltype_gauss_legendre
27 : USE kinds, ONLY: default_string_length, &
28 : dp
29 : #if defined(__SMEAGOL)
30 : USE mbfield, ONLY: smeagolglobal_ZeemanBx => ZeemanBx, &
31 : smeagolglobal_ZeemanBy => ZeemanBy, &
32 : smeagolglobal_ZeemanBz => ZeemanBz
33 : #endif
34 : USE message_passing, ONLY: mp_para_env_type
35 : #if defined(__SMEAGOL)
36 : USE mselfenergies, ONLY: SetOptionsSelfEnergies
37 : USE negfcoop, ONLY: coopinfo
38 : USE negfmod, ONLY: &
39 : #:for name1, keyword1, val1 in reademtr_negfmod_llist
40 : smeagolglobal_${name1}$ => ${name1}$, &
41 : #:endfor
42 : #:for name1, keyword1, val1 in reademtr_negfmod_ilist
43 : smeagolglobal_${name1}$ => ${name1}$, &
44 : #:endfor
45 : #:for name1, keyword1, val1 in reademtr_negfmod_rlist
46 : smeagolglobal_${name1}$ => ${name1}$, &
47 : #:endfor
48 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_rydberg_plist
49 : smeagolglobal_${name1}$ => ${name1}$, &
50 : #:endfor
51 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_plist
52 : smeagolglobal_${name1}$ => ${name1}$, &
53 : #:endfor
54 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_llist
55 : smeagolglobal_${name1}$ => ${name1}$, &
56 : #:endfor
57 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_ilist
58 : smeagolglobal_${name1}$ => ${name1}$, &
59 : #:endfor
60 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_rlist
61 : smeagolglobal_${name1}$ => ${name1}$, &
62 : #:endfor
63 : #:for name1, keyword1, val1, unit1 in readoptsnegf_negfmod_explicit_plist
64 : smeagolglobal_${name1}$ => ${name1}$, &
65 : #:endfor
66 : #:for name1, keyword1, val1 in emtoptions_negfmod_llist
67 : smeagolglobal_${name1}$ => ${name1}$, &
68 : #:endfor
69 : #:for name1, keyword1, val1 in emtoptions_negfmod_ilist
70 : smeagolglobal_${name1}$ => ${name1}$, &
71 : #:endfor
72 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_ilist
73 : smeagolglobal_${name1}$ => ${name1}$, &
74 : #:endfor
75 : #:for name1, keyword1, val1 in emtoptions_negfmod_rlist
76 : smeagolglobal_${name1}$ => ${name1}$, &
77 : #:endfor
78 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_rlist
79 : smeagolglobal_${name1}$ => ${name1}$, &
80 : #:endfor
81 : #:for name1, keyword1, val1, unit1 in emtoptions_negfmod_rydberg_plist
82 : smeagolglobal_${name1}$ => ${name1}$, &
83 : #:endfor
84 : smeagolglobal_deltabss_bs => deltabss_bs, &
85 : smeagolglobal_gamma_negf => gamma_negf, &
86 : smeagolglobal_emforces => emforces, &
87 : smeagolglobal_emSTT => emSTT, &
88 : smeagolglobal_emSTTLin => emSTTLin, &
89 : smeagolglobal_gridmethod => gridmethod, &
90 : smeagolglobal_integraltype => integraltype, &
91 : smeagolglobal_ndivxy => ndivxy, &
92 : smeagolglobal_ndivxyNL => ndivxyNL, &
93 : smeagolglobal_negf_base_comm => negf_base_comm, &
94 : smeagolglobal_nebss_bs => nebss_bs, &
95 : smeagolglobal_nprocs_hs => nprocs_hs
96 : USE sigma, ONLY: &
97 : #:for name1, keyword1, val1 in emtoptions_sigma_ilist
98 : smeagolglobal_${name1}$ => ${name1}$
99 : #:endfor
100 : #endif
101 : USE smeagol_control_types, ONLY: smeagol_control_type
102 : USE string_utilities, ONLY: integer_to_string
