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fde_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7MODULE fde_methods
8 USE cp_control_types, ONLY: dft_control_type,&
9 fde_control_type
10 USE cp_files, ONLY: close_file,&
11 open_file
12 USE cp_log_handling, ONLY: cp_to_string
13 USE input_section_types, ONLY: section_vals_get_subs_vals,&
14 section_vals_type
15 USE kinds, ONLY: dp
16 USE message_passing, ONLY: mp_comm_type,&
17 mp_para_env_type
18 USE pw_env_types, ONLY: pw_env_get,&
19 pw_env_type
20 USE pw_grid_types, ONLY: pw_mode_local
21 USE pw_methods, ONLY: pw_axpy,&
22 pw_copy,&
23 pw_transfer,&
24 pw_zero
25 USE pw_poisson_methods, ONLY: pw_poisson_solve
26 USE pw_poisson_types, ONLY: pw_poisson_type
27 USE pw_pool_types, ONLY: pw_pool_type
28 USE pw_types, ONLY: pw_c1d_gs_type,&
29 pw_r3d_rs_type
30 USE qs_environment_types, ONLY: get_qs_env,&
31 qs_environment_type
32 USE qs_ks_methods, ONLY: calc_rho_tot_gspace
33 USE qs_ks_types, ONLY: get_ks_env,&
34 qs_ks_env_type
35 USE qs_rho_types, ONLY: qs_rho_get,&
36 qs_rho_type
37 USE xc, ONLY: xc_vxc_pw_create
38#include "./base/base_uses.f90"
39
40 IMPLICIT NONE
41 PRIVATE
42
43 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fde_methods'
44
45 PUBLIC :: &
46 fde_build_v_emb, &
47 fde_get_env_density, &
48 fde_spawn, &
49 fde_v_es, &
50 fde_write_pw, &
51 fde_read_pw, &
52 fde_read_results
53
54CONTAINS
55
56! **************************************************************************************************
57!> \brief Build the electrostatic potential of a QS calculation
58!> \param qs_env ...
59!> \param v_es ...
60! **************************************************************************************************
61 SUBROUTINE fde_v_es(qs_env, v_es)
62 TYPE(qs_environment_type), POINTER :: qs_env
63 TYPE(pw_r3d_rs_type), INTENT(OUT) :: v_es
64
65 REAL(kind=dp) :: e_es
66 TYPE(pw_c1d_gs_type) :: rho_tot_g, v_es_g
67 TYPE(pw_env_type), POINTER :: pw_env
68 TYPE(pw_poisson_type), POINTER :: poisson_env
69 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
70 TYPE(qs_rho_type), POINTER :: rho
71
72 NULLIFY (pw_env, poisson_env, auxbas_pw_pool, rho)
73 CALL get_qs_env(qs_env, pw_env=pw_env, rho=rho)
74 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
75
76 CALL auxbas_pw_pool%create_pw(rho_tot_g)
77 CALL pw_zero(rho_tot_g)
78 CALL calc_rho_tot_gspace(rho_tot_g, qs_env, rho)
79
80 CALL auxbas_pw_pool%create_pw(v_es_g)
81 CALL pw_poisson_solve(poisson_env, rho_tot_g, e_es, v_es_g)
82
83 CALL auxbas_pw_pool%create_pw(v_es)
84 CALL pw_transfer(v_es_g, v_es)
85
86 CALL auxbas_pw_pool%give_back_pw(rho_tot_g)
87 CALL auxbas_pw_pool%give_back_pw(v_es_g)
88
89 END SUBROUTINE fde_v_es
90
91! **************************************************************************************************
92!> \brief Copy the electron density from a QS calculation into a new grid
93!> \param qs_env ...
94!> \param rho ...
95! **************************************************************************************************
96 SUBROUTINE fde_get_env_density(qs_env, rho)
97 TYPE(qs_environment_type), POINTER :: qs_env
98 TYPE(pw_r3d_rs_type), INTENT(OUT) :: rho
99
100 INTEGER :: ispin, nspins
101 TYPE(dft_control_type), POINTER :: dft_control
102 TYPE(pw_env_type), POINTER :: pw_env
103 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
104 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
105 TYPE(qs_rho_type), POINTER :: rho_qs
106
107 NULLIFY (dft_control, pw_env, auxbas_pw_pool, rho_r, rho_qs)
108 CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, rho=rho_qs)
109 nspins = dft_control%nspins
110
111 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
112 CALL auxbas_pw_pool%create_pw(rho)
113 CALL pw_zero(rho)
114
115 CALL qs_rho_get(rho_qs, rho_r=rho_r)
116 DO ispin = 1, nspins
117 CALL pw_axpy(rho_r(ispin), rho, 1.0_dp)
118 END DO
119
120 END SUBROUTINE fde_get_env_density
121
122! **************************************************************************************************
123!> \brief Evaluate an XC+KEDF potential and energy for a density
124!> \param ks_env ...
