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xc_b97.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief calculates the b97 correlation functional
10!> \note
11!> This was generated with the help of a maple worksheet that you can
12!> find under doc/b97.mw .
13!> I did not add 3. derivatives in the polazied (lsd) case because it
14!> would have added lots of code. If you need them the worksheet
15!> is already prepared for them, and by uncommenting a couple of lines
16!> you should be able to generate them.
17!> Other parametrizations (B97-1 by FA Hamprecht, AJ Cohen, DJ Tozer, NC Handy)
18!> could be easily added, the maple file should be straightforward to extend
19!> to HCTH (and thus implement it also for unrestricted calculations).
20!> \par History
21!> 01.2009 created [fawzi]
22!> \author fawzi
23! **************************************************************************************************
24MODULE xc_b97
25 USE bibliography, ONLY: becke1997,&
26 grimme2006,&
27 cite_reference
28 USE input_section_types, ONLY: section_vals_type,&
29 section_vals_val_get
30 USE kinds, ONLY: dp
31 USE mathconstants, ONLY: pi
32 USE xc_derivative_desc, ONLY: deriv_norm_drho,&
33 deriv_norm_drhoa,&
34 deriv_norm_drhob,&
35 deriv_rho,&
36 deriv_rhoa,&
37 deriv_rhob
38 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
39 xc_dset_get_derivative
40 USE xc_derivative_types, ONLY: xc_derivative_get,&
41 xc_derivative_type
42 USE xc_input_constants, ONLY: xc_b97_3c,&
43 xc_b97_grimme,&
44 xc_b97_mardirossian,&
45 xc_b97_orig
46 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
47 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
48 xc_rho_set_type
49#include "../base/base_uses.f90"
50
51 IMPLICIT NONE
52 PRIVATE
53
54 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
55 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_b97'
56
57 PUBLIC :: b97_lda_info, b97_lsd_info, b97_lda_eval, b97_lsd_eval
58
59 REAL(dp), DIMENSION(10) :: params_b97_orig = (/0.8094_dp, 0.5073_dp, 0.7481_dp, &
60 0.9454_dp, 0.7471_dp, -4.5961_dp, 0.1737_dp, 2.3487_dp, -2.4868_dp, 1.0_dp - 0.1943_dp/)
61 REAL(dp), DIMENSION(10) :: params_b97_grimme = (/1.08662_dp, -0.52127_dp, 3.25429_dp, &
62 0.69041_dp, 6.30270_dp, -14.9712_dp, 0.22340_dp, -1.56208_dp, 1.94293_dp, 1.0_dp/)
63 REAL(dp), DIMENSION(10) :: params_b97_mardirossian = (/0.833_dp, 0.603_dp, 1.194_dp, &
64 1.219_dp, -1.850_dp, 0.00_dp, 0.556_dp, -0.257_dp, 0.00_dp, 1.0_dp/)
65 REAL(dp), DIMENSION(10) :: params_b97_3c = (/1.076616_dp, -0.469912_dp, 3.322442_dp, &
66 0.635047_dp, 5.532103_dp, -15.301575_dp, 0.543788_dp, -1.444420_dp, 1.637436_dp, 1.0_dp/)
67
68CONTAINS
69
70! **************************************************************************************************
71!> \brief ...
72!> \param param ...
73!> \param lda ...
74!> \param sx ...
75!> \param sc ...
76!> \param reference ...
77!> \param shortform ...
78! **************************************************************************************************
79 SUBROUTINE b97_ref(param, lda, sx, sc, reference, shortform)
80 INTEGER :: param
81 LOGICAL :: lda
82 REAL(dp), INTENT(in) :: sx, sc
83 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
84
85 CHARACTER(20) :: pol
86
87 IF (lda) THEN
88 pol = "(unpolarized)"
89 ELSE
90 pol = "(polarized)"
91 END IF
92 SELECT CASE (param)
93 CASE (xc_b97_orig)
94 CALL cite_reference(becke1997)
95 IF (sx == 1._dp .AND. sc == 1._dp) THEN
96 IF (PRESENT(reference)) THEN
97 reference = "A.D.Becke, "// &
98 "J. Chem. Phys, vol. 107, pp. 8554, (1997), needs exact x, "// &
99 pol
100 END IF
101 IF (PRESENT(shortform)) THEN
102 shortform = "B97, Becke 1997 xc functional, needs exact x "//pol
103 END IF
104 ELSE
105 IF (PRESENT(reference)) THEN
106 WRITE (reference, "(a,a,'sx=',f5.3,'sc=',f5.3,a,a)") &
107 "A.D.Becke, ", &
108 "J. Chem. Phys, vol. 107, pp. 8554, (1997)", &
109 sx, sc, ", needs exact x ", pol
110 END IF
111 IF (PRESENT(shortform)) THEN
112 WRITE (shortform, "(a,a,'sx=',f5.3,'sc=',f5.3)") &
113 "B97, Becke 1997 xc functional (unpolarized)", pol, sx, sc
114 END IF
115 END IF
116 CASE (xc_b97_grimme)
117 CALL cite_reference(becke1997)
118 CALL cite_reference(grimme2006)
119 IF (sx == 1._dp .AND. sc == 1._dp) THEN
120 IF (PRESENT(reference)) THEN
121 reference = "B97-D, Grimme xc functional,"// &
122 " J Comput Chem 27: 1787-1799 (2006),"// &
123 " needs C6 dispersion "//pol
124 END IF
125 IF (PRESENT(shortform)) THEN
126 shortform = "B97-D, Grimme xc functional "//pol
127 END IF
128 ELSE
129 IF (PRESENT(reference)) THEN
130 WRITE (reference, "(a,a,3x,' sx=',f6.3,' sc=',f6.3,1x,a)") &
131 "B97-D, Grimme xc functional,", &
132 " J Comput Chem 27: 1787-1799 (2006) ", &
133 sx, sc, pol
134 END IF
135 IF (PRESENT(shortform)) THEN
136 WRITE (shortform, "(a,a,3x,' sx=',f6.3,' sc=',f6.3,' (LDA)')") &
137 "B97-D, Grimme xc functional ", pol, sx, sc
138 END IF
139 END IF
140 CASE (xc_b97_mardirossian)
141 CALL cite_reference(becke1997)
142! CALL cite_reference(Mardirossian2014)
143 IF (sx == 1._dp .AND. sc == 1._dp) THEN
144 IF (PRESENT(reference)) THEN
145 reference = "wB97X-V, xc functional,"// &
146 " Mardirossian and Head-Gordon, PCCP DOI: 10.1039/c3cp54374a,"// &
147 " needs HFX exchange and VV10 dispersion (NOT TESTED)"//pol
148 END IF
149 IF (PRESENT(shortform)) THEN
150 shortform = "wB97X-V, HFX+B97+VV10 functional (NOT TESTED)"//pol
151 END IF
152 ELSE
153 cpabort("Unsupported scaling factors")
154 END IF
155 CASE (xc_b97_3c)
156 CALL cite_reference(becke1997)
157! CALL cite_reference(Mardirossian2014)
158 IF (sx == 1._dp .AND. sc == 1._dp) THEN
159 IF (PRESENT(reference)) THEN
160 reference = "B97-3c composite method,"// &
161 " S. Grimme, A. Hansen, no reference available, yet,"// &
162 " use TZVP basis set, D3(BJ) dispersion correction"// &
163 " with CALCULATE_C9_TERM and SRB correction"//pol
164 END IF
165 IF (PRESENT(shortform)) THEN
166 shortform = "B97-3c composite method"//pol
167 END IF
168 ELSE
169 cpabort("Unsupported scaling factors")
170 END IF
171 CASE default
172 cpabort("Unsupported parametrization")
173 END SELECT
174 END SUBROUTINE b97_ref
175
176! **************************************************************************************************
177!> \brief return various information on the functional
178!> \param b97_params section selecting the various parameters for the functional
179!> \param reference string with the reference of the actual functional
180!> \param shortform string with the shortform of the functional name
181!> \param needs the components needed by this functional are set to
182!> true (does not set the unneeded components to false)
183!> \param max_deriv ...
184!> \author fawzi
185! **************************************************************************************************
186 SUBROUTINE b97_lda_info(b97_params, reference, shortform, needs, max_deriv)
187 TYPE(section_vals_type), POINTER :: b97_params
188 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
189 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
190 INTEGER, INTENT(out), OPTIONAL :: max_deriv
191
192 INTEGER :: param
193 REAL(kind=dp) :: sc, sx
194
195 CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
196 CALL section_vals_val_get(b97_params, "scale_x", r_val=sx)
197 CALL section_vals_val_get(b97_params, "scale_c", r_val=sc)
198
199 CALL b97_ref(param, .true., sx, sc, reference, shortform)
200 IF (PRESENT(needs)) THEN
201 needs%rho = .true.
202 needs%norm_drho = .true.
203 END IF
204 IF (PRESENT(max_deriv)) max_deriv = 2
205
206 END SUBROUTINE b97_lda_info
207
208! **************************************************************************************************
209!> \brief return various information on the functional
210!> \param b97_params section selecting the various parameters for the functional
211!> \param reference string with the reference of the actual functional
212!> \param shortform string with the shortform of the functional name
213!> \param needs the components needed by this functional are set to
214!> true (does not set the unneeded components to false)
215!> \param max_deriv ...
216!> \author fawzi
217! **************************************************************************************************
218 SUBROUTINE b97_lsd_info(b97_params, reference, shortform, needs, max_deriv)
219 TYPE(section_vals_type), POINTER :: b97_params
220 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
221 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
222 INTEGER, INTENT(out), OPTIONAL :: max_deriv
223
224 INTEGER :: param
225 REAL(kind=dp) :: sc, sx
226
227 CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
228 CALL section_vals_val_get(b97_params, "scale_x", r_val=sx)
229 CALL section_vals_val_get(b97_params, "scale_c", r_val=sc)
230
231 CALL b97_ref(param, .false., sx, sc, reference, shortform)
232 IF (PRESENT(needs)) THEN
233 needs%rho_spin = .true.
234 needs%norm_drho_spin = .true.
235 END IF
236 IF (PRESENT(max_deriv)) max_deriv = 2
237
238 END SUBROUTINE b97_lsd_info
239
240! **************************************************************************************************
241!> \brief evaluates the b97 correlation functional for lda
242!> \param rho_set the density where you want to evaluate the functional
243!> \param deriv_set place where to store the functional derivatives (they are
244!> added to the derivatives)
245!> \param grad_deriv degree of the derivative that should be evaluated,
246!> if positive all the derivatives up to the given degree are evaluated,
247!> if negative only the given degree is calculated
248!> \param b97_params ...
249!> \author fawzi
250! **************************************************************************************************
251 SUBROUTINE b97_lda_eval(rho_set, deriv_set, grad_deriv, b97_params)
252 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
253 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
254 INTEGER, INTENT(in) :: grad_deriv
255 TYPE(section_vals_type), POINTER :: b97_params
256
257 CHARACTER(len=*), PARAMETER :: routinen = 'b97_lda_eval'
258
259 INTEGER :: handle, npoints, param
260 INTEGER, DIMENSION(2, 3) :: bo
261 REAL(kind=dp) :: epsilon_norm_drho, epsilon_rho, scale_c, &
262 scale_x
263 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrho, &
264 e_ndrho_ndrho, e_ndrho_ndrho_ndrho, e_ndrho_ndrho_rho, e_ndrho_rho, e_ndrho_rho_rho, &
265 e_rho, e_rho_rho, e_rho_rho_rho, norm_drho, rho
266 TYPE(xc_derivative_type), POINTER :: deriv
267
268 CALL timeset(routinen, handle)
269
270 CALL xc_rho_set_get(rho_set, rho=rho, &
271 norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, &
272 drho_cutoff=epsilon_norm_drho)
273 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
274
275 dummy => rho
276
277 e_0 => dummy
278 e_rho => dummy
279 e_ndrho => dummy
280 e_rho_rho => dummy
281 e_ndrho_rho => dummy
282 e_ndrho_ndrho => dummy
283 e_rho_rho_rho => dummy
284 e_ndrho_rho_rho => dummy
285 e_ndrho_ndrho_rho => dummy
286 e_ndrho_ndrho_ndrho => dummy
287
288 IF (grad_deriv >= 0) THEN
289 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
290 allocate_deriv=.true.)
291 CALL xc_derivative_get(deriv, deriv_data=e_0)
292 END IF
293 IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
294 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
295 allocate_deriv=.true.)
296 CALL xc_derivative_get(deriv, deriv_data=e_rho)
297 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
298 allocate_deriv=.true.)
299 CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
300 END IF
301 IF (grad_deriv >= 2 .OR. grad_deriv == -2) THEN
302 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
303 allocate_deriv=.true.)
304 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
305 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho, deriv_rho], &
306 allocate_deriv=.true.)
307 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho)
308 deriv => xc_dset_get_derivative(deriv_set, &
309 [deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
310 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho)
311 END IF
312 IF (grad_deriv >= 3 .OR. grad_deriv == -3) THEN
313 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
314 allocate_deriv=.true.)
315 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
316 deriv => xc_dset_get_derivative(deriv_set, &
317 [deriv_norm_drho, deriv_rho, deriv_rho], allocate_deriv=.true.)
318 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho_rho)
319 deriv => xc_dset_get_derivative(deriv_set, &
320 [deriv_norm_drho, deriv_norm_drho, deriv_rho], allocate_deriv=.true.)
321 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_rho)
322 deriv => xc_dset_get_derivative(deriv_set, &
323 [deriv_norm_drho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
324 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho)
325 END IF
326 IF (grad_deriv > 3 .OR. grad_deriv < -3) THEN
327 cpabort("derivatives bigger than 3 not implemented")
328 END IF
329
330 CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
331 CALL section_vals_val_get(b97_params, "scale_c", r_val=scale_c)
332 CALL section_vals_val_get(b97_params, "scale_x", r_val=scale_x)
333
334!$OMP PARALLEL DEFAULT(NONE) &
335!$OMP SHARED(rho, norm_drho, e_0, e_rho, e_ndrho, e_rho_rho) &
336!$OMP SHARED(e_ndrho_rho, e_ndrho_ndrho) &
337!$OMP SHARED(grad_deriv, npoints, epsilon_rho) &
338!$OMP SHARED(epsilon_norm_drho, param, scale_c, scale_x)
339
340 CALL b97_lda_calc(rho_tot=rho, norm_drho=norm_drho, &
341 e_0=e_0, e_r=e_rho, e_ndr=e_ndrho, e_r_r=e_rho_rho, &
342 e_r_ndr=e_ndrho_rho, e_ndr_ndr=e_ndrho_ndrho, &
343 ! e_rho_rho_rho=e_rho_rho_rho, e_ndrho_rho_rho=e_ndrho_rho_rho,&
344 ! e_ndrho_ndrho_rho=e_ndrho_ndrho_rho,e_ndrho_ndrho_ndrho=e_ndrho_ndrho_ndrho,&
345 grad_deriv=grad_deriv, &
346 npoints=npoints, epsilon_rho=epsilon_rho, &
347 param=param, scale_c_in=scale_c, scale_x_in=scale_x)
348
349!$OMP END PARALLEL
350
351 NULLIFY (dummy)
352 CALL timestop(handle)
353 END SUBROUTINE b97_lda_eval
354
355! **************************************************************************************************
356!> \brief evaluates the b 97 xc functional for lsd
357!> \param rho_set ...
358!> \param deriv_set ...
359!> \param grad_deriv ...
360!> \param b97_params ...