103 : #include "./base/base_uses.f90"
104 :
105 : IMPLICIT NONE
106 : PRIVATE
107 :
108 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'smeagol_emtoptions'
109 :
110 : PUBLIC :: reademtr, ReadOptionsNEGF_DFT, emtrans_options, emtrans_deallocate_global_arrays
111 :
112 : CONTAINS
113 :
114 0 : SUBROUTINE reademtr(smeagol_control, natoms, gamma_negf)
115 : TYPE(smeagol_control_type), POINTER :: smeagol_control
116 : INTEGER, INTENT(in) :: natoms
117 : LOGICAL, INTENT(in) :: gamma_negf
118 :
119 : CHARACTER(LEN=*), PARAMETER :: routineN = 'reademtr'
120 :
121 : INTEGER :: handle
122 :
123 0 : CALL timeset(routineN, handle)
124 :
125 : #if defined(__SMEAGOL)
126 0 : CPASSERT(ASSOCIATED(smeagol_control%aux))
127 :
128 0 : smeagolglobal_gamma_negf = gamma_negf
129 :
130 0 : IF (smeagol_control%aux%AtmRVCte <= 0) smeagol_control%aux%AtmRVCte = natoms
131 :
132 : #:for name1, keyword1, val1 in reademtr_negfmod_llist
133 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
134 : #:endfor
135 :
136 : #:for name1, keyword1, val1 in reademtr_negfmod_ilist
137 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
138 : #:endfor
139 :
140 : #:for name1, keyword1, val1 in reademtr_negfmod_rlist
141 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
142 : #:endfor
143 :
144 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_rydberg_plist
145 0 : smeagolglobal_${name1}$ = smeagol_control%to_smeagol_energy_units*smeagol_control%aux%${name1}$
146 : #:endfor
147 : #:for name1, keyword1, val1, unit1 in reademtr_negfmod_plist
148 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
149 : #:endfor
150 :
151 0 : coopinfo%ccoop = smeagol_control%aux%COOPCalculate
152 0 : coopinfo%nbond = smeagol_control%aux%COOPNumberOfBonds
153 : #else
154 : CALL cp_abort(__LOCATION__, &
155 : "CP2K was compiled with no SMEAGOL support.")
156 : MARK_USED(smeagol_control)
157 : MARK_USED(natoms)
158 : MARK_USED(gamma_negf)
159 : #endif
160 :
161 0 : CALL timestop(handle)
162 0 : END SUBROUTINE reademtr
163 :
164 0 : SUBROUTINE ReadOptionsNEGF_DFT(smeagol_control, ucell, torqueflag, torquelin)
165 : TYPE(smeagol_control_type), POINTER :: smeagol_control
166 : TYPE(cell_type), POINTER :: ucell
167 : LOGICAL, INTENT(in) :: torqueflag, torquelin
168 :
169 : CHARACTER(LEN=*), PARAMETER :: routineN = 'ReadOptionsNEGF_DFT'
170 :
171 : INTEGER :: handle
172 : REAL(kind=dp), DIMENSION(3) :: coord_real, coord_scaled
173 :
174 0 : CALL timeset(routineN, handle)
175 :
176 : #if defined(__SMEAGOL)
177 0 : CPASSERT(ASSOCIATED(smeagol_control%aux))
178 :
179 0 : smeagolglobal_emSTT = torqueflag
180 0 : smeagolglobal_emSTTLin = torquelin
181 :
182 : ! In case of the original SIESTA+SMEAGOL, 'TimeReversal' keyword is enabled by default,
183 : ! therefore 'EM.TimeReversal' is also enabled.
184 : ! In case of this CP2K+SMEAGOL interface, the default value of 'timereversal' variable is .FALSE.
185 0 : IF (smeagol_control%aux%timereversal) THEN
186 : CALL cp_warn(__LOCATION__, &
187 0 : "The SMEAGOL keyword 'EM.TimeReversal' is not supported yet.")