125!> \param pw_env ...
126!> \param xc_section ...
127!> \param rho ...
128!> \param v_xc ...
129!> \param e_xc ...
130! **************************************************************************************************
131 SUBROUTINE fde_vxc_on_grid(ks_env, pw_env, xc_section, rho, v_xc, e_xc)
132 TYPE(qs_ks_env_type), POINTER :: ks_env
133 TYPE(pw_env_type), POINTER :: pw_env
134 TYPE(section_vals_type), POINTER :: xc_section
135 TYPE(pw_r3d_rs_type), INTENT(IN) :: rho
136 TYPE(pw_r3d_rs_type), INTENT(OUT) :: v_xc
137 REAL(kind=dp), INTENT(OUT) :: e_xc
138
139 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc
140 TYPE(pw_c1d_gs_type) :: rho_g_single
141 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
142 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool
143 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc_rho, vxc_tau
144 TYPE(pw_r3d_rs_type), POINTER :: weights
145
146 NULLIFY (auxbas_pw_pool, xc_pw_pool, rho_r, rho_g, tau, vxc_rho, vxc_tau, weights)
147 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool)
148 CALL get_ks_env(ks_env, xcint_weights=weights)
149
150 ALLOCATE (rho_r(1), rho_g(1))
151 rho_r(1) = rho
152 CALL auxbas_pw_pool%create_pw(rho_g_single)
153 CALL pw_transfer(rho, rho_g_single)
154 rho_g(1) = rho_g_single
155
156 CALL xc_vxc_pw_create(vxc_rho=vxc_rho, &
157 vxc_tau=vxc_tau, &
158 exc=e_xc, &
159 rho_r=rho_r, &
160 rho_g=rho_g, &
161 tau=tau, &
162 xc_section=xc_section, &
163 weights=weights, &
164 pw_pool=xc_pw_pool, &
165 compute_virial=.false., &
166 virial_xc=virial_xc)
167
168 CALL auxbas_pw_pool%create_pw(v_xc)
169 CALL pw_copy(vxc_rho(1), v_xc)
170
171 CALL xc_pw_pool%give_back_pw(vxc_rho(1))
172 DEALLOCATE (vxc_rho)
173 IF (ASSOCIATED(vxc_tau)) THEN
174 CALL xc_pw_pool%give_back_pw(vxc_tau(1))
175 DEALLOCATE (vxc_tau)
176 END IF
177 CALL auxbas_pw_pool%give_back_pw(rho_g_single)
178 DEALLOCATE (rho_r, rho_g)
179
180 END SUBROUTINE fde_vxc_on_grid
181
182! **************************************************************************************************
183!> \brief Build the embedding potential and evaluate nonadditive terms of a QS calculation.
184!> \param qs_env ...
185!> \param rho ...
186!> \param v_emb ...
187!> \param e_xc_na ...
188!> \param e_kin_na ...