361!> \author fawzi
362! **************************************************************************************************
363 SUBROUTINE b97_lsd_eval(rho_set, deriv_set, grad_deriv, b97_params)
364 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
365 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
366 INTEGER, INTENT(in) :: grad_deriv
367 TYPE(section_vals_type), POINTER :: b97_params
368
369 CHARACTER(len=*), PARAMETER :: routinen = 'b97_lsd_eval'
370
371 INTEGER :: handle, npoints, param
372 INTEGER, DIMENSION(2, 3) :: bo
373 REAL(kind=dp) :: epsilon_rho, scale_c, scale_x
374 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndra, e_ndra_ndra, &
375 e_ndra_ndrb, e_ndra_ra, e_ndra_rb, e_ndrb, e_ndrb_ndrb, e_ndrb_ra, e_ndrb_rb, e_ra, &
376 e_ra_ra, e_ra_rb, e_rb, e_rb_rb, norm_drhoa, norm_drhob, rhoa, rhob
377 TYPE(xc_derivative_type), POINTER :: deriv
378
379 CALL timeset(routinen, handle)
380 NULLIFY (deriv)
381
382 CALL xc_rho_set_get(rho_set, &
383 rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
384 norm_drhob=norm_drhob, &
385 rho_cutoff=epsilon_rho, &
386 local_bounds=bo)
387 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
388
389 dummy => rhoa
390 e_0 => dummy
391 e_ra => dummy
392 e_rb => dummy
393 e_ndra => dummy
394 e_ndrb => dummy
395
396 e_ndra_ra => dummy
397 e_ndra_rb => dummy
398 e_ndrb_rb => dummy
399 e_ndrb_ra => dummy
400
401 e_ndra_ndra => dummy
402 e_ndrb_ndrb => dummy
403 e_ndra_ndrb => dummy
404
405 e_ra_ra => dummy
406 e_ra_rb => dummy
407 e_rb_rb => dummy
408
409 IF (grad_deriv >= 0) THEN
410 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
411 allocate_deriv=.true.)
412 CALL xc_derivative_get(deriv, deriv_data=e_0)
413 END IF
414 IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
415 deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa], &
416 allocate_deriv=.true.)
417 CALL xc_derivative_get(deriv, deriv_data=e_ra)
418 deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob], &
419 allocate_deriv=.true.)
420 CALL xc_derivative_get(deriv, deriv_data=e_rb)
421 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa], &
422 allocate_deriv=.true.)
423 CALL xc_derivative_get(deriv, deriv_data=e_ndra)
424 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob], &
425 allocate_deriv=.true.)
426 CALL xc_derivative_get(deriv, deriv_data=e_ndrb)
427 END IF
428 IF (grad_deriv >= 2 .OR. grad_deriv == -2) THEN
429 deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhoa], &
430 allocate_deriv=.true.)
431 CALL xc_derivative_get(deriv, deriv_data=e_ra_ra)
432 deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhob], &
433 allocate_deriv=.true.)
434 CALL xc_derivative_get(deriv, deriv_data=e_ra_rb)
435 deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob, deriv_rhob], &
436 allocate_deriv=.true.)
437 CALL xc_derivative_get(deriv, deriv_data=e_rb_rb)
438 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa, deriv_rhoa], &
439 allocate_deriv=.true.)
440 CALL xc_derivative_get(deriv, deriv_data=e_ndra_ra)
441 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa, deriv_rhob], &
442 allocate_deriv=.true.)
443 CALL xc_derivative_get(deriv, deriv_data=e_ndra_rb)
444 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob, deriv_rhob], &
445 allocate_deriv=.true.)
446 CALL xc_derivative_get(deriv, deriv_data=e_ndrb_rb)
447 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob, deriv_rhoa], &
448 allocate_deriv=.true.)
449 CALL xc_derivative_get(deriv, deriv_data=e_ndrb_ra)
450 deriv => xc_dset_get_derivative(deriv_set, &
451 [deriv_norm_drhoa, deriv_norm_drhoa], allocate_deriv=.true.)
452 CALL xc_derivative_get(deriv, deriv_data=e_ndra_ndra)
453 deriv => xc_dset_get_derivative(deriv_set, &
454 [deriv_norm_drhoa, deriv_norm_drhob], allocate_deriv=.true.)
455 CALL xc_derivative_get(deriv, deriv_data=e_ndra_ndrb)
456 deriv => xc_dset_get_derivative(deriv_set, &
457 [deriv_norm_drhob, deriv_norm_drhob], allocate_deriv=.true.)
458 CALL xc_derivative_get(deriv, deriv_data=e_ndrb_ndrb)
459 END IF
460 IF (grad_deriv >= 3 .OR. grad_deriv == -3) THEN
461 ! to do
462 END IF
463
464 CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
465 CALL section_vals_val_get(b97_params, "scale_x", r_val=scale_x)
466 CALL section_vals_val_get(b97_params, "scale_c", r_val=scale_c)
467
468!$OMP PARALLEL DEFAULT (NONE) &
469!$OMP SHARED(rhoa, rhob, norm_drhoa, norm_drhob, e_0, e_ra) &
470!$OMP SHARED(e_rb, e_ndra, e_ndrb, e_ra_ra, e_ra_rb, e_rb_rb) &
471!$OMP SHARED(e_ndra_ra, e_ndrb_ra, e_ndrb_rb, e_ndra_rb) &
472!$OMP SHARED(e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb) &
473!$OMP SHARED(grad_deriv, npoints, param, scale_c, scale_x) &
474!$OMP SHARED(epsilon_rho)
475
476 CALL b97_lsd_calc( &
477 rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
478 norm_drhob=norm_drhob, e_0=e_0, &
479 e_ra=e_ra, e_rb=e_rb, &
480 e_ndra=e_ndra, e_ndrb=e_ndrb, &
481 e_ra_ra=e_ra_ra, e_ra_rb=e_ra_rb, e_rb_rb=e_rb_rb, &
482 e_ra_ndra=e_ndra_ra, e_ra_ndrb=e_ndrb_ra, &
483 e_rb_ndrb=e_ndrb_rb, e_rb_ndra=e_ndra_rb, &
484 e_ndra_ndra=e_ndra_ndra, e_ndrb_ndrb=e_ndrb_ndrb, &
485 e_ndra_ndrb=e_ndra_ndrb, &
486 grad_deriv=grad_deriv, npoints=npoints, &
487 epsilon_rho=epsilon_rho, &
488 param=param, scale_c_in=scale_c, scale_x_in=scale_x)
489
490!$OMP END PARALLEL
491
492 NULLIFY (dummy)
493 CALL timestop(handle)
494 END SUBROUTINE b97_lsd_eval
495
496! **************************************************************************************************
497!> \brief ...
498!> \param param ...
499!> \return ...
500! **************************************************************************************************
501 FUNCTION b97_coeffs(param) RESULT(res)
502 INTEGER, INTENT(in) :: param
503 REAL(dp), DIMENSION(10) :: res
504
505 SELECT CASE (param)
506 CASE (xc_b97_orig)
507 res = params_b97_orig
508 CASE (xc_b97_grimme)
509 res = params_b97_grimme
510 CASE (xc_b97_mardirossian)
511 res = params_b97_mardirossian
512 CASE (xc_b97_3c)
513 res = params_b97_3c
514 CASE default
515 cpabort("Unsupported parametrization")
516 res = 0.0_dp
517 END SELECT
518 END FUNCTION b97_coeffs
519
520! **************************************************************************************************
521!> \brief low level calculation of the b97 exchange-correlation functional for lsd
522!> \param rhoa alpha spin density
523!> \param rhob beta spin desnity
524!> \param norm_drhoa || grad rhoa ||
525!> \param norm_drhob || grad rhoa ||
526!> \param e_0 adds to it the local value of the functional
527!> \param e_ra derivative of the functional with respect to ra
528!> \param e_rb derivative of the functional with respect to rb
529!> \param e_ndra derivative of the functional with respect to ndra
530!> \param e_ndrb derivative of the functional with respect to ndrb
531!> \param e_ra_ndra derivative of the functional with respect to ra_ndra
532!> \param e_ra_ndrb derivative of the functional with respect to ra_ndrb
533!> \param e_rb_ndra derivative of the functional with respect to rb_ndra
534!> \param e_rb_ndrb derivative of the functional with respect to rb_ndrb
535!> \param e_ndra_ndra derivative of the functional with respect to ndra_ndra
536!> \param e_ndrb_ndrb derivative of the functional with respect to ndrb_ndrb
537!> \param e_ndra_ndrb derivative of the functional with respect to ndra_ndrb
538!> \param e_ra_ra derivative of the functional with respect to ra_ra
539!> \param e_ra_rb derivative of the functional with respect to ra_rb
540!> \param e_rb_rb derivative of the functional with respect to rb_rb
541!> \param grad_deriv ...
542!> \param npoints ...
543!> \param epsilon_rho ...
544!> \param param ...
545!> \param scale_c_in derivative of the functional with respect to c_in
546!> \param scale_x_in derivative of the functional with respect to x_in
547!> \author fawzi
548! **************************************************************************************************
549 SUBROUTINE b97_lsd_calc(rhoa, rhob, norm_drhoa, norm_drhob, &
550 e_0, e_ra, e_rb, e_ndra, e_ndrb, &
551 e_ra_ndra, e_ra_ndrb, e_rb_ndra, e_rb_ndrb, &
552 e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, &
553 e_ra_ra, e_ra_rb, e_rb_rb, &
554 grad_deriv, npoints, epsilon_rho, &
555 param, scale_c_in, scale_x_in)
556 REAL(kind=dp), DIMENSION(*), INTENT(in) :: rhoa, rhob, norm_drhoa, norm_drhob
557 REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_ra, e_rb, e_ndra, e_ndrb, e_ra_ndra, &
558 e_ra_ndrb, e_rb_ndra, e_rb_ndrb, e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, e_ra_ra, e_ra_rb, &
559 e_rb_rb
560 INTEGER, INTENT(in) :: grad_deriv, npoints
561 REAL(kind=dp), INTENT(in) :: epsilon_rho
562 INTEGER, INTENT(in) :: param
563 REAL(kind=dp), INTENT(in) :: scale_c_in, scale_x_in
564
565 INTEGER :: ii
566 REAL(kind=dp) :: a_1, a_2, a_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, alpha_c1rhoa, &
567 alpha_c1rhob, alpha_crhoa, alpha_crhob, beta_1_1, beta_1_2, beta_1_3, beta_2_1, beta_2_2, &
568 beta_2_3, beta_3_1, beta_3_2, beta_3_3, beta_4_1, beta_4_2, beta_4_3, c_cab_0, c_cab_1, &
569 c_cab_2, c_css_0, c_css_1, c_css_2, c_x_0, c_x_1, c_x_2, chi, chirhoa, chirhoarhoa, &
570 chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, e_c_u_01rhob, e_c_u_0rhoa, &
571 e_c_u_0rhoarhoa, e_c_u_0rhoarhob, e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, &
572 e_lsda_c_a, e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa
573 REAL(kind=dp) :: e_lsda_c_abrhob, e_lsda_c_arhoa, e_lsda_c_arhoarhoa, e_lsda_c_b, &
574 e_lsda_c_b1rhob, e_lsda_c_brhob, e_lsda_c_brhobrhob, e_lsda_x_a, e_lsda_x_arhoa, &
575 e_lsda_x_b, e_lsda_x_brhob, epsilon_c_unif, epsilon_c_unif1rhoa, epsilon_c_unif1rhob, &
576 epsilon_c_unif_a, epsilon_c_unif_a1rhoa, epsilon_c_unif_arhoa, epsilon_c_unif_b, &
577 epsilon_c_unif_b1rhob, epsilon_c_unif_brhob, epsilon_c_unifrhoa, epsilon_c_unifrhob, exc, &
578 exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, exc_norm_drhoa_norm_drhob, exc_norm_drhob, &
579 exc_norm_drhob_norm_drhob, exc_rhoa, exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob
580 REAL(kind=dp) :: exc_rhoa_rhoa, exc_rhoa_rhob, exc_rhob, exc_rhob_norm_drhoa, &
581 exc_rhob_norm_drhob, exc_rhob_rhob, f, f1rhoa, f1rhob, frhoa, frhoarhoa, frhoarhob, &
582 frhob, frhobrhob, gamma_c_ab, gamma_c_ss, gamma_x, gc_a, gc_ab, gc_abnorm_drhoa, &