188 : END IF
189 :
190 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_llist
191 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
192 : #:endfor
193 :
194 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_ilist
195 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
196 : #:endfor
197 :
198 : #:for name1, keyword1, val1 in readoptsnegf_negfmod_rlist
199 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
200 : #:endfor
201 :
202 : ! readoptsnegf_negfmod_plist
203 0 : IF (.NOT. smeagol_control%aux%isexplicit_RGlxmin) smeagol_control%aux%RGlxmin = 0.0_dp
204 0 : IF (.NOT. smeagol_control%aux%isexplicit_RGlymin) smeagol_control%aux%RGlymin = 0.0_dp
205 0 : IF (.NOT. smeagol_control%aux%isexplicit_RGlzmin) smeagol_control%aux%RGlzmin = 0.0_dp
206 0 : IF (.NOT. smeagol_control%aux%isexplicit_RGlxmax) THEN
207 0 : coord_scaled(:) = [1.0_dp, 0.0_dp, 0.0_dp]
208 0 : CALL scaled_to_real(coord_real, coord_scaled, ucell)
209 0 : smeagol_control%aux%RGlxmax = coord_real(1)
210 : END IF
211 0 : IF (.NOT. smeagol_control%aux%isexplicit_RGlymax) THEN
212 0 : coord_scaled(:) = [0.0_dp, 1.0_dp, 0.0_dp]
213 0 : CALL scaled_to_real(coord_real, coord_scaled, ucell)
214 0 : smeagol_control%aux%RGlymax = coord_real(2)
215 : END IF
216 0 : IF (.NOT. smeagol_control%aux%isexplicit_RGlzmax) THEN
217 0 : coord_scaled(:) = [0.0_dp, 0.0_dp, 1.0_dp]
218 0 : CALL scaled_to_real(coord_real, coord_scaled, ucell)
219 0 : smeagol_control%aux%RGlzmax = coord_real(3)
220 : END IF
221 : #:for name1, keyword1, val1, unit1 in readoptsnegf_negfmod_explicit_plist
222 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
223 : #:endfor
224 :
225 : ! options to add a Zeeman term to the Hamiltonian
226 : #:for name1, keyword1, val1, unit1 in readoptsnegf_bfield_rydberg_plist
227 0 : smeagolglobal_${name1}$ = smeagol_control%to_smeagol_energy_units*smeagol_control%aux%${name1}$
228 : #:endfor
229 : #else
230 : CALL cp_abort(__LOCATION__, &
231 : "CP2K was compiled with no SMEAGOL support.")
232 : MARK_USED(smeagol_control)
233 : MARK_USED(ucell)
234 : MARK_USED(torqueflag)
235 : MARK_USED(torquelin)
236 : ! local variables
237 : MARK_USED(coord_real)
238 : MARK_USED(coord_scaled)
239 : #endif
240 :
241 0 : CALL timestop(handle)
242 0 : END SUBROUTINE ReadOptionsNEGF_DFT
243 :
244 0 : SUBROUTINE emtrans_options(smeagol_control, matrix_s, para_env, iter, istep, inicoor, iv, delta, nk)
245 : TYPE(smeagol_control_type), POINTER :: smeagol_control
246 : TYPE(dbcsr_type), INTENT(in), POINTER :: matrix_s
247 : TYPE(mp_para_env_type), POINTER :: para_env
248 : INTEGER, INTENT(in) :: iter, istep, inicoor, iv
249 : REAL(kind=dp), INTENT(in) :: delta
250 : INTEGER, INTENT(in) :: nk
251 :
252 : CHARACTER(LEN=*), PARAMETER :: routineN = 'emtrans_options'
253 :
254 : CHARACTER(len=default_string_length) :: actual_val_str, expected_val_str
255 : INTEGER :: GetRhoSingleLeadDefault, handle, i, iatom, n1, nblkcols_total, &
256 : NParallelK, NParallelKbuf
257 0 : INTEGER, DIMENSION(:), POINTER :: col_blk_offset, col_blk_size
258 :
259 0 : CALL timeset(routineN, handle)
260 :
261 : #if defined(__SMEAGOL)
262 0 : CPASSERT(ASSOCIATED(smeagol_control%aux))
263 :
264 : CALL dbcsr_get_info(matrix=matrix_s, nblkcols_total=nblkcols_total, &
265 0 : col_blk_size=col_blk_size, col_blk_offset=col_blk_offset)
266 : ! number of atomic orbitals.