189! **************************************************************************************************
190 SUBROUTINE fde_build_v_emb(qs_env, rho, v_emb, e_xc_na, e_kin_na)
191 TYPE(qs_environment_type), POINTER :: qs_env
192 TYPE(pw_r3d_rs_type), INTENT(IN) :: rho
193 TYPE(pw_r3d_rs_type), INTENT(OUT) :: v_emb
194 REAL(kind=dp), INTENT(OUT) :: e_xc_na, e_kin_na
195
196 REAL(kind=dp) :: exc_a, exc_ab, exc_b
197 TYPE(dft_control_type), POINTER :: dft_control
198 TYPE(pw_env_type), POINTER :: pw_env
199 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
200 TYPE(pw_r3d_rs_type) :: rho_ab, rho_b_r, v_a, v_ab, v_tmp
201 TYPE(qs_ks_env_type), POINTER :: ks_env
202 TYPE(section_vals_type), POINTER :: input, kg_xc_section, xc_section
203
204 NULLIFY (dft_control, pw_env, auxbas_pw_pool, ks_env, input, xc_section, kg_xc_section)
205 CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, ks_env=ks_env, input=input)
206 cpassert(dft_control%nspins == 1)
207 cpassert(.NOT. dft_control%qs_control%gapw)
208
209 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
210
211 CALL fde_get_env_density(qs_env, rho_b_r)
212 CALL auxbas_pw_pool%create_pw(rho_ab)
213 CALL pw_copy(rho_b_r, rho_ab)
214 CALL pw_axpy(rho, rho_ab, 1.0_dp)
215
216 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
217 kg_xc_section => section_vals_get_subs_vals(input, "DFT%KG_METHOD%XC")
218
219 CALL fde_v_es(qs_env, v_emb)
220
221 CALL fde_vxc_on_grid(ks_env, pw_env, xc_section, rho_ab, v_ab, exc_ab)
222 CALL fde_vxc_on_grid(ks_env, pw_env, xc_section, rho, v_a, exc_a)
223 CALL fde_vxc_on_grid(ks_env, pw_env, xc_section, rho_b_r, v_tmp, exc_b) ! energy only
224 CALL auxbas_pw_pool%give_back_pw(v_tmp)
225 CALL pw_axpy(v_ab, v_emb, 1.0_dp)
226 CALL pw_axpy(v_a, v_emb, -1.0_dp)
227 CALL auxbas_pw_pool%give_back_pw(v_ab)
228 CALL auxbas_pw_pool%give_back_pw(v_a)
229 e_xc_na = exc_ab - exc_a - exc_b
230
231 CALL fde_vxc_on_grid(ks_env, pw_env, kg_xc_section, rho_ab, v_ab, exc_ab)
232 CALL fde_vxc_on_grid(ks_env, pw_env, kg_xc_section, rho, v_a, exc_a)
233 CALL fde_vxc_on_grid(ks_env, pw_env, kg_xc_section, rho_b_r, v_tmp, exc_b) ! energy only
234 CALL auxbas_pw_pool%give_back_pw(v_tmp)
235 CALL pw_axpy(v_ab, v_emb, 1.0_dp)
236 CALL pw_axpy(v_a, v_emb, -1.0_dp)
237 CALL auxbas_pw_pool%give_back_pw(v_ab)
238 CALL auxbas_pw_pool%give_back_pw(v_a)
239 e_kin_na = exc_ab - exc_a - exc_b
240
241 CALL auxbas_pw_pool%give_back_pw(rho_ab)
242 CALL auxbas_pw_pool%give_back_pw(rho_b_r)
243
244 END SUBROUTINE fde_build_v_emb
245
246! **************************************************************************************************
247!> \brief Spawns the subsystem solver. Only the source rank launches the process; the other ranks
248!> wait for it on the broadcasts below
249!> \param fde_control ...
250!> \param input_file ...
251!> \param para_env ...
252! **************************************************************************************************
253 SUBROUTINE fde_spawn(fde_control, input_file, para_env)
254 TYPE(fde_control_type), POINTER :: fde_control
255 CHARACTER(len=*), INTENT(IN) :: input_file
256 TYPE(mp_para_env_type), INTENT(IN) :: para_env
257
258 CHARACTER(len=:), ALLOCATABLE :: command
259 INTEGER :: cmdstat, exitstat
260
261 IF (len_trim(fde_control%workdir) > 0) THEN
262 command = "cd "//trim(fde_control%workdir)//" && "// &
263 trim(fde_control%command)//" "//trim(input_file)
264 ELSE
265 command = trim(fde_control%command)//" "//trim(input_file)
266 END IF
267
268 exitstat = 0
269 cmdstat = 0
270 IF (para_env%is_source()) THEN
271 CALL execute_command_line(command, wait=.true., exitstat=exitstat, cmdstat=cmdstat)
272 END IF
273
274 CALL para_env%bcast(cmdstat)
275 CALL para_env%bcast(exitstat)
276
277 IF (cmdstat /= 0) THEN
278 cpabort("FDE: failed to launch command: "//command)
279 END IF
280 IF (exitstat /= 0) THEN
281 cpabort("FDE: command returned a non-zero exit status: "//trim(cp_to_string(exitstat)))
282 END IF
283
284 END SUBROUTINE fde_spawn
285
286! **************************************************************************************************
287!> \brief Write grid points to disk in the Molcas format, optionally with weights and values.