583 gc_abnorm_drhob, gc_abrhoa, gc_abrhob, gc_anorm_drhoa, gc_arhoa, gc_b, gc_bnorm_drhob, &
584 gc_brhob, gx_a, gx_anorm_drhoa, gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, my_norm_drhoa, &
585 my_norm_drhob, my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, rs_a, rs_arhoa, rs_arhoarhoa, &
586 rs_b, rs_brhob, rs_brhobrhob, rsrhoa, rsrhoarhoa, rsrhoarhob, rsrhob, rsrhobrhob, s_a
587 REAL(kind=dp) :: s_a_2, s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
588 s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, s_a_2rhoarhoa, s_anorm_drhoa, &
589 s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, s_avg_2, s_avg_21norm_drhoa, s_avg_21norm_drhob, &
590 s_avg_21rhoa, s_avg_21rhob, s_avg_2norm_drhoa, s_avg_2norm_drhoanorm_drhoa, &
591 s_avg_2norm_drhob, s_avg_2norm_drhobnorm_drhob, s_avg_2rhoa, s_avg_2rhoanorm_drhoa, &
592 s_avg_2rhoarhoa, s_avg_2rhob, s_avg_2rhobnorm_drhob, s_avg_2rhobrhob, s_b, s_b_2, &
593 s_b_21norm_drhob, s_b_21rhob, s_b_2norm_drhob, s_b_2norm_drhobnorm_drhob, s_b_2rhob, &
594 s_b_2rhobnorm_drhob
595 REAL(kind=dp) :: s_b_2rhobrhob, s_bnorm_drhob, s_brhob, s_brhobnorm_drhob, s_brhobrhob, &
596 scale_c, scale_x, t1, t101, t1012, t1014, t102, t1047, t1049, t105, t106, t107, t108, &
597 t110, t1107, t112, t113, t1136, t1152, t1157, t116, t1161, t1165, t117, t1172, t1173, &
598 t1175, t12, t120, t1201, t1205, t122, t1236, t125, t127, t1270, t128, t129, t1299, t13, &
599 t1321, t1324, t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, t1394, &
600 t14, t1406, t1407, t1419, t142, t1422, t1436, t1437, t144, t1440, t1451, t1452, t1455, &
601 t1457, t1458, t147, t149, t15, t150, t151, t155, t156, t1571, t1589, t1590
602 REAL(kind=dp) :: t1593, t16, t160, t1605, t161, t162, t163, t164, t165, t166, t167, t168, &
603 t170, t1719, t173, t1738, t1753, t176, t18, t186, t188, t191, t192, t194, t196, t197, &
604 t198, t199, t2, t20, t207, t208, t209, t21, t210, t212, t216, t220, t221, t222, t223, &
605 t224, t228, t232, t235, t236, t237, t239, t243, t244, t245, t246, t25, t250, t256, t257, &
606 t258, t26, t260, t264, t265, t266, t267, t27, t271, t277, t278, t279, t28, t285, t287, &
607 t289, t29, t290, t291, t293, t294, t295, t297, t299, t3, t301, t302, t304, t31, t312, &
608 t313, t314, t315, t316, t320, t324, t327, t328, t33, t336, t337, t338
609 REAL(kind=dp) :: t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, t37, t370, t371, &
610 t374, t375, t376, t377, t396, t4, t40, t410, t42, t424, t43, t431, t433, t435, t437, &
611 t438, t439, t441, t443, t445, t446, t448, t456, t457, t458, t459, t46, t460, t464, t468, &
612 t471, t472, t48, t480, t484, t485, t486, t49, t50, t51, t512, t516, t539, t543, t55, &
613 t555, t56, t560, t564, t568, t575, t576, t577, t579, t6, t60, t600, t601, t605, t606, &
614 t608, t619, t62, t621, t626, t627, t631, t632, t633, t639, t644, t646, t647, t659, t66, &
615 t661, t662, t663, t67, t671, t673, t678, t679, t68, t683, t689, t69
616 REAL(kind=dp) :: t694, t7, t707, t709, t710, t711, t719, t721, t726, t727, t73, t731, t737, &
617 t74, t742, t755, t757, t758, t759, t764, t765, t766, t771, t772, t78, t790, t793, t796, &
618 t8, t80, t811, t818, t821, t830, t838, t84, t85, t858, t86, t864, t87, t876, t877, t889, &
619 t892, t906, t907, t91, t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, &
620 t97, t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, u_c_ab1rhoa, &
621 u_c_ab1rhob, u_c_abnorm_drhoa, u_c_abnorm_drhoanorm_drhoa, u_c_abnorm_drhoanorm_drhob, &
622 u_c_abnorm_drhob, u_c_abnorm_drhobnorm_drhob, u_c_abrhoa
623 REAL(kind=dp) :: u_c_abrhoanorm_drhoa, u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, &
624 u_c_abrhob, u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, u_c_anorm_drhoa, &
625 u_c_anorm_drhoanorm_drhoa, u_c_arhoa, u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, &
626 u_c_b1rhob, u_c_bnorm_drhob, u_c_bnorm_drhobnorm_drhob, u_c_brhob, u_c_brhobnorm_drhob, &
627 u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, u_x_anorm_drhoanorm_drhoa, u_x_arhoa, &
628 u_x_arhoanorm_drhoa, u_x_arhoarhoa, u_x_b, u_x_b1rhob, u_x_bnorm_drhob, &
629 u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
630 REAL(kind=dp), DIMENSION(10) :: coeffs
631
632 p_1 = 0.10e1_dp
633 a_1 = 0.31091e-1_dp
634 alpha_1_1 = 0.21370e0_dp
635 beta_1_1 = 0.75957e1_dp
636 beta_2_1 = 0.35876e1_dp
637 beta_3_1 = 0.16382e1_dp
638 beta_4_1 = 0.49294e0_dp
639 p_2 = 0.10e1_dp
640 a_2 = 0.15545e-1_dp
641 alpha_1_2 = 0.20548e0_dp
642 beta_1_2 = 0.141189e2_dp
643 beta_2_2 = 0.61977e1_dp
644 beta_3_2 = 0.33662e1_dp
645 beta_4_2 = 0.62517e0_dp
646 p_3 = 0.10e1_dp
647 a_3 = 0.16887e-1_dp
648 alpha_1_3 = 0.11125e0_dp
649 beta_1_3 = 0.10357e2_dp
650 beta_2_3 = 0.36231e1_dp
651 beta_3_3 = 0.88026e0_dp
652 beta_4_3 = 0.49671e0_dp
653
654 coeffs = b97_coeffs(param)
655 c_x_0 = coeffs(1)
656 c_x_1 = coeffs(2)
657 c_x_2 = coeffs(3)
658 c_cab_0 = coeffs(4)
659 c_cab_1 = coeffs(5)
660 c_cab_2 = coeffs(6)
661 c_css_0 = coeffs(7)
662 c_css_1 = coeffs(8)
663 c_css_2 = coeffs(9)
664
665 scale_c = scale_c_in
666 scale_x = scale_x_in
667 IF (scale_x == -1.0_dp) scale_x = coeffs(10)
668
669 gamma_x = 0.004_dp
670 gamma_c_ss = 0.2_dp
671 gamma_c_ab = 0.006_dp
672
673 SELECT CASE (grad_deriv)
674 CASE default
675 t1 = 3**(0.1e1_dp/0.3e1_dp)
676 t2 = 4**(0.1e1_dp/0.3e1_dp)
677 t3 = t2**2
678 t4 = t1*t3
679 t6 = (0.1e1_dp/pi)**(0.1e1_dp/0.3e1_dp)
680!$OMP DO
681 DO ii = 1, npoints
682 my_rhoa = max(rhoa(ii), 0.0_dp)
683 my_rhob = max(rhob(ii), 0.0_dp)
684 rho = my_rhoa + my_rhob
685 IF (rho > epsilon_rho) THEN
686 my_rhoa = max(my_rhoa, 0.5_dp*epsilon_rho)
687 my_rhob = max(my_rhob, 0.5_dp*epsilon_rho)
688 rho = my_rhoa + my_rhob
689 my_norm_drhoa = norm_drhoa(ii)
690 my_norm_drhob = norm_drhob(ii)
691 t7 = my_rhoa**(0.1e1_dp/0.3e1_dp)
692 t8 = t7*my_rhoa
693 e_lsda_x_a = -0.3e1_dp/0.8e1_dp*t4*t6*t8
694 t12 = 0.1e1_dp/t8
695 s_a = my_norm_drhoa*t12
696 t13 = s_a**2
697 t14 = gamma_x*t13
698 t15 = 0.1e1_dp + t14
699 t16 = 0.1e1_dp/t15
700 u_x_a = t14*t16
701 t18 = c_x_1 + u_x_a*c_x_2
702 gx_a = c_x_0 + u_x_a*t18
703 t20 = my_rhob**(0.1e1_dp/0.3e1_dp)
704 t21 = t20*my_rhob
705 e_lsda_x_b = -0.3e1_dp/0.8e1_dp*t4*t6*t21
706 t25 = 0.1e1_dp/t21
707 s_b = my_norm_drhob*t25
708 t26 = s_b**2
709 t27 = gamma_x*t26
710 t28 = 0.1e1_dp + t27
711 t29 = 0.1e1_dp/t28
712 u_x_b = t27*t29
713 t31 = c_x_1 + u_x_b*c_x_2
714 gx_b = c_x_0 + u_x_b*t31
715 t33 = my_rhoa - my_rhob
716 t34 = 0.1e1_dp/rho
717 chi = t33*t34
718 t35 = 0.1e1_dp/pi
719 t36 = t35*t34
720 t37 = t36**(0.1e1_dp/0.3e1_dp)
721 rs = t4*t37/0.4e1_dp
722 t40 = 0.1e1_dp + alpha_1_1*rs
723 t42 = 0.1e1_dp/a_1
724 t43 = sqrt(rs)
725 t46 = t43*rs
726 t48 = p_1 + 0.1e1_dp
727 t49 = rs**t48
728 t50 = beta_4_1*t49
729 t51 = beta_1_1*t43 + beta_2_1*rs + beta_3_1*t46 + t50
730 t55 = 0.1e1_dp + t42/t51/0.2e1_dp
731 t56 = log(t55)
732 e_c_u_0 = -0.2e1_dp*a_1*t40*t56
733 t60 = 0.1e1_dp + alpha_1_2*rs
734 t62 = 0.1e1_dp/a_2
735 t66 = p_2 + 0.1e1_dp
736 t67 = rs**t66
737 t68 = beta_4_2*t67
738 t69 = beta_1_2*t43 + beta_2_2*rs + beta_3_2*t46 + t68
739 t73 = 0.1e1_dp + t62/t69/0.2e1_dp
740 t74 = log(t73)
741 t78 = 0.1e1_dp + alpha_1_3*rs
742 t80 = 0.1e1_dp/a_3
743 t84 = p_3 + 0.1e1_dp
744 t85 = rs**t84
745 t86 = beta_4_3*t85
746 t87 = beta_1_3*t43 + beta_2_3*rs + beta_3_3*t46 + t86
747 t91 = 0.1e1_dp + t80/t87/0.2e1_dp
748 t92 = log(t91)
749 alpha_c = 0.2e1_dp*a_3*t78*t92
750 t94 = 2**(0.1e1_dp/0.3e1_dp)
751 t97 = 1/(2*t94 - 2)
752 t98 = 0.1e1_dp + chi
753 t99 = t98**(0.1e1_dp/0.3e1_dp)
754 t101 = 0.1e1_dp - chi
755 t102 = t101**(0.1e1_dp/0.3e1_dp)
756 f = (t99*t98 + t102*t101 - 0.2e1_dp)*t97
757 t105 = alpha_c*f
758 t106 = 0.9e1_dp/0.8e1_dp/t97
759 t107 = chi**2
760 t108 = t107**2
761 t110 = t106*(0.1e1_dp - t108)
762 t112 = -0.2e1_dp*a_2*t60*t74 - e_c_u_0
763 t113 = t112*f
764 epsilon_c_unif = e_c_u_0 + t105*t110 + t113*t108
765 t116 = t35/my_rhoa
766 t117 = t116**(0.1e1_dp/0.3e1_dp)
767 rs_a = t4*t117/0.4e1_dp
768 t120 = 0.1e1_dp + alpha_1_2*rs_a
769 t122 = sqrt(rs_a)
770 t125 = t122*rs_a
771 t127 = rs_a**t66
772 t128 = beta_4_2*t127
773 t129 = beta_1_2*t122 + beta_2_2*rs_a + beta_3_2*t125 + t128
774 t133 = 0.1e1_dp + t62/t129/0.2e1_dp
775 t134 = log(t133)
776 epsilon_c_unif_a = -0.2e1_dp*a_2*t120*t134
777 t138 = t35/my_rhob
778 t139 = t138**(0.1e1_dp/0.3e1_dp)
779 rs_b = t4*t139/0.4e1_dp
780 t142 = 0.1e1_dp + alpha_1_2*rs_b
781 t144 = sqrt(rs_b)
782 t147 = t144*rs_b
783 t149 = rs_b**t66
784 t150 = beta_4_2*t149
785 t151 = beta_1_2*t144 + beta_2_2*rs_b + beta_3_2*t147 + t150
786 t155 = 0.1e1_dp + t62/t151/0.2e1_dp
787 t156 = log(t155)
788 epsilon_c_unif_b = -0.2e1_dp*a_2*t142*t156
789 s_a_2 = t13
790 s_b_2 = t26
791 s_avg_2 = s_a_2/0.2e1_dp + s_b_2/0.2e1_dp
792 e_lsda_c_a = epsilon_c_unif_a*my_rhoa
793 e_lsda_c_b = epsilon_c_unif_b*my_rhob
794 t160 = gamma_c_ab*s_avg_2
795 t161 = 0.1e1_dp + t160
796 t162 = 0.1e1_dp/t161
797 u_c_ab = t160*t162
798 t163 = gamma_c_ss*s_a_2
799 t164 = 0.1e1_dp + t163
800 t165 = 0.1e1_dp/t164
801 u_c_a = t163*t165
802 t166 = gamma_c_ss*s_b_2
803 t167 = 0.1e1_dp + t166
804 t168 = 0.1e1_dp/t167
805 u_c_b = t166*t168
806 e_lsda_c_ab = epsilon_c_unif*rho - e_lsda_c_a - e_lsda_c_b
807 t170 = c_cab_1 + u_c_ab*c_cab_2
808 gc_ab = c_cab_0 + u_c_ab*t170
809 t173 = c_css_1 + u_c_a*c_css_2
810 gc_a = c_css_0 + u_c_a*t173
811 t176 = c_css_1 + u_c_b*c_css_2
812 gc_b = c_css_0 + u_c_b*t176
813
814 IF (grad_deriv >= 0) THEN
815 exc = scale_x*(e_lsda_x_a*gx_a + e_lsda_x_b*gx_b) + scale_c &
816 *(e_lsda_c_ab*gc_ab + e_lsda_c_a*gc_a + e_lsda_c_b*gc_b)
817 e_0(ii) = e_0(ii) + exc
818 END IF
819
820 IF (grad_deriv /= 0) THEN
821
822 e_lsda_x_arhoa = -t4*t6*t7/0.2e1_dp
823 t186 = my_rhoa**2
824 t188 = 0.1e1_dp/t7/t186
825 s_arhoa = -0.4e1_dp/0.3e1_dp*my_norm_drhoa*t188
826 t191 = gamma_x*s_a
827 t192 = t16*s_arhoa
828 t194 = gamma_x**2
829 t196 = t194*s_a_2*s_a
830 t197 = t15**2
831 t198 = 0.1e1_dp/t197
832 t199 = t198*s_arhoa
833 u_x_arhoa = 0.2e1_dp*t191*t192 - 0.2e1_dp*t196*t199
834 gx_arhoa = u_x_arhoa*t18 + u_x_a*u_x_arhoa*c_x_2
835 t207 = rho**2
836 t208 = 0.1e1_dp/t207
837 t209 = t33*t208
838 chirhoa = t34 - t209
839 t210 = t37**2
840 t212 = 0.1e1_dp/t210*t35
841 rsrhoa = -t4*t212*t208/0.12e2_dp
842 t216 = a_1*alpha_1_1
843 t220 = t51**2
844 t221 = 0.1e1_dp/t220
845 t222 = t40*t221