267 : ! The name n1 is meaningless, but it is used in the original SIESTA's version of emtrans_options() subroutine
268 0 : n1 = SUM(col_blk_size(1:nblkcols_total))
269 :
270 0 : IF ((iter == 1) .AND. (istep == inicoor) .AND. (iv == 0)) THEN
271 :
272 0 : IF (smeagol_control%aux%gridmethod == smeagol_gridmethod_traditional) THEN
273 0 : smeagolglobal_gridmethod = 'Traditional'
274 0 : ELSE IF (smeagol_control%aux%gridmethod == smeagol_gridmethod_adaptive) THEN
275 0 : smeagolglobal_gridmethod = 'Adaptivegrid'
276 : ELSE
277 0 : smeagolglobal_gridmethod = 'UNKNOWN'
278 : END IF
279 :
280 0 : IF (smeagol_control%aux%integraltype == smeagol_integraltype_gauss_legendre) THEN
281 0 : smeagolglobal_integraltype = 'gauss-legendre'
282 0 : ELSE IF (smeagol_control%aux%integraltype == smeagol_integraltype_gauss_chebyshev) THEN
283 0 : smeagolglobal_integraltype = 'gauss-chebyshev'
284 : ELSE
285 0 : smeagolglobal_integraltype = 'UNKNOWN'
286 : END IF
287 :
288 0 : smeagolglobal_negf_base_comm = para_env%get_handle()
289 :
290 0 : IF (MOD(smeagol_control%aux%ndivisions, 2) == 0) THEN
291 : CALL cp_abort(__LOCATION__, &
292 0 : "AM.NumberDivisions value must be odd.")
293 : END IF
294 :
295 : ! It seems that 'sigmatodisk' parameter is specific to the SIESTA interface.
296 : ! Consider setting smeagol_control%aux%sigmatodisk = .FALSE. and remove smeagol_control%aux%storesigma input keyword.
297 0 : IF (smeagol_control%aux%storesigma == 2) THEN
298 0 : smeagol_control%aux%sigmatodisk = .TRUE.
299 0 : ELSE IF (smeagol_control%aux%storesigma == 1) THEN
300 0 : smeagol_control%aux%sigmatodisk = .FALSE.
301 : END IF
302 :
303 : ! Bound states
304 : ! options:
305 : ! bs_add : true => bound states are added
306 : ! false=> normal smeagol
307 : ! bs_method : 0 => calculate bound states with effective Hamiltonian
308 : ! 1 => calculate bound states by adding a small
309 : ! imaginary part to the selfenergies
310 0 : IF (smeagol_control%aux%bs_nmid == 0) smeagol_control%aux%bs_nmid = n1/2
311 :
312 : ! SC: Bad practice: real number comparison
313 0 : IF (smeagol_control%aux%SigmaWideBand /= 0.0_dp) smeagol_control%aux%m_svdtolzi = 0.0_dp
314 :
315 0 : IF (smeagol_control%aux%leadspdos) smeagol_control%aux%leadsdos = .TRUE.
316 0 : IF (smeagol_control%aux%curr_distKEne) smeagol_control%aux%curr_distK = .TRUE.
317 0 : IF (smeagol_control%aux%curr_distK) smeagol_control%aux%curr_dist = .TRUE.
318 :
319 0 : IF (smeagolglobal_emSTT .AND. smeagolglobal_emSTTLin .OR. smeagol_control%aux%curr_dist) THEN
320 0 : smeagol_control%aux%emldos2 = .TRUE.
321 0 : IF (smeagol_control%aux%curr_dist) THEN
322 : GetRhoSingleLeadDefault = 3
323 : ELSE
324 0 : GetRhoSingleLeadDefault = -3
325 : END IF
326 : ELSE
327 : GetRhoSingleLeadDefault = 0
328 : END IF
329 :
330 : ! current-induced forces
331 : ! The value of 'smeagol_control%emforces' is set in qs_energies().
332 : ! Calculation of forces is enabled automatically for certain run_types
333 : ! (energy_force, geo_opt, md) and disabled otherwise.
334 0 : IF (smeagol_control%aux%curr_dist) THEN
335 0 : smeagol_control%emforces = .TRUE.