288!> write_value=.TRUE.: x y z weight value
289!> write_value=.FALSE.: x y z
290!> \param pw ...
291!> \param filename ...
292!> \param write_value ...
293! **************************************************************************************************
294 SUBROUTINE fde_write_pw(pw, filename, write_value)
295 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
296 CHARACTER(len=*), INTENT(IN) :: filename
297 LOGICAL, INTENT(IN) :: write_value
298
299 CHARACTER(len=*), PARAMETER :: routinen = 'fde_write_pw'
300
301 INTEGER :: dest, handle, i1, i2, i3, ip, l1, l2, &
302 l3, mepos, num_pe, source, tag, u1, &
303 u2, u3, unit_nr
304 REAL(kind=dp) :: dvol, x, y, z
305 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: buf
306 TYPE(mp_comm_type) :: group
307
308 CALL timeset(routinen, handle)
309
310 l1 = pw%pw_grid%bounds(1, 1)
311 u1 = pw%pw_grid%bounds(2, 1)
312 l2 = pw%pw_grid%bounds(1, 2)
313 u2 = pw%pw_grid%bounds(2, 2)
314 l3 = pw%pw_grid%bounds(1, 3)
315 u3 = pw%pw_grid%bounds(2, 3)
316 dvol = pw%pw_grid%dvol
317
318 group = pw%pw_grid%para%group
319 mepos = pw%pw_grid%para%group%mepos
320 num_pe = pw%pw_grid%para%group%num_pe
321 tag = 1
322 dest = 0
323
324 unit_nr = -1
325 IF (mepos == dest) THEN
326 CALL open_file(file_name=trim(filename), file_status="REPLACE", file_form="FORMATTED", &
327 file_action="WRITE", unit_number=unit_nr)
328 WRITE (unit_nr, '(I10)') pw%pw_grid%ngpts
329 END IF
330
331 ALLOCATE (buf(l3:u3))
332
333 DO i1 = l1, u1
334 DO i2 = l2, u2
335 IF (pw%pw_grid%para%mode /= pw_mode_local) THEN
336 source = dest
337 DO ip = 0, num_pe - 1
338 IF (pw%pw_grid%para%bo(1, 1, ip, 1) <= i1 - l1 + 1 &
339 .AND. pw%pw_grid%para%bo(2, 1, ip, 1) >= i1 - l1 + 1 &
340 .AND. pw%pw_grid%para%bo(1, 2, ip, 1) <= i2 - l2 + 1 &
341 .AND. pw%pw_grid%para%bo(2, 2, ip, 1) >= i2 - l2 + 1) THEN
342 source = ip
343 END IF
344 END DO
345 ELSE
346 source = dest
347 END IF
348
349 IF (source == dest) THEN
350 IF (mepos == source) buf(:) = pw%array(i1, i2, :)
351 ELSE
352 IF (mepos == source) THEN
353 buf(:) = pw%array(i1, i2, :)
354 CALL group%send(buf, dest, tag)
355 END IF
356 IF (mepos == dest) CALL group%recv(buf, source, tag)
357 END IF
358
359 IF (mepos == dest) THEN
360 DO i3 = l3, u3
361 x = pw%pw_grid%dh(1, 1)*(i1 - l1) &
362 + pw%pw_grid%dh(2, 1)*(i2 - l2) &
363 + pw%pw_grid%dh(3, 1)*(i3 - l3)
364 y = pw%pw_grid%dh(1, 2)*(i1 - l1) &
365 + pw%pw_grid%dh(2, 2)*(i2 - l2) &
366 + pw%pw_grid%dh(3, 2)*(i3 - l3)
367 z = pw%pw_grid%dh(1, 3)*(i1 - l1) &
368 + pw%pw_grid%dh(2, 3)*(i2 - l2) &
369 + pw%pw_grid%dh(3, 3)*(i3 - l3)
370 IF (write_value) THEN
371 WRITE (unit_nr, '(3F16.8,2ES20.10E3)') x, y, z, dvol, buf(i3)
372 ELSE
373 WRITE (unit_nr, '(3F16.8)') x, y, z
374 END IF
375 END DO
376 END IF
377
378 CALL group%sync()
379 END DO
380 END DO
381
382 DEALLOCATE (buf)
383
384 IF (mepos == dest) CALL close_file(unit_number=unit_nr)
385
386 CALL timestop(handle)
387
388 END SUBROUTINE fde_write_pw
389
390! **************************************************************************************************
391!> \brief Read the density in x y z weight value format
392!> \param pw ...