846 t223 = 0.1e1_dp/t43
847 t224 = beta_1_1*t223
848 t228 = beta_3_1*t43
849 t232 = 0.1e1_dp/rs
850 t235 = t224*rsrhoa/0.2e1_dp + beta_2_1*rsrhoa + 0.3e1_dp/ &
851 0.2e1_dp*t228*rsrhoa + t50*t48*rsrhoa*t232
852 t236 = 0.1e1_dp/t55
853 t237 = t235*t236
854 e_c_u_0rhoa = -0.2e1_dp*t216*rsrhoa*t56 + t222*t237
855 t239 = a_2*alpha_1_2
856 t243 = t69**2
857 t244 = 0.1e1_dp/t243
858 t245 = t60*t244
859 t246 = beta_1_2*t223
860 t250 = beta_3_2*t43
861 t256 = t246*rsrhoa/0.2e1_dp + beta_2_2*rsrhoa + 0.3e1_dp/ &
862 0.2e1_dp*t250*rsrhoa + t68*t66*rsrhoa*t232
863 t257 = 0.1e1_dp/t73
864 t258 = t256*t257
865 e_c_u_1rhoa = -0.2e1_dp*t239*rsrhoa*t74 + t245*t258
866 t260 = a_3*alpha_1_3
867 t264 = t87**2
868 t265 = 0.1e1_dp/t264
869 t266 = t78*t265
870 t267 = beta_1_3*t223
871 t271 = beta_3_3*t43
872 t277 = t267*rsrhoa/0.2e1_dp + beta_2_3*rsrhoa + 0.3e1_dp/ &
873 0.2e1_dp*t271*rsrhoa + t86*t84*rsrhoa*t232
874 t278 = 0.1e1_dp/t91
875 t279 = t277*t278
876 alpha_crhoa = 0.2e1_dp*t260*rsrhoa*t92 - t266*t279
877 frhoa = (0.4e1_dp/0.3e1_dp*t99*chirhoa - 0.4e1_dp/0.3e1_dp &
878 *t102*chirhoa)*t97
879 t285 = alpha_crhoa*f
880 t287 = alpha_c*frhoa
881 t289 = t107*chi
882 t290 = t106*t289
883 t291 = t290*chirhoa
884 t293 = 0.4e1_dp*t105*t291
885 t294 = e_c_u_1rhoa - e_c_u_0rhoa
886 t295 = t294*f
887 t297 = t112*frhoa
888 t299 = t289*chirhoa
889 t301 = 0.4e1_dp*t113*t299
890 epsilon_c_unifrhoa = e_c_u_0rhoa + t285*t110 + t287*t110 - &
891 t293 + t295*t108 + t297*t108 + t301
892 t302 = t117**2
893 t304 = 0.1e1_dp/t302*t35
894 rs_arhoa = -t4*t304/t186/0.12e2_dp
895 t312 = t129**2
896 t313 = 0.1e1_dp/t312
897 t314 = t120*t313
898 t315 = 0.1e1_dp/t122
899 t316 = beta_1_2*t315
900 t320 = beta_3_2*t122
901 t324 = 0.1e1_dp/rs_a
902 t327 = t316*rs_arhoa/0.2e1_dp + beta_2_2*rs_arhoa + 0.3e1_dp &
903 /0.2e1_dp*t320*rs_arhoa + t128*t66*rs_arhoa*t324
904 t328 = 0.1e1_dp/t133
905 epsilon_c_unif_arhoa = -0.2e1_dp*t239*rs_arhoa*t134 + t314* &
906 t327*t328
907 s_a_2rhoa = 0.2e1_dp*s_a*s_arhoa
908 s_avg_2rhoa = s_a_2rhoa/0.2e1_dp
909 e_lsda_c_arhoa = epsilon_c_unif_arhoa*my_rhoa + epsilon_c_unif_a
910 t336 = gamma_c_ab**2
911 t337 = t336*s_avg_2
912 t338 = t161**2
913 t339 = 0.1e1_dp/t338
914 u_c_abrhoa = gamma_c_ab*s_avg_2rhoa*t162 - t337*t339*s_avg_2rhoa
915 t344 = gamma_c_ss**2
916 t345 = t344*s_a_2
917 t346 = t164**2
918 t347 = 0.1e1_dp/t346
919 u_c_arhoa = gamma_c_ss*s_a_2rhoa*t165 - t345*t347*s_a_2rhoa
920 e_lsda_c_abrhoa = epsilon_c_unifrhoa*rho + epsilon_c_unif - &
921 e_lsda_c_arhoa
922 gc_abrhoa = u_c_abrhoa*t170 + u_c_ab*u_c_abrhoa*c_cab_2
923 gc_arhoa = u_c_arhoa*t173 + u_c_a*u_c_arhoa*c_css_2
924
925 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
926 exc_rhoa = scale_x*(e_lsda_x_arhoa*gx_a + e_lsda_x_a* &
927 gx_arhoa) + scale_c*(e_lsda_c_abrhoa*gc_ab + e_lsda_c_ab* &
928 gc_abrhoa + e_lsda_c_arhoa*gc_a + e_lsda_c_a*gc_arhoa)
929 e_ra(ii) = e_ra(ii) + exc_rhoa
930 END IF
931
932 e_lsda_x_brhob = -t4*t6*t20/0.2e1_dp
933 t365 = my_rhob**2
934 t367 = 0.1e1_dp/t20/t365
935 s_brhob = -0.4e1_dp/0.3e1_dp*my_norm_drhob*t367
936 t370 = gamma_x*s_b
937 t371 = t29*s_brhob
938 t374 = t194*s_b_2*s_b
939 t375 = t28**2
940 t376 = 0.1e1_dp/t375
941 t377 = t376*s_brhob
942 u_x_brhob = 0.2e1_dp*t370*t371 - 0.2e1_dp*t374*t377
943 gx_brhob = u_x_brhob*t31 + u_x_b*u_x_brhob*c_x_2
944 chirhob = -t34 - t209
945 rsrhob = rsrhoa
946 t396 = t224*rsrhob/0.2e1_dp + beta_2_1*rsrhob + 0.3e1_dp/ &
947 0.2e1_dp*t228*rsrhob + t50*t48*rsrhob*t232
948 e_c_u_0rhob = -0.2e1_dp*t216*rsrhob*t56 + t222*t396*t236
949 t410 = t246*rsrhob/0.2e1_dp + beta_2_2*rsrhob + 0.3e1_dp/ &
950 0.2e1_dp*t250*rsrhob + t68*t66*rsrhob*t232
951 e_c_u_1rhob = -0.2e1_dp*t239*rsrhob*t74 + t245*t410*t257
952 t424 = t267*rsrhob/0.2e1_dp + beta_2_3*rsrhob + 0.3e1_dp/ &
953 0.2e1_dp*t271*rsrhob + t86*t84*rsrhob*t232
954 alpha_crhob = 0.2e1_dp*t260*rsrhob*t92 - t266*t424*t278
955 frhob = (0.4e1_dp/0.3e1_dp*t99*chirhob - 0.4e1_dp/0.3e1_dp &
956 *t102*chirhob)*t97
957 t431 = alpha_crhob*f
958 t433 = alpha_c*frhob
959 t435 = t290*chirhob
960 t437 = 0.4e1_dp*t105*t435
961 t438 = e_c_u_1rhob - e_c_u_0rhob
962 t439 = t438*f
963 t441 = t112*frhob
964 t443 = t289*chirhob
965 t445 = 0.4e1_dp*t113*t443
966 epsilon_c_unifrhob = e_c_u_0rhob + t431*t110 + t433*t110 - &
967 t437 + t439*t108 + t441*t108 + t445
968 t446 = t139**2
969 t448 = 0.1e1_dp/t446*t35
970 rs_brhob = -t4*t448/t365/0.12e2_dp
971 t456 = t151**2
972 t457 = 0.1e1_dp/t456
973 t458 = t142*t457
974 t459 = 0.1e1_dp/t144
975 t460 = beta_1_2*t459
976 t464 = beta_3_2*t144
977 t468 = 0.1e1_dp/rs_b
978 t471 = t460*rs_brhob/0.2e1_dp + beta_2_2*rs_brhob + 0.3e1_dp &
979 /0.2e1_dp*rs_brhob*t464 + t150*t66*rs_brhob*t468
980 t472 = 0.1e1_dp/t155
981 epsilon_c_unif_brhob = -0.2e1_dp*t239*rs_brhob*t156 + t458* &
982 t471*t472
983 s_b_2rhob = 0.2e1_dp*s_b*s_brhob
984 s_avg_2rhob = s_b_2rhob/0.2e1_dp
985 e_lsda_c_brhob = epsilon_c_unif_brhob*my_rhob + epsilon_c_unif_b
986 t480 = t339*s_avg_2rhob
987 u_c_abrhob = gamma_c_ab*s_avg_2rhob*t162 - t337*t480
988 t484 = t344*s_b_2
989 t485 = t167**2
990 t486 = 0.1e1_dp/t485
991 u_c_brhob = gamma_c_ss*s_b_2rhob*t168 - t484*t486*s_b_2rhob
992 e_lsda_c_abrhob = epsilon_c_unifrhob*rho + epsilon_c_unif - &
993 e_lsda_c_brhob
994 gc_abrhob = u_c_abrhob*t170 + u_c_ab*u_c_abrhob*c_cab_2
995 gc_brhob = u_c_brhob*t176 + u_c_b*u_c_brhob*c_css_2
996
997 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
998 exc_rhob = scale_x*(e_lsda_x_brhob*gx_b + e_lsda_x_b* &
999 gx_brhob) + scale_c*(e_lsda_c_abrhob*gc_ab + e_lsda_c_ab* &
1000 gc_abrhob + e_lsda_c_brhob*gc_b + e_lsda_c_b*gc_brhob)
1001 e_rb(ii) = e_rb(ii) + exc_rhob
1002 END IF
1003
1004 s_anorm_drhoa = t12
1005 u_x_anorm_drhoa = 0.2e1_dp*t191*t16*s_anorm_drhoa - 0.2e1_dp &
1006 *t196*t198*s_anorm_drhoa
1007 gx_anorm_drhoa = u_x_anorm_drhoa*t18 + u_x_a*u_x_anorm_drhoa*c_x_2
1008 s_a_2norm_drhoa = 0.2e1_dp*s_a*s_anorm_drhoa
1009 s_avg_2norm_drhoa = s_a_2norm_drhoa/0.2e1_dp
1010 t512 = t339*s_avg_2norm_drhoa
1011 u_c_abnorm_drhoa = gamma_c_ab*s_avg_2norm_drhoa*t162 - t337*t512
1012 t516 = t347*s_a_2norm_drhoa
1013 u_c_anorm_drhoa = gamma_c_ss*s_a_2norm_drhoa*t165 - t345*t516
1014 gc_abnorm_drhoa = u_c_abnorm_drhoa*t170 + u_c_ab* &
1015 u_c_abnorm_drhoa*c_cab_2
1016 gc_anorm_drhoa = u_c_anorm_drhoa*t173 + u_c_a*u_c_anorm_drhoa &
1017 *c_css_2
1018
1019 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
1020 exc_norm_drhoa = scale_x*e_lsda_x_a*gx_anorm_drhoa + scale_c* &
1021 (e_lsda_c_ab*gc_abnorm_drhoa + e_lsda_c_a*gc_anorm_drhoa)
1022 e_ndra(ii) = e_ndra(ii) + exc_norm_drhoa
1023 END IF
1024
1025 s_bnorm_drhob = t25
1026 u_x_bnorm_drhob = 0.2e1_dp*t370*t29*s_bnorm_drhob - 0.2e1_dp &
1027 *t374*t376*s_bnorm_drhob
1028 gx_bnorm_drhob = u_x_bnorm_drhob*t31 + u_x_b*u_x_bnorm_drhob*c_x_2
1029 s_b_2norm_drhob = 0.2e1_dp*s_b*s_bnorm_drhob
1030 s_avg_2norm_drhob = s_b_2norm_drhob/0.2e1_dp
1031 t539 = t339*s_avg_2norm_drhob
1032 u_c_abnorm_drhob = gamma_c_ab*s_avg_2norm_drhob*t162 - t337*t539
1033 t543 = t486*s_b_2norm_drhob
1034 u_c_bnorm_drhob = gamma_c_ss*s_b_2norm_drhob*t168 - t484*t543
1035 gc_abnorm_drhob = u_c_abnorm_drhob*t170 + u_c_ab* &
1036 u_c_abnorm_drhob*c_cab_2
1037 gc_bnorm_drhob = u_c_bnorm_drhob*t176 + u_c_b*u_c_bnorm_drhob &
1038 *c_css_2
1039
1040 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
1041 exc_norm_drhob = scale_x*e_lsda_x_b*gx_bnorm_drhob + scale_c* &
1042 (e_lsda_c_ab*gc_abnorm_drhob + e_lsda_c_b*gc_bnorm_drhob)
1043 e_ndrb(ii) = e_ndrb(ii) + exc_norm_drhob
1044 END IF
1045
1046 IF (grad_deriv > 1 .OR. grad_deriv < -1) THEN
1047 t555 = t7**2
1048 t560 = t186*my_rhoa
1049 s_arhoarhoa = 0.28e2_dp/0.9e1_dp*my_norm_drhoa/t7/t560
1050 t564 = s_arhoa**2
1051 t568 = t194*s_a_2
1052 t575 = t194*gamma_x
1053 t576 = s_a_2**2
1054 t577 = t575*t576
1055 t579 = 0.1e1_dp/t197/t15
1056 u_x_arhoarhoa = 0.2e1_dp*gamma_x*t564*t16 - 0.10e2_dp*t568 &
1057 *t198*t564 + 0.2e1_dp*t191*t16*s_arhoarhoa + 0.8e1_dp* &
1058 t577*t579*t564 - 0.2e1_dp*t196*t198*s_arhoarhoa
1059 u_x_a1rhoa = u_x_arhoa
1060 t600 = 0.1e1_dp/t207/rho
1061 t601 = t33*t600
1062 chirhoarhoa = -0.2e1_dp*t208 + 0.2e1_dp*t601
1063 t605 = 0.3141592654e1_dp**2
1064 t606 = 0.1e1_dp/t605
1065 t608 = t207**2
1066 rsrhoarhoa = -t4/t210/t36*t606/t608/0.18e2_dp + &
1067 t4*t212*t600/0.6e1_dp
1068 t619 = alpha_1_1*rsrhoa
1069 t621 = t221*t235*t236
1070 t626 = t40/t220/t51
1071 t627 = t235**2
1072 t631 = 0.1e1_dp/t46
1073 t632 = beta_1_1*t631
1074 t633 = rsrhoa**2
1075 t639 = beta_3_1*t223
1076 t644 = t48**2
1077 t646 = rs**2
1078 t647 = 0.1e1_dp/t646
1079 t659 = t220**2
1080 t661 = t40/t659
1081 t662 = t55**2
1082 t663 = 0.1e1_dp/t662
1083 e_c_u_0rhoarhoa = -0.2e1_dp*t216*rsrhoarhoa*t56 + 0.2e1_dp* &
1084 t619*t621 - 0.2e1_dp*t626*t627*t236 + t222*(-t632*t633 &
1085 /0.4e1_dp + t224*rsrhoarhoa/0.2e1_dp + beta_2_1*rsrhoarhoa + &
1086 0.3e1_dp/0.4e1_dp*t639*t633 + 0.3e1_dp/0.2e1_dp*t228* &
1087 rsrhoarhoa + t50*t644*t633*t647 + t50*t48*rsrhoarhoa* &
1088 t232 - t50*t48*t633*t647)*t236 + t661*t627*t663*t42/ &
1089 0.2e1_dp
1090 e_c_u_01rhoa = e_c_u_0rhoa
1091 t671 = alpha_1_2*rsrhoa
1092 t673 = t244*t256*t257
1093 t678 = t60/t243/t69
1094 t679 = t256**2
1095 t683 = beta_1_2*t631
1096 t689 = beta_3_2*t223
1097 t694 = t66**2
1098 t707 = t243**2
1099 t709 = t60/t707
1100 t710 = t73**2
1101 t711 = 0.1e1_dp/t710
1102 t719 = alpha_1_3*rsrhoa
1103 t721 = t265*t277*t278
1104 t726 = t78/t264/t87
1105 t727 = t277**2
1106 t731 = beta_1_3*t631
1107 t737 = beta_3_3*t223
1108 t742 = t84**2
1109 t755 = t264**2
1110 t757 = t78/t755
1111 t758 = t91**2
1112 t759 = 0.1e1_dp/t758
1113 alpha_c1rhoa = alpha_crhoa
1114 t764 = t99**2
1115 t765 = 0.1e1_dp/t764
1116 t766 = chirhoa**2
1117 t771 = t102**2
1118 t772 = 0.1e1_dp/t771
1119 frhoarhoa = (0.4e1_dp/0.9e1_dp*t765*t766 + 0.4e1_dp/ &
1120 0.3e1_dp*t99*chirhoarhoa + 0.4e1_dp/0.9e1_dp*t772*t766 - &
1121 0.4e1_dp/0.3e1_dp*t102*chirhoarhoa)*t97
1122 f1rhoa = frhoa
1123 t790 = alpha_c1rhoa*f
1124 t793 = alpha_c*f1rhoa
1125 t796 = t106*t107
1126 t811 = e_c_u_1rhoa - e_c_u_01rhoa
1127 t818 = t811*f
1128 t821 = t112*f1rhoa
1129 t830 = -0.4e1_dp*t105*t290*chirhoarhoa + (-0.2e1_dp*t239* &
1130 rsrhoarhoa*t74 + 0.2e1_dp*t671*t673 - 0.2e1_dp*t678*t679 &
1131 *t257 + t245*(-t683*t633/0.4e1_dp + t246*rsrhoarhoa/ &
1132 0.2e1_dp + beta_2_2*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t689*t633 &