336 : END IF
337 :
338 0 : IF (.NOT. smeagol_control%aux%isexplicit_nprocs_hs) smeagol_control%aux%nprocs_hs = smeagol_control%aux%nprocs_inverse
339 0 : smeagolglobal_nprocs_hs = smeagol_control%aux%nprocs_hs
340 0 : IF (.NOT. smeagol_control%aux%isexplicit_GetRhoSingleLead) smeagol_control%aux%GetRhoSingleLead = GetRhoSingleLeadDefault
341 :
342 0 : IF (smeagol_control%aux%MinChannelIndex < 1) smeagol_control%aux%MinChannelIndex = 1
343 0 : IF (smeagol_control%aux%MaxChannelIndex < 1) THEN
344 0 : smeagol_control%aux%MaxChannelIndex = smeagol_control%aux%MinChannelIndex + 4
345 : END IF
346 :
347 0 : IF (smeagolglobal_emSTT .AND. smeagolglobal_emSTTLin .AND. smeagol_control%aux%GetRhoSingleLead /= -3) THEN
348 : CALL cp_warn(__LOCATION__, &
349 : "EM.LDOSLeadsProjection should be set to -3. "// &
350 : "If SpinTorque and STLinResp are T, otherwise the output "// &
351 0 : "results for the spin transfer torque are incorrect.")
352 : END IF
353 :
354 : ! NParallelK
355 0 : NParallelK = smeagol_control%aux%NParallelK
356 0 : IF (MOD(para_env%num_pe, NParallelK) /= 0) then
357 : CALL cp_warn(__LOCATION__, &
358 : "EM.ParallelOverKNum must be a divisor of the total number of "// &
359 0 : "MPI processes used in a run; resetting the value of NParallelK.")
360 0 : NParallelKbuf = NParallelK
361 0 : DO NParallelK = NParallelKbuf, 1, -1
362 0 : IF (MOD(para_env%num_pe, NParallelK) == 0) EXIT
363 : END DO
364 : END IF
365 :
366 0 : IF (NParallelK > para_env%num_pe) THEN
367 : CALL cp_warn(__LOCATION__, &
368 : "EM.ParallelOverKNum can not be larger than the total number of "// &
369 0 : "MPI processes used in a run; resetting the value of NParallelK.")
370 0 : NParallelK = -1
371 : END IF
372 :
373 0 : IF (NParallelK > nk) THEN
374 : CALL cp_warn(__LOCATION__, &
375 : "EM.ParallelOverKNum can not be larger than the total number of "// &
376 0 : "k-points used in a run; resetting the value of NParallelK.")
377 : NParallelK = -1
378 : END IF
379 :
380 0 : IF (NParallelK == -1) THEN
381 0 : DO NParallelK = nk, 1, -1
382 0 : IF (MOD(para_env%num_pe, NParallelK) == 0) EXIT
383 : END DO
384 : END IF
385 :
386 0 : smeagol_control%aux%NParallelK = NParallelK
387 :
388 0 : IF (smeagol_control%aux%empdosk) smeagol_control%aux%empdos = .TRUE.
389 0 : IF (smeagol_control%aux%emldos2) smeagol_control%aux%emdos = .TRUE.
390 0 : IF (smeagol_control%aux%TransmissionChannels) smeagol_control%aux%emdos = .TRUE.
391 0 : IF (smeagol_control%aux%TransmissionMatrix) smeagol_control%aux%emdos = .TRUE.
392 0 : IF (smeagol_control%aux%curr_dist) smeagol_control%aux%emdos = .TRUE.
393 0 : IF (smeagol_control%aux%empdos) smeagol_control%aux%emdos = .TRUE.
394 0 : IF (smeagol_control%aux%m_skipsvd < 2.0_dp) smeagol_control%aux%m_skipsvd = 10.0_dp
395 :
396 0 : IF (smeagol_control%aux%CallImpuritySolver) smeagol_control%aux%ComputeImpurityGfMatsubara = .TRUE.