393!> \param filename ...
394! **************************************************************************************************
395 SUBROUTINE fde_read_pw(pw, filename)
396 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: pw
397 CHARACTER(len=*), INTENT(IN) :: filename
398
399 CHARACTER(len=*), PARAMETER :: routinen = 'fde_read_pw'
400
401 INTEGER :: dest, handle, i1, i2, i3, ip, l1, l2, &
402 l3, mepos, npoints, num_pe, source, &
403 tag, u1, u2, u3, unit_nr
404 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: buf
405 TYPE(mp_comm_type) :: group
406
407 CALL timeset(routinen, handle)
408
409 l1 = pw%pw_grid%bounds(1, 1)
410 u1 = pw%pw_grid%bounds(2, 1)
411 l2 = pw%pw_grid%bounds(1, 2)
412 u2 = pw%pw_grid%bounds(2, 2)
413 l3 = pw%pw_grid%bounds(1, 3)
414 u3 = pw%pw_grid%bounds(2, 3)
415
416 group = pw%pw_grid%para%group
417 mepos = pw%pw_grid%para%group%mepos
418 num_pe = pw%pw_grid%para%group%num_pe
419 tag = 1
420 dest = 0
421
422 unit_nr = -1
423 IF (mepos == dest) THEN
424 CALL open_file(file_name=trim(filename), file_status="OLD", file_form="FORMATTED", &
425 file_action="READ", unit_number=unit_nr)
426 READ (unit_nr, *) npoints
427 IF (npoints /= pw%pw_grid%ngpts) THEN
428 cpabort("Number of grid points in file does not match the pw grid")
429 END IF
430 END IF
431
432 ALLOCATE (buf(l3:u3))
433
434 DO i1 = l1, u1
435 DO i2 = l2, u2
436 IF (pw%pw_grid%para%mode /= pw_mode_local) THEN
437 source = dest
438 DO ip = 0, num_pe - 1
439 IF (pw%pw_grid%para%bo(1, 1, ip, 1) <= i1 - l1 + 1 &
440 .AND. pw%pw_grid%para%bo(2, 1, ip, 1) >= i1 - l1 + 1 &
441 .AND. pw%pw_grid%para%bo(1, 2, ip, 1) <= i2 - l2 + 1 &
442 .AND. pw%pw_grid%para%bo(2, 2, ip, 1) >= i2 - l2 + 1) THEN
443 source = ip
444 END IF
445 END DO
446 ELSE
447 source = dest
448 END IF
449
450 IF (mepos == dest) THEN
451 DO i3 = l3, u3
452 READ (unit_nr, *) buf(i3)
453 END DO
454 END IF
455
456 IF (source == dest) THEN
457 IF (mepos == source) pw%array(i1, i2, :) = buf(:)
458 ELSE
459 IF (mepos == dest) CALL group%send(buf, source, tag)
460 IF (mepos == source) THEN
461 CALL group%recv(buf, dest, tag)
462 pw%array(i1, i2, :) = buf(:)
463 END IF
464 END IF
465
466 CALL group%sync()
467 END DO
468 END DO
469
470 DEALLOCATE (buf)
471
472 IF (mepos == dest) CALL close_file(unit_number=unit_nr)
473
474 CALL timestop(handle)
475
476 END SUBROUTINE fde_read_pw
477
478! **************************************************************************************************
479!> \brief Read scalar results returned by the subsystem solver, one value per line, in this order:
480!> E_sub : embedded subsystem total energy
481!> E_emb : embedding energy
482!> E_nuc : nuclear repulsion energy
483!> n_e : number of active-subsystem electrons
484!> n_a : number of nuclei of subsystem A
485!> Followed by n_a lines of
486!> Z_I x_I y_I z_I (charge and coordinates in the CP2K frame)
487!> \param filename ...
488!> \param para_env ...
489!> \param e_sub ...
490!> \param e_emb ...
491!> \param e_nuc ...
492!> \param n_e ...
493!> \param n_a ...
494!> \param z_a ...
495!> \param r_a ...