1133 + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhoa + t68*t694*t633* &
1134 t647 + t68*t66*rsrhoarhoa*t232 - t68*t66*t633*t647)* &
1135 t257 + t709*t679*t711*t62/0.2e1_dp - e_c_u_0rhoarhoa)*f* &
1136 t108 + t294*f1rhoa*t108 + 0.4e1_dp*t295*t299 + t811*frhoa &
1137 *t108 + t112*frhoarhoa*t108 + 0.4e1_dp*t297*t299 + 0.4e1_dp &
1138 *t818*t299 + 0.4e1_dp*t821*t299 + 0.12e2_dp*t113*t107* &
1139 t766 + 0.4e1_dp*t113*t289*chirhoarhoa
1140 epsilon_c_unif1rhoa = e_c_u_01rhoa + t790*t110 + t793*t110 - &
1141 t293 + t818*t108 + t821*t108 + t301
1142 t838 = t186**2
1143 rs_arhoarhoa = -t4/t302/t116*t606/t838/0.18e2_dp + &
1144 t4*t304/t560/0.6e1_dp
1145 t858 = t327**2
1146 t864 = rs_arhoa**2
1147 t876 = rs_a**2
1148 t877 = 0.1e1_dp/t876
1149 t889 = t312**2
1150 t892 = t133**2
1151 epsilon_c_unif_a1rhoa = epsilon_c_unif_arhoa
1152 s_a_2rhoarhoa = 0.2e1_dp*t564 + 0.2e1_dp*s_a*s_arhoarhoa
1153 s_a_21rhoa = s_a_2rhoa
1154 s_avg_2rhoarhoa = s_a_2rhoarhoa/0.2e1_dp
1155 s_avg_21rhoa = s_a_21rhoa/0.2e1_dp
1156 e_lsda_c_arhoarhoa = (-0.2e1_dp*t239*rs_arhoarhoa*t134 + &
1157 0.2e1_dp*alpha_1_2*rs_arhoa*t313*t327*t328 - 0.2e1_dp* &
1158 t120/t312/t129*t858*t328 + t314*(-beta_1_2/t125*t864/ &
1159 0.4e1_dp + t316*rs_arhoarhoa/0.2e1_dp + beta_2_2*rs_arhoarhoa &
1160 + 0.3e1_dp/0.4e1_dp*beta_3_2*t315*t864 + 0.3e1_dp/ &
1161 0.2e1_dp*t320*rs_arhoarhoa + t128*t694*t864*t877 + t128* &
1162 t66*rs_arhoarhoa*t324 - t128*t66*t864*t877)*t328 + t120 &
1163 /t889*t858/t892*t62/0.2e1_dp)*my_rhoa + epsilon_c_unif_arhoa &
1164 + epsilon_c_unif_a1rhoa
1165 e_lsda_c_a1rhoa = epsilon_c_unif_a1rhoa*my_rhoa + epsilon_c_unif_a
1166 t906 = t336*s_avg_2rhoa
1167 t907 = t339*s_avg_21rhoa
1168 t911 = t336*gamma_c_ab*s_avg_2
1169 t913 = 0.1e1_dp/t338/t161
1170 t914 = t913*s_avg_2rhoa
1171 u_c_abrhoarhoa = gamma_c_ab*s_avg_2rhoarhoa*t162 - 0.2e1_dp* &
1172 t906*t907 + 0.2e1_dp*t911*t914*s_avg_21rhoa - t337*t339* &
1173 s_avg_2rhoarhoa
1174 u_c_ab1rhoa = gamma_c_ab*s_avg_21rhoa*t162 - t337*t907
1175 t925 = t344*s_a_2rhoa
1176 t926 = t347*s_a_21rhoa
1177 t929 = t344*gamma_c_ss
1178 t930 = t929*s_a_2
1179 t932 = 0.1e1_dp/t346/t164
1180 t933 = t932*s_a_2rhoa
1181 u_c_arhoarhoa = gamma_c_ss*s_a_2rhoarhoa*t165 - 0.2e1_dp* &
1182 t925*t926 + 0.2e1_dp*t930*t933*s_a_21rhoa - t345*t347* &
1183 s_a_2rhoarhoa
1184 u_c_a1rhoa = gamma_c_ss*s_a_21rhoa*t165 - t345*t926
1185 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1186 exc_rhoa_rhoa = scale_x*(-t4*t6/t555*gx_a/0.6e1_dp &
1187 + e_lsda_x_arhoa*(u_x_a1rhoa*t18 + u_x_a*u_x_a1rhoa*c_x_2) &
1188 + e_lsda_x_arhoa*gx_arhoa + e_lsda_x_a*(u_x_arhoarhoa*t18 + &
1189 0.2e1_dp*u_x_arhoa*u_x_a1rhoa*c_x_2 + u_x_a*u_x_arhoarhoa* &
1190 c_x_2)) + scale_c*(((e_c_u_0rhoarhoa + (0.2e1_dp*t260* &
1191 rsrhoarhoa*t92 - 0.2e1_dp*t719*t721 + 0.2e1_dp*t726*t727* &
1192 t278 - t266*(-t731*t633/0.4e1_dp + t267*rsrhoarhoa/ &
1193 0.2e1_dp + beta_2_3*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t737*t633 &
1194 + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhoa + t86*t742*t633* &
1195 t647 + t86*t84*rsrhoarhoa*t232 - t86*t84*t633*t647)* &
1196 t278 - t757*t727*t759*t80/0.2e1_dp)*f*t110 + alpha_crhoa &
1197 *f1rhoa*t110 - 0.4e1_dp*t285*t291 + alpha_c1rhoa*frhoa* &
1198 t110 + alpha_c*frhoarhoa*t110 - 0.4e1_dp*t287*t291 - &
1199 0.4e1_dp*t790*t291 - 0.4e1_dp*t793*t291 - 0.12e2_dp*t105* &
1200 t796*t766 + t830)*rho + epsilon_c_unifrhoa + &
1201 epsilon_c_unif1rhoa - e_lsda_c_arhoarhoa)*gc_ab + e_lsda_c_abrhoa &
1202 *(u_c_ab1rhoa*t170 + u_c_ab*u_c_ab1rhoa*c_cab_2) + ( &
1203 epsilon_c_unif1rhoa*rho + epsilon_c_unif - e_lsda_c_a1rhoa)* &
1204 gc_abrhoa + e_lsda_c_ab*(u_c_abrhoarhoa*t170 + 0.2e1_dp* &
1205 u_c_abrhoa*u_c_ab1rhoa*c_cab_2 + u_c_ab*u_c_abrhoarhoa* &
1206 c_cab_2) + e_lsda_c_arhoarhoa*gc_a + e_lsda_c_arhoa*(u_c_a1rhoa &
1207 *t173 + u_c_a*u_c_a1rhoa*c_css_2) + e_lsda_c_a1rhoa*gc_arhoa &
1208 + e_lsda_c_a*(u_c_arhoarhoa*t173 + 0.2e1_dp*u_c_arhoa* &
1209 u_c_a1rhoa*c_css_2 + u_c_a*u_c_arhoarhoa*c_css_2))
1210 e_ra_ra(ii) = e_ra_ra(ii) + exc_rhoa_rhoa
1211 END IF
1212
1213 chirhoarhob = 0.2e1_dp*t601
1214 rsrhoarhob = rsrhoarhoa
1215 t974 = t221*t396*t236
1216 t976 = alpha_1_1*rsrhob
1217 t981 = rsrhoa*rsrhob
1218 t993 = rsrhob*t647*rsrhoa
1219 e_c_u_0rhoarhob = -0.2e1_dp*t216*rsrhoarhob*t56 + t619* &
1220 t974 + t976*t621 - 0.2e1_dp*t626*t237*t396 + t222*(-t632* &
1221 t981/0.4e1_dp + t224*rsrhoarhob/0.2e1_dp + beta_2_1* &
1222 rsrhoarhob + 0.3e1_dp/0.4e1_dp*t639*t981 + 0.3e1_dp/0.2e1_dp &
1223 *t228*rsrhoarhob + t50*t644*t993 + t50*t48*rsrhoarhob* &
1224 t232 - t50*t48*t993)*t236 + t661*t235*t663*t42*t396/ &
1225 0.2e1_dp
1226 t1012 = t244*t410*t257
1227 t1014 = alpha_1_2*rsrhob
1228 t1047 = t265*t424*t278
1229 t1049 = alpha_1_3*rsrhob
1230 frhoarhob = (0.4e1_dp/0.9e1_dp*t765*chirhoa*chirhob + &
1231 0.4e1_dp/0.3e1_dp*t99*chirhoarhob + 0.4e1_dp/0.9e1_dp*t772 &
1232 *chirhoa*chirhob - 0.4e1_dp/0.3e1_dp*t102*chirhoarhob)* &
1233 t97
1234 t1107 = t107*chirhoa*chirhob
1235 t1136 = -0.4e1_dp*t105*t290*chirhoarhob + (-0.2e1_dp*t239 &
1236 *rsrhoarhob*t74 + t671*t1012 + t1014*t673 - 0.2e1_dp*t678* &
1237 t258*t410 + t245*(-t683*t981/0.4e1_dp + t246*rsrhoarhob/ &
1238 0.2e1_dp + beta_2_2*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t689* &
1239 t981 + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhob + t68*t694*t993 + &
1240 t68*t66*rsrhoarhob*t232 - t68*t66*t993)*t257 + t709* &
1241 t256*t711*t62*t410/0.2e1_dp - e_c_u_0rhoarhob)*f*t108 + &
1242 t294*frhob*t108 + 0.4e1_dp*t295*t443 + t438*frhoa*t108 + &
1243 t112*frhoarhob*t108 + 0.4e1_dp*t297*t443 + 0.4e1_dp*t439 &
1244 *t299 + 0.4e1_dp*t441*t299 + 0.12e2_dp*t113*t1107 + &
1245 0.4e1_dp*t113*t289*chirhoarhob
1246 u_c_abrhoarhob = -0.2e1_dp*t906*t480 + 0.2e1_dp*t911*t914 &
1247 *s_avg_2rhob
1248
1249 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1250 exc_rhoa_rhob = scale_c*(((e_c_u_0rhoarhob + (0.2e1_dp*t260* &
1251 rsrhoarhob*t92 - t719*t1047 - t1049*t721 + 0.2e1_dp*t726* &
1252 t279*t424 - t266*(-t731*t981/0.4e1_dp + t267*rsrhoarhob/ &
1253 0.2e1_dp + beta_2_3*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t737*t981 &
1254 + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhob + t86*t742*t993 + t86 &
1255 *t84*rsrhoarhob*t232 - t86*t84*t993)*t278 - t757*t277 &
1256 *t759*t80*t424/0.2e1_dp)*f*t110 + alpha_crhoa*frhob* &
1257 t110 - 0.4e1_dp*t285*t435 + alpha_crhob*frhoa*t110 + alpha_c &
1258 *frhoarhob*t110 - 0.4e1_dp*t287*t435 - 0.4e1_dp*t431* &
1259 t291 - 0.4e1_dp*t433*t291 - 0.12e2_dp*t105*t106*t1107 + &
1260 t1136)*rho + epsilon_c_unifrhoa + epsilon_c_unifrhob)*gc_ab + &
1261 e_lsda_c_abrhoa*gc_abrhob + e_lsda_c_abrhob*gc_abrhoa + &
1262 e_lsda_c_ab*(u_c_abrhoarhob*t170 + 0.2e1_dp*u_c_abrhoa* &
1263 u_c_abrhob*c_cab_2 + u_c_ab*u_c_abrhoarhob*c_cab_2))
1264 e_ra_rb(ii) = e_ra_rb(ii) + exc_rhoa_rhob
1265 END IF
1266
1267 t1152 = t20**2
1268 t1157 = t365*my_rhob
1269 s_brhobrhob = 0.28e2_dp/0.9e1_dp*my_norm_drhob/t20/t1157
1270 t1161 = s_brhob**2
1271 t1165 = t194*s_b_2
1272 t1172 = s_b_2**2
1273 t1173 = t575*t1172
1274 t1175 = 0.1e1_dp/t375/t28
1275 u_x_brhobrhob = 0.2e1_dp*gamma_x*t1161*t29 - 0.10e2_dp* &
1276 t1165*t376*t1161 + 0.2e1_dp*t370*t29*s_brhobrhob + &
1277 0.8e1_dp*t1173*t1175*t1161 - 0.2e1_dp*t374*t376* &
1278 s_brhobrhob
1279 u_x_b1rhob = u_x_brhob
1280 chirhobrhob = 0.2e1_dp*t208 + 0.2e1_dp*t601
1281 rsrhobrhob = rsrhoarhob
1282 t1201 = t396**2
1283 t1205 = rsrhob**2
1284 e_c_u_0rhobrhob = -0.2e1_dp*t216*rsrhobrhob*t56 + 0.2e1_dp* &
1285 t976*t974 - 0.2e1_dp*t626*t1201*t236 + t222*(-t632* &
1286 t1205/0.4e1_dp + t224*rsrhobrhob/0.2e1_dp + beta_2_1* &
1287 rsrhobrhob + 0.3e1_dp/0.4e1_dp*t639*t1205 + 0.3e1_dp/ &
1288 0.2e1_dp*t228*rsrhobrhob + t50*t644*t1205*t647 + t50*t48 &
1289 *rsrhobrhob*t232 - t50*t48*t1205*t647)*t236 + t661* &
1290 t1201*t663*t42/0.2e1_dp
1291 e_c_u_01rhob = e_c_u_0rhob
1292 t1236 = t410**2
1293 t1270 = t424**2
1294 alpha_c1rhob = alpha_crhob
1295 t1299 = chirhob**2
1296 frhobrhob = (0.4e1_dp/0.9e1_dp*t765*t1299 + 0.4e1_dp/ &
1297 0.3e1_dp*t99*chirhobrhob + 0.4e1_dp/0.9e1_dp*t772*t1299 - &
1298 0.4e1_dp/0.3e1_dp*t102*chirhobrhob)*t97
1299 f1rhob = frhob
1300 t1321 = alpha_c1rhob*f
1301 t1324 = alpha_c*f1rhob
1302 t1341 = e_c_u_1rhob - e_c_u_01rhob
1303 t1348 = t1341*f
1304 t1351 = t112*f1rhob
1305 t1360 = -0.4e1_dp*t105*t290*chirhobrhob + (-0.2e1_dp*t239 &
1306 *rsrhobrhob*t74 + 0.2e1_dp*t1014*t1012 - 0.2e1_dp*t678* &
1307 t1236*t257 + t245*(-t683*t1205/0.4e1_dp + t246*rsrhobrhob &
1308 /0.2e1_dp + beta_2_2*rsrhobrhob + 0.3e1_dp/0.4e1_dp*t689* &
1309 t1205 + 0.3e1_dp/0.2e1_dp*t250*rsrhobrhob + t68*t694*t1205 &
1310 *t647 + t68*t66*rsrhobrhob*t232 - t68*t66*t1205*t647) &
1311 *t257 + t709*t1236*t711*t62/0.2e1_dp - e_c_u_0rhobrhob)*f &
1312 *t108 + t438*f1rhob*t108 + 0.4e1_dp*t439*t443 + t1341* &
1313 frhob*t108 + t112*frhobrhob*t108 + 0.4e1_dp*t441*t443 + &
1314 0.4e1_dp*t1348*t443 + 0.4e1_dp*t1351*t443 + 0.12e2_dp*t113 &
1315 *t107*t1299 + 0.4e1_dp*t113*t289*chirhobrhob
1316 epsilon_c_unif1rhob = e_c_u_01rhob + t1321*t110 + t1324*t110 - &
1317 t437 + t1348*t108 + t1351*t108 + t445
1318 t1368 = t365**2
1319 rs_brhobrhob = -t4/t446/t138*t606/t1368/0.18e2_dp &
1320 + t4*t448/t1157/0.6e1_dp
1321 t1388 = t471**2
1322 t1394 = rs_brhob**2
1323 t1406 = rs_b**2
1324 t1407 = 0.1e1_dp/t1406
1325 t1419 = t456**2
1326 t1422 = t155**2
1327 epsilon_c_unif_b1rhob = epsilon_c_unif_brhob
1328 s_b_2rhobrhob = 0.2e1_dp*t1161 + 0.2e1_dp*s_b*s_brhobrhob
1329 s_b_21rhob = s_b_2rhob
1330 s_avg_2rhobrhob = s_b_2rhobrhob/0.2e1_dp
1331 s_avg_21rhob = s_b_21rhob/0.2e1_dp
1332 e_lsda_c_brhobrhob = (-0.2e1_dp*t239*rs_brhobrhob*t156 + &
1333 0.2e1_dp*alpha_1_2*rs_brhob*t457*t471*t472 - 0.2e1_dp* &
1334 t142/t456/t151*t1388*t472 + t458*(-beta_1_2/t147*t1394 &
1335 /0.4e1_dp + t460*rs_brhobrhob/0.2e1_dp + beta_2_2* &
1336 rs_brhobrhob + 0.3e1_dp/0.4e1_dp*beta_3_2*t459*t1394 + &
1337 0.3e1_dp/0.2e1_dp*t464*rs_brhobrhob + t150*t694*t1394* &
1338 t1407 + t150*t66*rs_brhobrhob*t468 - t150*t66*t1394* &
1339 t1407)*t472 + t142/t1419*t1388/t1422*t62/0.2e1_dp)* &
1340 my_rhob + epsilon_c_unif_brhob + epsilon_c_unif_b1rhob
1341 e_lsda_c_b1rhob = epsilon_c_unif_b1rhob*my_rhob + epsilon_c_unif_b
1342 t1436 = t336*s_avg_2rhob
1343 t1437 = t339*s_avg_21rhob
1344 t1440 = t913*s_avg_2rhob
1345 u_c_abrhobrhob = gamma_c_ab*s_avg_2rhobrhob*t162 - 0.2e1_dp* &