397 :
398 : #:for name1, keyword1, val1 in emtoptions_negfmod_llist
399 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
400 : #:endfor
401 0 : smeagolglobal_emforces = smeagol_control%emforces
402 :
403 : ! emtoptions_local_ilist, emtoptions_local_explicit_ilist
404 0 : IF (.NOT. smeagol_control%aux%isexplicit_Sigma_NxLeft) smeagol_control%aux%Sigma_NxLeft = smeagol_control%aux%Sigma_Nx
405 0 : IF (.NOT. smeagol_control%aux%isexplicit_Sigma_NyLeft) smeagol_control%aux%Sigma_NyLeft = smeagol_control%aux%Sigma_Ny
406 0 : IF (.NOT. smeagol_control%aux%isexplicit_Sigma_NxRight) smeagol_control%aux%Sigma_NxRight = smeagol_control%aux%Sigma_Nx
407 0 : IF (.NOT. smeagol_control%aux%isexplicit_Sigma_NyRight) smeagol_control%aux%Sigma_NyRight = smeagol_control%aux%Sigma_Ny
408 :
409 0 : smeagolglobal_ndivxy(1) = smeagol_control%aux%Sigma_Nx
410 0 : smeagolglobal_ndivxy(2) = smeagol_control%aux%Sigma_Ny
411 0 : smeagolglobal_ndivxyNL(1, 1) = smeagol_control%aux%Sigma_NxLeft
412 0 : smeagolglobal_ndivxyNL(1, 2) = smeagol_control%aux%Sigma_NyLeft
413 0 : smeagolglobal_ndivxyNL(2, 1) = smeagol_control%aux%Sigma_NxRight
414 0 : smeagolglobal_ndivxyNL(2, 2) = smeagol_control%aux%Sigma_NyRight
415 :
416 0 : CALL SetOptionsSelfEnergies(smeagolglobal_ndivxyNL, 2)
417 :
418 : #:for name1, keyword1, val1 in emtoptions_negfmod_ilist
419 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
420 : #:endfor
421 :
422 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_ilist
423 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
424 : #:endfor
425 :
426 : #:for name1, keyword1, val1 in emtoptions_sigma_ilist
427 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
428 : #:endfor
429 :
430 : #:for name1, keyword1, val1 in emtoptions_negfmod_rlist
431 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
432 : #:endfor
433 :
434 : ! +++ bound states
435 0 : IF (.NOT. smeagol_control%aux%isexplicit_deltamin) smeagol_control%aux%deltamin = delta
436 :
437 : #:for name1, keyword1, val1 in emtoptions_negfmod_explicit_rlist
438 0 : smeagolglobal_${name1}$ = smeagol_control%aux%${name1}$
439 : #:endfor
440 :
441 : #:for name1, keyword1, val1 in emtoptions_negfmod_rydberg_plist
442 0 : smeagolglobal_${name1}$ = smeagol_control%to_smeagol_energy_units*smeagol_control%aux%${name1}$
443 : #:endfor
444 :
445 : ! At present read_options_ImpuritySolver() is a dummy libsmeagol.a subroutine,
446 : ! so we do not call it
447 : !IF (smeagol_control%ComputeImpurityGfMatsubara) THEN
448 : ! CALL read_options_ImpuritySolver(CallImpuritySolver,n1)
449 : !END IF
450 : END IF
451 :
452 : ! *** bound states (re-implemented ReadSpeciesBS() and ReadBSSubSystemBoundaries() subroutines)
453 :
454 : ! bound- state-related global allocatable arrays
455 0 : ALLOCATE (smeagolglobal_deltabss_bs(smeagol_control%aux%nbss))
456 0 : ALLOCATE (smeagolglobal_nebss_bs(smeagol_control%aux%nbss, 2))
457 0 : ALLOCATE (smeagolglobal_orbital_BS(n1))
458 :
459 : ! BS.SubSystemsDelta
460 0 : IF (ALLOCATED(smeagol_control%aux%deltabss_bs)) THEN
461 0 : smeagolglobal_deltabss_bs(:) = smeagol_control%aux%deltabss_bs(:)
462 : ELSE
463 0 : smeagolglobal_deltabss_bs(:) = smeagol_control%aux%deltamin
464 : END IF
465 :
466 : ! BS.SubSystemsBoundaries
467 0 : IF (ALLOCATED(smeagol_control%aux%nebss_bs)) THEN
468 0 : IF (MAXVAL(smeagol_control%aux%nebss_bs) > n1) THEN
469 0 : CALL integer_to_string(MAXVAL(smeagol_control%aux%nebss_bs), actual_val_str)
470 0 : CALL integer_to_string(n1, expected_val_str)
471 : CALL cp_abort(__LOCATION__, &
472 : "The largest index in BS.SubSystemsBoundaries section ("//TRIM(actual_val_str)// &
473 0 : ") exceeds the number of atomic orbitals ("//TRIM(expected_val_str)//").")