496! **************************************************************************************************
497 SUBROUTINE fde_read_results(filename, para_env, e_sub, e_emb, e_nuc, n_e, n_a, z_a, r_a)
498 CHARACTER(len=*), INTENT(IN) :: filename
499 TYPE(mp_para_env_type), INTENT(IN) :: para_env
500 REAL(kind=dp), INTENT(OUT) :: e_sub, e_emb, e_nuc, n_e
501 INTEGER, INTENT(OUT) :: n_a
502 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
503 INTENT(OUT) :: z_a
504 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
505 INTENT(OUT) :: r_a
506
507 INTEGER :: iatom, unit_nr
508 REAL(kind=dp), DIMENSION(4) :: vals
509
510 vals = 0.0_dp
511 n_a = 0
512 IF (para_env%is_source()) THEN
513 CALL open_file(file_name=trim(filename), file_status="OLD", file_form="FORMATTED", &
514 file_action="READ", unit_number=unit_nr)
515 READ (unit_nr, *) vals(1)
516 READ (unit_nr, *) vals(2)
517 READ (unit_nr, *) vals(3)
518 READ (unit_nr, *) vals(4)
519 READ (unit_nr, *) n_a
520 END IF
521 CALL para_env%bcast(vals)
522 CALL para_env%bcast(n_a)
523
524 ALLOCATE (z_a(n_a), r_a(3, n_a))
525 z_a = 0.0_dp
526 r_a = 0.0_dp
527 IF (para_env%is_source()) THEN
528 DO iatom = 1, n_a
529 READ (unit_nr, *) z_a(iatom), r_a(1, iatom), r_a(2, iatom), r_a(3, iatom)
530 END DO
531 CALL close_file(unit_number=unit_nr)
532 END IF
533 CALL para_env%bcast(z_a)
534 CALL para_env%bcast(r_a)
535
536 e_sub = vals(1)
537 e_emb = vals(2)
538 e_nuc = vals(3)
539 n_e = vals(4)
540
541 END SUBROUTINE fde_read_results
542
543END MODULE fde_methods
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:323
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:123
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
fde_methods
Definition fde_methods.F:7
fde_methods::fde_read_results
subroutine, public fde_read_results(filename, para_env, e_sub, e_emb, e_nuc, n_e, n_a, z_a, r_a)
Read scalar results returned by the subsystem solver, one value per line, in this order: E_sub : embe...
Definition fde_methods.F:498
fde_methods::fde_read_pw
subroutine, public fde_read_pw(pw, filename)
Read the density in x y z weight value format.
Definition fde_methods.F:396
fde_methods::fde_write_pw
subroutine, public fde_write_pw(pw, filename, write_value)
Write grid points to disk in the Molcas format, optionally with weights and values....
Definition fde_methods.F:295
fde_methods::fde_build_v_emb
subroutine, public fde_build_v_emb(qs_env, rho, v_emb, e_xc_na, e_kin_na)
Build the embedding potential and evaluate nonadditive terms of a QS calculation.
Definition fde_methods.F:191
fde_methods::fde_v_es
subroutine, public fde_v_es(qs_env, v_es)
Build the electrostatic potential of a QS calculation.
Definition fde_methods.F:62
fde_methods::fde_spawn
subroutine, public fde_spawn(fde_control, input_file, para_env)
Spawns the subsystem solver. Only the source rank launches the process; the other ranks wait for it o...
Definition fde_methods.F:254
fde_methods::fde_get_env_density
subroutine, public fde_get_env_density(qs_env, rho)
Copy the electron density from a QS calculation into a new grid.
Definition fde_methods.F:97
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
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
Definition input_section_types.F:735
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_grid_types
Definition pw_grid_types.F:13
pw_grid_types::pw_mode_local
integer, parameter, public pw_mode_local
Definition pw_grid_types.F:27
pw_methods
Definition pw_methods.F:25
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::calc_rho_tot_gspace
subroutine, public calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
...
Definition qs_ks_methods.F:1494
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_vxc_pw_create
subroutine, public xc_vxc_pw_create(vxc_rho, vxc_tau, exc, rho_r, rho_g, tau, xc_section, weights, pw_pool, compute_virial, virial_xc, exc_r)
Exchange and Correlation functional calculations.
Definition xc.F:483
cp_control_types::dft_control_type
Definition cp_control_types.F:780
cp_control_types::fde_control_type
Definition cp_control_types.F:491
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_comm_type
Definition message_passing.F:179
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62