1346 t1436*t1437 + 0.2e1_dp*t911*t1440*s_avg_21rhob - t337*t339 &
1347 *s_avg_2rhobrhob
1348 u_c_ab1rhob = gamma_c_ab*s_avg_21rhob*t162 - t337*t1437
1349 t1451 = t344*s_b_2rhob
1350 t1452 = t486*s_b_21rhob
1351 t1455 = t929*s_b_2
1352 t1457 = 0.1e1_dp/t485/t167
1353 t1458 = t1457*s_b_2rhob
1354 u_c_brhobrhob = gamma_c_ss*s_b_2rhobrhob*t168 - 0.2e1_dp* &
1355 t1451*t1452 + 0.2e1_dp*t1455*t1458*s_b_21rhob - t484*t486 &
1356 *s_b_2rhobrhob
1357 u_c_b1rhob = gamma_c_ss*s_b_21rhob*t168 - t484*t1452
1358
1359 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1360 exc_rhob_rhob = scale_x*(-t4*t6/t1152*gx_b/ &
1361 0.6e1_dp + e_lsda_x_brhob*(u_x_b1rhob*t31 + u_x_b*u_x_b1rhob* &
1362 c_x_2) + e_lsda_x_brhob*gx_brhob + e_lsda_x_b*(u_x_brhobrhob* &
1363 t31 + 0.2e1_dp*u_x_brhob*u_x_b1rhob*c_x_2 + u_x_b* &
1364 u_x_brhobrhob*c_x_2)) + scale_c*(((e_c_u_0rhobrhob + (0.2e1_dp* &
1365 t260*rsrhobrhob*t92 - 0.2e1_dp*t1049*t1047 + 0.2e1_dp* &
1366 t726*t1270*t278 - t266*(-t731*t1205/0.4e1_dp + t267* &
1367 rsrhobrhob/0.2e1_dp + beta_2_3*rsrhobrhob + 0.3e1_dp/0.4e1_dp &
1368 *t737*t1205 + 0.3e1_dp/0.2e1_dp*t271*rsrhobrhob + t86* &
1369 t742*t1205*t647 + t86*t84*rsrhobrhob*t232 - t86*t84* &
1370 t1205*t647)*t278 - t757*t1270*t759*t80/0.2e1_dp)*f* &
1371 t110 + alpha_crhob*f1rhob*t110 - 0.4e1_dp*t431*t435 + &
1372 alpha_c1rhob*frhob*t110 + alpha_c*frhobrhob*t110 - 0.4e1_dp &
1373 *t433*t435 - 0.4e1_dp*t1321*t435 - 0.4e1_dp*t1324*t435 - &
1374 0.12e2_dp*t105*t796*t1299 + t1360)*rho + epsilon_c_unifrhob &
1375 + epsilon_c_unif1rhob - e_lsda_c_brhobrhob)*gc_ab + &
1376 e_lsda_c_abrhob*(u_c_ab1rhob*t170 + u_c_ab*u_c_ab1rhob* &
1377 c_cab_2) + (epsilon_c_unif1rhob*rho + epsilon_c_unif - &
1378 e_lsda_c_b1rhob)*gc_abrhob + e_lsda_c_ab*(u_c_abrhobrhob*t170 &
1379 + 0.2e1_dp*u_c_abrhob*u_c_ab1rhob*c_cab_2 + u_c_ab* &
1380 u_c_abrhobrhob*c_cab_2) + e_lsda_c_brhobrhob*gc_b + &
1381 e_lsda_c_brhob*(u_c_b1rhob*t176 + u_c_b*u_c_b1rhob*c_css_2) &
1382 + e_lsda_c_b1rhob*gc_brhob + e_lsda_c_b*(u_c_brhobrhob*t176 + &
1383 0.2e1_dp*u_c_brhob*u_c_b1rhob*c_css_2 + u_c_b*u_c_brhobrhob &
1384 *c_css_2))
1385 e_rb_rb(ii) = e_rb_rb(ii) + exc_rhob_rhob
1386 END IF
1387
1388 s_arhoanorm_drhoa = -0.4e1_dp/0.3e1_dp*t188
1389 u_x_arhoanorm_drhoa = 0.2e1_dp*gamma_x*s_anorm_drhoa*t192 - &
1390 0.10e2_dp*t568*t199*s_anorm_drhoa + 0.2e1_dp*t191*t16* &
1391 s_arhoanorm_drhoa + 0.8e1_dp*t577*t579*s_arhoa*s_anorm_drhoa &
1392 - 0.2e1_dp*t196*t198*s_arhoanorm_drhoa
1393 s_a_2rhoanorm_drhoa = 0.2e1_dp*s_anorm_drhoa*s_arhoa + &
1394 0.2e1_dp*s_a*s_arhoanorm_drhoa
1395 s_avg_2rhoanorm_drhoa = s_a_2rhoanorm_drhoa/0.2e1_dp
1396 u_c_abrhoanorm_drhoa = gamma_c_ab*s_avg_2rhoanorm_drhoa*t162 - &
1397 0.2e1_dp*t906*t512 + 0.2e1_dp*t911*t914*s_avg_2norm_drhoa &
1398 - t337*t339*s_avg_2rhoanorm_drhoa
1399 u_c_arhoanorm_drhoa = gamma_c_ss*s_a_2rhoanorm_drhoa*t165 - &
1400 0.2e1_dp*t925*t516 + 0.2e1_dp*t930*t933*s_a_2norm_drhoa - &
1401 t345*t347*s_a_2rhoanorm_drhoa
1402
1403 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1404 exc_rhoa_norm_drhoa = scale_x*(e_lsda_x_arhoa*gx_anorm_drhoa + &
1405 e_lsda_x_a*(u_x_arhoanorm_drhoa*t18 + 0.2e1_dp*u_x_arhoa* &
1406 u_x_anorm_drhoa*c_x_2 + u_x_a*u_x_arhoanorm_drhoa*c_x_2)) + &
1407 scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhoa + e_lsda_c_ab*( &
1408 u_c_abrhoanorm_drhoa*t170 + 0.2e1_dp*u_c_abrhoa* &
1409 u_c_abnorm_drhoa*c_cab_2 + u_c_ab*u_c_abrhoanorm_drhoa*c_cab_2 &
1410 ) + e_lsda_c_arhoa*gc_anorm_drhoa + e_lsda_c_a*( &
1411 u_c_arhoanorm_drhoa*t173 + 0.2e1_dp*u_c_arhoa*u_c_anorm_drhoa &
1412 *c_css_2 + u_c_a*u_c_arhoanorm_drhoa*c_css_2))
1413 e_ra_ndra(ii) = e_ra_ndra(ii) + exc_rhoa_norm_drhoa
1414 END IF
1415
1416 u_c_abrhobnorm_drhoa = -0.2e1_dp*t1436*t512 + 0.2e1_dp*t911 &
1417 *t1440*s_avg_2norm_drhoa
1418
1419 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1420 exc_rhob_norm_drhoa = scale_c*(e_lsda_c_abrhob*gc_abnorm_drhoa &
1421 + e_lsda_c_ab*(u_c_abrhobnorm_drhoa*t170 + 0.2e1_dp* &
1422 u_c_abrhob*u_c_abnorm_drhoa*c_cab_2 + u_c_ab* &
1423 u_c_abrhobnorm_drhoa*c_cab_2))
1424 e_rb_ndra(ii) = e_rb_ndra(ii) + exc_rhob_norm_drhoa
1425 END IF
1426
1427 t1571 = s_anorm_drhoa**2
1428 u_x_anorm_drhoanorm_drhoa = 0.2e1_dp*gamma_x*t1571*t16 - &
1429 0.10e2_dp*t568*t198*t1571 + 0.8e1_dp*t577*t579*t1571
1430 s_a_2norm_drhoanorm_drhoa = 0.2e1_dp*t1571
1431 s_a_21norm_drhoa = s_a_2norm_drhoa
1432 s_avg_2norm_drhoanorm_drhoa = s_a_2norm_drhoanorm_drhoa/0.2e1_dp
1433 s_avg_21norm_drhoa = s_a_21norm_drhoa/0.2e1_dp
1434 t1589 = t336*s_avg_2norm_drhoa
1435 t1590 = t339*s_avg_21norm_drhoa
1436 t1593 = t913*s_avg_2norm_drhoa
1437 u_c_abnorm_drhoanorm_drhoa = gamma_c_ab* &
1438 s_avg_2norm_drhoanorm_drhoa*t162 - 0.2e1_dp*t1589*t1590 + &
1439 0.2e1_dp*t911*t1593*s_avg_21norm_drhoa - t337*t339* &
1440 s_avg_2norm_drhoanorm_drhoa
1441 t1605 = t347*s_a_21norm_drhoa
1442 u_c_anorm_drhoanorm_drhoa = gamma_c_ss*s_a_2norm_drhoanorm_drhoa &
1443 *t165 - 0.2e1_dp*t344*s_a_2norm_drhoa*t1605 + 0.2e1_dp* &
1444 t930*t932*s_a_2norm_drhoa*s_a_21norm_drhoa - t345*t347* &
1445 s_a_2norm_drhoanorm_drhoa
1446
1447 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1448 exc_norm_drhoa_norm_drhoa = scale_x*e_lsda_x_a*( &
1449 u_x_anorm_drhoanorm_drhoa*t18 + 0.2e1_dp*u_x_anorm_drhoa**2* &
1450 c_x_2 + u_x_a*u_x_anorm_drhoanorm_drhoa*c_x_2) + scale_c*( &
1451 e_lsda_c_ab*(u_c_abnorm_drhoanorm_drhoa*t170 + 0.2e1_dp* &
1452 u_c_abnorm_drhoa*(gamma_c_ab*s_avg_21norm_drhoa*t162 - t337* &
1453 t1590)*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhoa*c_cab_2) + &
1454 e_lsda_c_a*(u_c_anorm_drhoanorm_drhoa*t173 + 0.2e1_dp* &
1455 u_c_anorm_drhoa*(gamma_c_ss*s_a_21norm_drhoa*t165 - t345* &
1456 t1605)*c_css_2 + u_c_a*u_c_anorm_drhoanorm_drhoa*c_css_2))
1457 e_ndra_ndra(ii) = e_ndra_ndra(ii) + exc_norm_drhoa_norm_drhoa
1458 END IF
1459
1460 u_c_abrhoanorm_drhob = -0.2e1_dp*t906*t539 + 0.2e1_dp*t911* &
1461 t914*s_avg_2norm_drhob
1462
1463 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1464 exc_rhoa_norm_drhob = scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhob &
1465 + e_lsda_c_ab*(u_c_abrhoanorm_drhob*t170 + 0.2e1_dp* &
1466 u_c_abrhoa*u_c_abnorm_drhob*c_cab_2 + u_c_ab* &
1467 u_c_abrhoanorm_drhob*c_cab_2))
1468 e_ra_ndrb(ii) = e_ra_ndrb(ii) + exc_rhoa_norm_drhob
1469 END IF
1470
1471 s_brhobnorm_drhob = -0.4e1_dp/0.3e1_dp*t367
1472 u_x_brhobnorm_drhob = 0.2e1_dp*gamma_x*s_bnorm_drhob*t371 - &
1473 0.10e2_dp*t1165*t377*s_bnorm_drhob + 0.2e1_dp*t370*t29* &
1474 s_brhobnorm_drhob + 0.8e1_dp*t1173*t1175*s_brhob* &
1475 s_bnorm_drhob - 0.2e1_dp*t374*t376*s_brhobnorm_drhob
1476 s_b_2rhobnorm_drhob = 0.2e1_dp*s_bnorm_drhob*s_brhob + &
1477 0.2e1_dp*s_b*s_brhobnorm_drhob
1478 s_avg_2rhobnorm_drhob = s_b_2rhobnorm_drhob/0.2e1_dp
1479 u_c_abrhobnorm_drhob = gamma_c_ab*s_avg_2rhobnorm_drhob*t162 - &
1480 0.2e1_dp*t1436*t539 + 0.2e1_dp*t911*t1440* &
1481 s_avg_2norm_drhob - t337*t339*s_avg_2rhobnorm_drhob
1482 u_c_brhobnorm_drhob = gamma_c_ss*s_b_2rhobnorm_drhob*t168 - &
1483 0.2e1_dp*t1451*t543 + 0.2e1_dp*t1455*t1458*s_b_2norm_drhob &
1484 - t484*t486*s_b_2rhobnorm_drhob
1485
1486 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1487 exc_rhob_norm_drhob = scale_x*(e_lsda_x_brhob*gx_bnorm_drhob + &
1488 e_lsda_x_b*(u_x_brhobnorm_drhob*t31 + 0.2e1_dp*u_x_brhob* &
1489 u_x_bnorm_drhob*c_x_2 + u_x_b*u_x_brhobnorm_drhob*c_x_2)) + &
1490 scale_c*(e_lsda_c_abrhob*gc_abnorm_drhob + e_lsda_c_ab*( &
1491 u_c_abrhobnorm_drhob*t170 + 0.2e1_dp*u_c_abrhob* &
1492 u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abrhobnorm_drhob*c_cab_2 &
1493 ) + e_lsda_c_brhob*gc_bnorm_drhob + e_lsda_c_b*( &
1494 u_c_brhobnorm_drhob*t176 + 0.2e1_dp*u_c_brhob*u_c_bnorm_drhob &
1495 *c_css_2 + u_c_b*u_c_brhobnorm_drhob*c_css_2))
1496 e_rb_ndrb(ii) = e_rb_ndrb(ii) + exc_rhob_norm_drhob
1497 END IF
1498
1499 u_c_abnorm_drhoanorm_drhob = -0.2e1_dp*t1589*t539 + 0.2e1_dp* &
1500 t911*t1593*s_avg_2norm_drhob
1501
1502 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1503 exc_norm_drhoa_norm_drhob = scale_c*e_lsda_c_ab*( &
1504 u_c_abnorm_drhoanorm_drhob*t170 + 0.2e1_dp*u_c_abnorm_drhoa* &
1505 u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhob* &
1506 c_cab_2)
1507 e_ndra_ndrb(ii) = e_ndra_ndrb(ii) + exc_norm_drhoa_norm_drhob
1508 END IF
1509
1510 t1719 = s_bnorm_drhob**2
1511 u_x_bnorm_drhobnorm_drhob = 0.2e1_dp*gamma_x*t1719*t29 - &
1512 0.10e2_dp*t1165*t376*t1719 + 0.8e1_dp*t1173*t1175*t1719
1513 s_b_2norm_drhobnorm_drhob = 0.2e1_dp*t1719
1514 s_b_21norm_drhob = s_b_2norm_drhob
1515 s_avg_2norm_drhobnorm_drhob = s_b_2norm_drhobnorm_drhob/0.2e1_dp
1516 s_avg_21norm_drhob = s_b_21norm_drhob/0.2e1_dp
1517 t1738 = t339*s_avg_21norm_drhob
1518 u_c_abnorm_drhobnorm_drhob = gamma_c_ab* &
1519 s_avg_2norm_drhobnorm_drhob*t162 - 0.2e1_dp*t336* &
1520 s_avg_2norm_drhob*t1738 + 0.2e1_dp*t911*t913* &
1521 s_avg_2norm_drhob*s_avg_21norm_drhob - t337*t339* &
1522 s_avg_2norm_drhobnorm_drhob
1523 t1753 = t486*s_b_21norm_drhob
1524 u_c_bnorm_drhobnorm_drhob = gamma_c_ss*s_b_2norm_drhobnorm_drhob &
1525 *t168 - 0.2e1_dp*t344*s_b_2norm_drhob*t1753 + 0.2e1_dp* &
1526 t1455*t1457*s_b_2norm_drhob*s_b_21norm_drhob - t484*t486* &
1527 s_b_2norm_drhobnorm_drhob
1528
1529 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
1530 exc_norm_drhob_norm_drhob = scale_x*e_lsda_x_b*( &
1531 u_x_bnorm_drhobnorm_drhob*t31 + 0.2e1_dp*u_x_bnorm_drhob**2* &
1532 c_x_2 + u_x_b*u_x_bnorm_drhobnorm_drhob*c_x_2) + scale_c*( &
1533 e_lsda_c_ab*(u_c_abnorm_drhobnorm_drhob*t170 + 0.2e1_dp* &
1534 u_c_abnorm_drhob*(gamma_c_ab*s_avg_21norm_drhob*t162 - t337* &
1535 t1738)*c_cab_2 + u_c_ab*u_c_abnorm_drhobnorm_drhob*c_cab_2) + &
1536 e_lsda_c_b*(u_c_bnorm_drhobnorm_drhob*t176 + 0.2e1_dp* &
1537 u_c_bnorm_drhob*(gamma_c_ss*s_b_21norm_drhob*t168 - t484* &
1538 t1753)*c_css_2 + u_c_b*u_c_bnorm_drhobnorm_drhob*c_css_2))
1539 e_ndrb_ndrb(ii) = e_ndrb_ndrb(ii) + exc_norm_drhob_norm_drhob
1540 END IF
1541 END IF ! <1 || >1
1542 END IF ! /=0
1543 END IF ! rho>epsilon_rho
1544 END DO
1545!$OMP END DO
1546 END SELECT
1547 END SUBROUTINE b97_lsd_calc
1548
1549! **************************************************************************************************
1550!> \brief low level calculation of the b97 exchange-correlation functional for lda
1551!> \param rho_tot ...