474 : END IF
475 0 : smeagolglobal_nebss_bs(:, :) = smeagol_control%aux%nebss_bs(:, :)
476 : ELSE
477 0 : smeagolglobal_nebss_bs(1, 1) = 1
478 0 : smeagolglobal_nebss_bs(1, 2) = n1/smeagol_control%aux%nbss
479 0 : DO i = 2, smeagol_control%aux%nbss
480 0 : smeagolglobal_nebss_bs(i, 1) = smeagolglobal_nebss_bs(i - 1, 2) + 1
481 0 : smeagolglobal_nebss_bs(i, 2) = i*n1/smeagol_control%aux%nbss
482 : END DO
483 0 : smeagolglobal_nebss_bs(smeagol_control%aux%nbss, 2) = n1
484 : END IF
485 :
486 : ! AM.AtomListBS
487 0 : IF (ALLOCATED(smeagol_control%aux%atomlist_bs)) THEN
488 0 : IF (MAXVAL(smeagol_control%aux%atomlist_bs) > nblkcols_total) THEN
489 0 : CALL integer_to_string(MAXVAL(smeagol_control%aux%atomlist_bs), actual_val_str)
490 0 : CALL integer_to_string(nblkcols_total, expected_val_str)
491 : CALL cp_abort(__LOCATION__, &
492 : "The largest atomic index in AM.AtomListBS keyword ("//TRIM(actual_val_str)// &
493 0 : ") exceeds the number of atoms ("//TRIM(expected_val_str)//") in the extended molecule.")
494 : END IF
495 :
496 0 : smeagolglobal_orbital_BS(:) = .FALSE.
497 0 : DO i = 1, SIZE(smeagol_control%aux%atomlist_bs)
498 0 : iatom = smeagol_control%aux%atomlist_bs(i)
499 0 : smeagolglobal_orbital_BS(col_blk_offset(iatom):col_blk_offset(iatom) + col_blk_size(iatom) - 1) = .TRUE.
500 : END DO
501 : ELSE
502 0 : smeagolglobal_orbital_BS(:) = .TRUE.
503 : END IF
504 : #else
505 : CALL cp_abort(__LOCATION__, &
506 : "CP2K was compiled with no SMEAGOL support.")
507 : MARK_USED(smeagol_control)
508 : MARK_USED(matrix_s)
509 : MARK_USED(para_env)
510 : MARK_USED(iter)
511 : MARK_USED(istep)
512 : MARK_USED(inicoor)
513 : MARK_USED(iv)
514 : MARK_USED(delta)
515 : MARK_USED(nk)
516 : ! local variables
517 : MARK_USED(actual_val_str)
518 : MARK_USED(col_blk_offset)
519 : MARK_USED(col_blk_size)
520 : MARK_USED(expected_val_str)
521 : MARK_USED(GetRhoSingleLeadDefault)
522 : MARK_USED(i)
523 : MARK_USED(iatom)
524 : MARK_USED(n1)
525 : MARK_USED(nblkcols_total)
526 : MARK_USED(NParallelK)
527 : MARK_USED(NParallelKbuf)
528 : #endif
529 :
530 0 : CALL timestop(handle)
531 0 : END SUBROUTINE emtrans_options
532 :
533 0 : SUBROUTINE emtrans_deallocate_global_arrays()
534 :
535 : #if defined(__SMEAGOL)
536 0 : IF (ALLOCATED(smeagolglobal_deltabss_bs)) DEALLOCATE (smeagolglobal_deltabss_bs)
537 0 : IF (ALLOCATED(smeagolglobal_nebss_bs)) DEALLOCATE (smeagolglobal_nebss_bs)
538 0 : IF (ALLOCATED(smeagolglobal_orbital_BS)) DEALLOCATE (smeagolglobal_orbital_BS)
539 : #endif
540 :
541 0 : END SUBROUTINE emtrans_deallocate_global_arrays
542 :
543 : END MODULE smeagol_emtoptions
544 :
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