1552!> \param norm_drho || grad (rhoa+rhob) ||
1553!> \param e_0 adds to it the local value of the functional
1554!> \param e_r derivative of the energy density with respect to r
1555!> \param e_r_r derivative of the energy density with respect to r_r
1556!> \param e_ndr derivative of the energy density with respect to ndr
1557!> \param e_r_ndr derivative of the energy density with respect to r_ndr
1558!> \param e_ndr_ndr derivative of the energy density with respect to ndr_ndr
1559!> \param grad_deriv ...
1560!> \param npoints ...
1561!> \param epsilon_rho ...
1562!> \param param ...
1563!> \param scale_c_in ...
1564!> \param scale_x_in ...
1565!> \author fawzi
1566!> \note slow version
1567! **************************************************************************************************
1568 SUBROUTINE b97_lda_calc(rho_tot, norm_drho, &
1569 e_0, e_r, e_r_r, e_ndr, e_r_ndr, e_ndr_ndr, &
1570 grad_deriv, npoints, epsilon_rho, &
1571 param, scale_c_in, scale_x_in)
1572 REAL(kind=dp), DIMENSION(*), INTENT(in) :: rho_tot, norm_drho
1573 REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_r, e_r_r, e_ndr, e_r_ndr, &
1574 e_ndr_ndr
1575 INTEGER, INTENT(in) :: grad_deriv, npoints
1576 REAL(kind=dp), INTENT(in) :: epsilon_rho
1577 INTEGER, INTENT(in) :: param
1578 REAL(kind=dp), INTENT(in) :: scale_c_in, scale_x_in
1579
1580 INTEGER :: ii
1581 REAL(kind=dp) :: a_1, a_2, a_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, alpha_c1rhoa, &
1582 alpha_c1rhob, alpha_crhoa, alpha_crhob, beta_1_1, beta_1_2, beta_1_3, beta_2_1, beta_2_2, &
1583 beta_2_3, beta_3_1, beta_3_2, beta_3_3, beta_4_1, beta_4_2, beta_4_3, c_cab_0, c_cab_1, &
1584 c_cab_2, c_css_0, c_css_1, c_css_2, c_x_0, c_x_1, c_x_2, chi, chirhoa, chirhoarhoa, &
1585 chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, e_c_u_01rhob, e_c_u_0rhoa, &
1586 e_c_u_0rhoarhoa, e_c_u_0rhoarhob, e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, &
1587 e_lsda_c_a, e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa
1588 REAL(kind=dp) :: e_lsda_c_abrhob, e_lsda_c_arhoa, e_lsda_c_arhoarhoa, e_lsda_c_b, &
1589 e_lsda_c_b1rhob, e_lsda_c_brhob, e_lsda_c_brhobrhob, e_lsda_x_a, e_lsda_x_arhoa, &
1590 e_lsda_x_b, e_lsda_x_brhob, epsilon_c_unif, epsilon_c_unif1rhoa, epsilon_c_unif1rhob, &
1591 epsilon_c_unif_a, epsilon_c_unif_a1rhoa, epsilon_c_unif_arhoa, epsilon_c_unif_b, &
1592 epsilon_c_unif_b1rhob, epsilon_c_unif_brhob, epsilon_c_unifrhoa, epsilon_c_unifrhob, exc, &
1593 exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, exc_norm_drhoa_norm_drhob, exc_norm_drhob, &
1594 exc_norm_drhob_norm_drhob, exc_rhoa, exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob
1595 REAL(kind=dp) :: exc_rhoa_rhoa, exc_rhoa_rhob, exc_rhob, exc_rhob_norm_drhoa, &
1596 exc_rhob_norm_drhob, exc_rhob_rhob, f, f1rhoa, f1rhob, frhoa, frhoarhoa, frhoarhob, &
1597 frhob, frhobrhob, gamma_c_ab, gamma_c_ss, gamma_x, gc_a, gc_ab, gc_abnorm_drhoa, &
1598 gc_abnorm_drhob, gc_abrhoa, gc_abrhob, gc_anorm_drhoa, gc_arhoa, gc_b, gc_bnorm_drhob, &
1599 gc_brhob, gx_a, gx_anorm_drhoa, gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, my_norm_drhoa, &
1600 my_norm_drhob, my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, rs_a, rs_arhoa, rs_arhoarhoa, &
1601 rs_b, rs_brhob, rs_brhobrhob, rsrhoa, rsrhoarhoa, rsrhoarhob, rsrhob, rsrhobrhob, s_a
1602 REAL(kind=dp) :: s_a_2, s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
1603 s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, s_a_2rhoarhoa, s_anorm_drhoa, &
1604 s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, s_avg_2, s_avg_21norm_drhoa, s_avg_21norm_drhob, &
1605 s_avg_21rhoa, s_avg_21rhob, s_avg_2norm_drhoa, s_avg_2norm_drhoanorm_drhoa, &
1606 s_avg_2norm_drhob, s_avg_2norm_drhobnorm_drhob, s_avg_2rhoa, s_avg_2rhoanorm_drhoa, &
1607 s_avg_2rhoarhoa, s_avg_2rhob, s_avg_2rhobnorm_drhob, s_avg_2rhobrhob, s_b, s_b_2, &
1608 s_b_21norm_drhob, s_b_21rhob, s_b_2norm_drhob, s_b_2norm_drhobnorm_drhob, s_b_2rhob, &
1609 s_b_2rhobnorm_drhob
1610 REAL(kind=dp) :: s_b_2rhobrhob, s_bnorm_drhob, s_brhob, s_brhobnorm_drhob, s_brhobrhob, &
1611 scale_c, scale_x, t1, t101, t1012, t1014, t102, t1047, t1049, t105, t106, t107, t108, &
1612 t110, t1107, t112, t113, t1136, t1152, t1157, t116, t1161, t1165, t117, t1172, t1173, &
1613 t1175, t12, t120, t1201, t1205, t122, t1236, t125, t127, t1270, t128, t129, t1299, t13, &
1614 t1321, t1324, t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, t1394, &
1615 t14, t1406, t1407, t1419, t142, t1422, t1436, t1437, t144, t1440, t1451, t1452, t1455, &
1616 t1457, t1458, t147, t149, t15, t150, t151, t155, t156, t1571, t1589, t1590
1617 REAL(kind=dp) :: t1593, t16, t160, t1605, t161, t162, t163, t164, t165, t166, t167, t168, &
1618 t170, t1719, t173, t1738, t1753, t176, t18, t186, t188, t191, t192, t194, t196, t197, &
1619 t198, t199, t2, t20, t207, t208, t209, t21, t210, t212, t216, t220, t221, t222, t223, &
1620 t224, t228, t232, t235, t236, t237, t239, t243, t244, t245, t246, t25, t250, t256, t257, &
1621 t258, t26, t260, t264, t265, t266, t267, t27, t271, t277, t278, t279, t28, t285, t287, &
1622 t289, t29, t290, t291, t293, t294, t295, t297, t299, t3, t301, t302, t304, t31, t312, &
1623 t313, t314, t315, t316, t320, t324, t327, t328, t33, t336, t337, t338
1624 REAL(kind=dp) :: t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, t37, t370, t371, &
1625 t374, t375, t376, t377, t396, t4, t40, t410, t42, t424, t43, t431, t433, t435, t437, &
1626 t438, t439, t441, t443, t445, t446, t448, t456, t457, t458, t459, t46, t460, t464, t468, &
1627 t471, t472, t48, t480, t484, t485, t486, t49, t50, t51, t512, t516, t539, t543, t55, &
1628 t555, t56, t560, t564, t568, t575, t576, t577, t579, t6, t60, t600, t601, t605, t606, &
1629 t608, t619, t62, t621, t626, t627, t631, t632, t633, t639, t644, t646, t647, t659, t66, &
1630 t661, t662, t663, t67, t671, t673, t678, t679, t68, t683, t689, t69
1631 REAL(kind=dp) :: t694, t7, t707, t709, t710, t711, t719, t721, t726, t727, t73, t731, t737, &
1632 t74, t742, t755, t757, t758, t759, t764, t765, t766, t771, t772, t78, t790, t793, t796, &
1633 t8, t80, t811, t818, t821, t830, t838, t84, t85, t858, t86, t864, t87, t876, t877, t889, &
1634 t892, t906, t907, t91, t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, &
1635 t97, t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, u_c_ab1rhoa, &
1636 u_c_ab1rhob, u_c_abnorm_drhoa, u_c_abnorm_drhoanorm_drhoa, u_c_abnorm_drhoanorm_drhob, &
1637 u_c_abnorm_drhob, u_c_abnorm_drhobnorm_drhob, u_c_abrhoa
1638 REAL(kind=dp) :: u_c_abrhoanorm_drhoa, u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, &
1639 u_c_abrhob, u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, u_c_anorm_drhoa, &
1640 u_c_anorm_drhoanorm_drhoa, u_c_arhoa, u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, &
1641 u_c_b1rhob, u_c_bnorm_drhob, u_c_bnorm_drhobnorm_drhob, u_c_brhob, u_c_brhobnorm_drhob, &
1642 u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, u_x_anorm_drhoanorm_drhoa, u_x_arhoa, &
1643 u_x_arhoanorm_drhoa, u_x_arhoarhoa, u_x_b, u_x_b1rhob, u_x_bnorm_drhob, &
1644 u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
1645 REAL(kind=dp), DIMENSION(10) :: coeffs
1646
1647 p_1 = 0.10e1_dp
1648 a_1 = 0.31091e-1_dp
1649 alpha_1_1 = 0.21370e0_dp
1650 beta_1_1 = 0.75957e1_dp
1651 beta_2_1 = 0.35876e1_dp
1652 beta_3_1 = 0.16382e1_dp
1653 beta_4_1 = 0.49294e0_dp
1654 p_2 = 0.10e1_dp
1655 a_2 = 0.15545e-1_dp
1656 alpha_1_2 = 0.20548e0_dp
1657 beta_1_2 = 0.141189e2_dp
1658 beta_2_2 = 0.61977e1_dp
1659 beta_3_2 = 0.33662e1_dp
1660 beta_4_2 = 0.62517e0_dp
1661 p_3 = 0.10e1_dp
1662 a_3 = 0.16887e-1_dp
1663 alpha_1_3 = 0.11125e0_dp
1664 beta_1_3 = 0.10357e2_dp
1665 beta_2_3 = 0.36231e1_dp
1666 beta_3_3 = 0.88026e0_dp
1667 beta_4_3 = 0.49671e0_dp
1668
1669 coeffs = b97_coeffs(param)
1670 c_x_0 = coeffs(1)
1671 c_x_1 = coeffs(2)
1672 c_x_2 = coeffs(3)
1673 c_cab_0 = coeffs(4)
1674 c_cab_1 = coeffs(5)
1675 c_cab_2 = coeffs(6)
1676 c_css_0 = coeffs(7)
1677 c_css_1 = coeffs(8)
1678 c_css_2 = coeffs(9)
1679
1680 scale_c = scale_c_in
1681 scale_x = scale_x_in
1682 IF (scale_x == -1.0_dp) scale_x = coeffs(10)
1683
1684 gamma_x = 0.004_dp
1685 gamma_c_ss = 0.2_dp
1686 gamma_c_ab = 0.006_dp
1687
1688 SELECT CASE (grad_deriv)
1689 CASE default
1690 t1 = 3**(0.1e1_dp/0.3e1_dp)
1691 t2 = 4**(0.1e1_dp/0.3e1_dp)
1692 t3 = t2**2
1693 t4 = t1*t3
1694 t6 = (0.1e1_dp/pi)**(0.1e1_dp/0.3e1_dp)
1695!$OMP DO
1696 DO ii = 1, npoints
1697 my_rhoa = 0.5_dp*max(rho_tot(ii), 0.0_dp)
1698 my_rhob = my_rhoa
1699 rho = my_rhoa + my_rhob
1700 IF (rho > epsilon_rho) THEN
1701 my_rhoa = max(my_rhoa, 0.5_dp*epsilon_rho)
1702 my_rhob = max(my_rhob, 0.5_dp*epsilon_rho)
1703 rho = my_rhoa + my_rhob
1704 my_norm_drhoa = 0.5_dp*norm_drho(ii)
1705 my_norm_drhob = 0.5_dp*norm_drho(ii)
1706 t7 = my_rhoa**(0.1e1_dp/0.3e1_dp)
1707 t8 = t7*my_rhoa
1708 e_lsda_x_a = -0.3e1_dp/0.8e1_dp*t4*t6*t8
1709 t12 = 0.1e1_dp/t8
1710 s_a = my_norm_drhoa*t12
1711 t13 = s_a**2
1712 t14 = gamma_x*t13
1713 t15 = 0.1e1_dp + t14
1714 t16 = 0.1e1_dp/t15
1715 u_x_a = t14*t16
1716 t18 = c_x_1 + u_x_a*c_x_2
1717 gx_a = c_x_0 + u_x_a*t18
1718 t20 = my_rhob**(0.1e1_dp/0.3e1_dp)
1719 t21 = t20*my_rhob
1720 e_lsda_x_b = -0.3e1_dp/0.8e1_dp*t4*t6*t21
1721 t25 = 0.1e1_dp/t21
1722 s_b = my_norm_drhob*t25
1723 t26 = s_b**2
1724 t27 = gamma_x*t26
1725 t28 = 0.1e1_dp + t27
1726 t29 = 0.1e1_dp/t28
1727 u_x_b = t27*t29
1728 t31 = c_x_1 + u_x_b*c_x_2
1729 gx_b = c_x_0 + u_x_b*t31
1730 t33 = my_rhoa - my_rhob
1731 t34 = 0.1e1_dp/rho
1732 chi = t33*t34
1733 t35 = 0.1e1_dp/pi
1734 t36 = t35*t34
1735 t37 = t36**(0.1e1_dp/0.3e1_dp)
1736 rs = t4*t37/0.4e1_dp
1737 t40 = 0.1e1_dp + alpha_1_1*rs
1738 t42 = 0.1e1_dp/a_1
1739 t43 = sqrt(rs)
1740 t46 = t43*rs
1741 t48 = p_1 + 0.1e1_dp
1742 t49 = rs**t48
1743 t50 = beta_4_1*t49
1744 t51 = beta_1_1*t43 + beta_2_1*rs + beta_3_1*t46 + t50
1745 t55 = 0.1e1_dp + t42/t51/0.2e1_dp
1746 t56 = log(t55)
1747 e_c_u_0 = -0.2e1_dp*a_1*t40*t56
1748 t60 = 0.1e1_dp + alpha_1_2*rs
1749 t62 = 0.1e1_dp/a_2
1750 t66 = p_2 + 0.1e1_dp
1751 t67 = rs**t66
1752 t68 = beta_4_2*t67
1753 t69 = beta_1_2*t43 + beta_2_2*rs + beta_3_2*t46 + t68
1754 t73 = 0.1e1_dp + t62/t69/0.2e1_dp
1755 t74 = log(t73)
1756 t78 = 0.1e1_dp + alpha_1_3*rs
1757 t80 = 0.1e1_dp/a_3
1758 t84 = p_3 + 0.1e1_dp
1759 t85 = rs**t84
1760 t86 = beta_4_3*t85
1761 t87 = beta_1_3*t43 + beta_2_3*rs + beta_3_3*t46 + t86
1762 t91 = 0.1e1_dp + t80/t87/0.2e1_dp
1763 t92 = log(t91)
1764 alpha_c = 0.2e1_dp*a_3*t78*t92
1765 t94 = 2**(0.1e1_dp/0.3e1_dp)
1766 t97 = 1/(2*t94 - 2)
1767 t98 = 0.1e1_dp + chi
1768 t99 = t98**(0.1e1_dp/0.3e1_dp)
1769 t101 = 0.1e1_dp - chi
1770 t102 = t101**(0.1e1_dp/0.3e1_dp)
1771 f = (t99*t98 + t102*t101 - 0.2e1_dp)*t97
1772 t105 = alpha_c*f
1773 t106 = 0.9e1_dp/0.8e1_dp/t97
1774 t107 = chi**2
1775 t108 = t107**2
1776 t110 = t106*(0.1e1_dp - t108)
1777 t112 = -0.2e1_dp*a_2*t60*t74 - e_c_u_0
1778 t113 = t112*f
1779 epsilon_c_unif = e_c_u_0 + t105*t110 + t113*t108
1780 t116 = t35/my_rhoa
1781 t117 = t116**(0.1e1_dp/0.3e1_dp)
1782 rs_a = t4*t117/0.4e1_dp
1783 t120 = 0.1e1_dp + alpha_1_2*rs_a
1784 t122 = sqrt(rs_a)
1785 t125 = t122*rs_a
1786 t127 = rs_a**t66
1787 t128 = beta_4_2*t127
1788 t129 = beta_1_2*t122 + beta_2_2*rs_a + beta_3_2*t125 + t128
1789 t133 = 0.1e1_dp + t62/t129/0.2e1_dp
1790 t134 = log(t133)
1791 epsilon_c_unif_a = -0.2e1_dp*a_2*t120*t134
1792 t138 = t35/my_rhob
1793 t139 = t138**(0.1e1_dp/0.3e1_dp)
1794 rs_b = t4*t139/0.4e1_dp
1795 t142 = 0.1e1_dp + alpha_1_2*rs_b
1796 t144 = sqrt(rs_b)
1797 t147 = t144*rs_b
1798 t149 = rs_b**t66
1799 t150 = beta_4_2*t149
1800 t151 = beta_1_2*t144 + beta_2_2*rs_b + beta_3_2*t147 + t150
1801 t155 = 0.1e1_dp + t62/t151/0.2e1_dp
1802 t156 = log(t155)
1803 epsilon_c_unif_b = -0.2e1_dp*a_2*t142*t156
1804 s_a_2 = t13
1805 s_b_2 = t26
1806 s_avg_2 = s_a_2/0.2e1_dp + s_b_2/0.2e1_dp
1807 e_lsda_c_a = epsilon_c_unif_a*my_rhoa
1808 e_lsda_c_b = epsilon_c_unif_b*my_rhob
1809 t160 = gamma_c_ab*s_avg_2
1810 t161 = 0.1e1_dp + t160
1811 t162 = 0.1e1_dp/t161
1812 u_c_ab = t160*t162
1813 t163 = gamma_c_ss*s_a_2
1814 t164 = 0.1e1_dp + t163
1815 t165 = 0.1e1_dp/t164
1816 u_c_a = t163*t165
1817 t166 = gamma_c_ss*s_b_2
1818 t167 = 0.1e1_dp + t166
1819 t168 = 0.1e1_dp/t167
1820 u_c_b = t166*t168
1821 e_lsda_c_ab = epsilon_c_unif*rho - e_lsda_c_a - e_lsda_c_b
1822 t170 = c_cab_1 + u_c_ab*c_cab_2
1823 gc_ab = c_cab_0 + u_c_ab*t170
1824 t173 = c_css_1 + u_c_a*c_css_2
1825 gc_a = c_css_0 + u_c_a*t173
1826 t176 = c_css_1 + u_c_b*c_css_2
1827 gc_b = c_css_0 + u_c_b*t176
1828
1829 IF (grad_deriv >= 0) THEN
1830 exc = scale_x*(e_lsda_x_a*gx_a + e_lsda_x_b*gx_b) + scale_c &
1831 *(e_lsda_c_ab*gc_ab + e_lsda_c_a*gc_a + e_lsda_c_b*gc_b)
1832 e_0(ii) = e_0(ii) + exc
1833 END IF
1834
1835 IF (grad_deriv /= 0) THEN
1836
1837 e_lsda_x_arhoa = -t4*t6*t7/0.2e1_dp
1838 t186 = my_rhoa**2
1839 t188 = 0.1e1_dp/t7/t186
1840 s_arhoa = -0.4e1_dp/0.3e1_dp*my_norm_drhoa*t188
1841 t191 = gamma_x*s_a
1842 t192 = t16*s_arhoa
1843 t194 = gamma_x**2
1844 t196 = t194*s_a_2*s_a
1845 t197 = t15**2
1846 t198 = 0.1e1_dp/t197
1847 t199 = t198*s_arhoa
1848 u_x_arhoa = 0.2e1_dp*t191*t192 - 0.2e1_dp*t196*t199
1849 gx_arhoa = u_x_arhoa*t18 + u_x_a*u_x_arhoa*c_x_2
1850 t207 = rho**2
1851 t208 = 0.1e1_dp/t207
1852 t209 = t33*t208
1853 chirhoa = t34 - t209
1854 t210 = t37**2
1855 t212 = 0.1e1_dp/t210*t35
1856 rsrhoa = -t4*t212*t208/0.12e2_dp
1857 t216 = a_1*alpha_1_1
1858 t220 = t51**2
1859 t221 = 0.1e1_dp/t220
1860 t222 = t40*t221
1861 t223 = 0.1e1_dp/t43
1862 t224 = beta_1_1*t223
1863 t228 = beta_3_1*t43
1864 t232 = 0.1e1_dp/rs
1865 t235 = t224*rsrhoa/0.2e1_dp + beta_2_1*rsrhoa + 0.3e1_dp/ &
1866 0.2e1_dp*t228*rsrhoa + t50*t48*rsrhoa*t232
1867 t236 = 0.1e1_dp/t55
1868 t237 = t235*t236
1869 e_c_u_0rhoa = -0.2e1_dp*t216*rsrhoa*t56 + t222*t237
1870 t239 = a_2*alpha_1_2
1871 t243 = t69**2
1872 t244 = 0.1e1_dp/t243
1873 t245 = t60*t244
1874 t246 = beta_1_2*t223
1875 t250 = beta_3_2*t43
1876 t256 = t246*rsrhoa/0.2e1_dp + beta_2_2*rsrhoa + 0.3e1_dp/ &
1877 0.2e1_dp*t250*rsrhoa + t68*t66*rsrhoa*t232
1878 t257 = 0.1e1_dp/t73
1879 t258 = t256*t257
1880 e_c_u_1rhoa = -0.2e1_dp*t239*rsrhoa*t74 + t245*t258
1881 t260 = a_3*alpha_1_3
1882 t264 = t87**2
1883 t265 = 0.1e1_dp/t264
1884 t266 = t78*t265
1885 t267 = beta_1_3*t223
1886 t271 = beta_3_3*t43
1887 t277 = t267*rsrhoa/0.2e1_dp + beta_2_3*rsrhoa + 0.3e1_dp/ &
1888 0.2e1_dp*t271*rsrhoa + t86*t84*rsrhoa*t232
1889 t278 = 0.1e1_dp/t91
1890 t279 = t277*t278
1891 alpha_crhoa = 0.2e1_dp*t260*rsrhoa*t92 - t266*t279
1892 frhoa = (0.4e1_dp/0.3e1_dp*t99*chirhoa - 0.4e1_dp/0.3e1_dp &
1893 *t102*chirhoa)*t97
1894 t285 = alpha_crhoa*f
1895 t287 = alpha_c*frhoa
1896 t289 = t107*chi
1897 t290 = t106*t289
1898 t291 = t290*chirhoa
1899 t293 = 0.4e1_dp*t105*t291
1900 t294 = e_c_u_1rhoa - e_c_u_0rhoa
1901 t295 = t294*f
1902 t297 = t112*frhoa
1903 t299 = t289*chirhoa
1904 t301 = 0.4e1_dp*t113*t299
1905 epsilon_c_unifrhoa = e_c_u_0rhoa + t285*t110 + t287*t110 - &
1906 t293 + t295*t108 + t297*t108 + t301
1907 t302 = t117**2
1908 t304 = 0.1e1_dp/t302*t35
1909 rs_arhoa = -t4*t304/t186/0.12e2_dp
1910 t312 = t129**2
1911 t313 = 0.1e1_dp/t312
1912 t314 = t120*t313
1913 t315 = 0.1e1_dp/t122
1914 t316 = beta_1_2*t315
1915 t320 = beta_3_2*t122
1916 t324 = 0.1e1_dp/rs_a
1917 t327 = t316*rs_arhoa/0.2e1_dp + beta_2_2*rs_arhoa + 0.3e1_dp &
1918 /0.2e1_dp*t320*rs_arhoa + t128*t66*rs_arhoa*t324
1919 t328 = 0.1e1_dp/t133
1920 epsilon_c_unif_arhoa = -0.2e1_dp*t239*rs_arhoa*t134 + t314* &
1921 t327*t328
1922 s_a_2rhoa = 0.2e1_dp*s_a*s_arhoa
1923 s_avg_2rhoa = s_a_2rhoa/0.2e1_dp
1924 e_lsda_c_arhoa = epsilon_c_unif_arhoa*my_rhoa + epsilon_c_unif_a
1925 t336 = gamma_c_ab**2
1926 t337 = t336*s_avg_2
1927 t338 = t161**2
1928 t339 = 0.1e1_dp/t338
1929 u_c_abrhoa = gamma_c_ab*s_avg_2rhoa*t162 - t337*t339*s_avg_2rhoa
1930 t344 = gamma_c_ss**2
1931 t345 = t344*s_a_2
1932 t346 = t164**2
1933 t347 = 0.1e1_dp/t346
1934 u_c_arhoa = gamma_c_ss*s_a_2rhoa*t165 - t345*t347*s_a_2rhoa
1935 e_lsda_c_abrhoa = epsilon_c_unifrhoa*rho + epsilon_c_unif - &
1936 e_lsda_c_arhoa
1937 gc_abrhoa = u_c_abrhoa*t170 + u_c_ab*u_c_abrhoa*c_cab_2
1938 gc_arhoa = u_c_arhoa*t173 + u_c_a*u_c_arhoa*c_css_2
1939
1940 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
1941 exc_rhoa = scale_x*(e_lsda_x_arhoa*gx_a + e_lsda_x_a* &
1942 gx_arhoa) + scale_c*(e_lsda_c_abrhoa*gc_ab + e_lsda_c_ab* &
1943 gc_abrhoa + e_lsda_c_arhoa*gc_a + e_lsda_c_a*gc_arhoa)
1944 e_r(ii) = e_r(ii) + 0.5_dp*exc_rhoa
1945 END IF
1946
1947 e_lsda_x_brhob = -t4*t6*t20/0.2e1_dp
1948 t365 = my_rhob**2
1949 t367 = 0.1e1_dp/t20/t365
1950 s_brhob = -0.4e1_dp/0.3e1_dp*my_norm_drhob*t367
1951 t370 = gamma_x*s_b
1952 t371 = t29*s_brhob
1953 t374 = t194*s_b_2*s_b
1954 t375 = t28**2
1955 t376 = 0.1e1_dp/t375
1956 t377 = t376*s_brhob
1957 u_x_brhob = 0.2e1_dp*t370*t371 - 0.2e1_dp*t374*t377
1958 gx_brhob = u_x_brhob*t31 + u_x_b*u_x_brhob*c_x_2
1959 chirhob = -t34 - t209
1960 rsrhob = rsrhoa
1961 t396 = t224*rsrhob/0.2e1_dp + beta_2_1*rsrhob + 0.3e1_dp/ &
1962 0.2e1_dp*t228*rsrhob + t50*t48*rsrhob*t232
1963 e_c_u_0rhob = -0.2e1_dp*t216*rsrhob*t56 + t222*t396*t236
1964 t410 = t246*rsrhob/0.2e1_dp + beta_2_2*rsrhob + 0.3e1_dp/ &
1965 0.2e1_dp*t250*rsrhob + t68*t66*rsrhob*t232
1966 e_c_u_1rhob = -0.2e1_dp*t239*rsrhob*t74 + t245*t410*t257
1967 t424 = t267*rsrhob/0.2e1_dp + beta_2_3*rsrhob + 0.3e1_dp/ &
1968 0.2e1_dp*t271*rsrhob + t86*t84*rsrhob*t232
1969 alpha_crhob = 0.2e1_dp*t260*rsrhob*t92 - t266*t424*t278
1970 frhob = (0.4e1_dp/0.3e1_dp*t99*chirhob - 0.4e1_dp/0.3e1_dp &
1971 *t102*chirhob)*t97
1972 t431 = alpha_crhob*f
1973 t433 = alpha_c*frhob
1974 t435 = t290*chirhob
1975 t437 = 0.4e1_dp*t105*t435
1976 t438 = e_c_u_1rhob - e_c_u_0rhob
1977 t439 = t438*f
1978 t441 = t112*frhob
1979 t443 = t289*chirhob
1980 t445 = 0.4e1_dp*t113*t443
1981 epsilon_c_unifrhob = e_c_u_0rhob + t431*t110 + t433*t110 - &
1982 t437 + t439*t108 + t441*t108 + t445
1983 t446 = t139**2
1984 t448 = 0.1e1_dp/t446*t35
1985 rs_brhob = -t4*t448/t365/0.12e2_dp
1986 t456 = t151**2
1987 t457 = 0.1e1_dp/t456
1988 t458 = t142*t457
1989 t459 = 0.1e1_dp/t144
1990 t460 = beta_1_2*t459
1991 t464 = beta_3_2*t144
1992 t468 = 0.1e1_dp/rs_b
1993 t471 = t460*rs_brhob/0.2e1_dp + beta_2_2*rs_brhob + 0.3e1_dp &
1994 /0.2e1_dp*rs_brhob*t464 + t150*t66*rs_brhob*t468
1995 t472 = 0.1e1_dp/t155
1996 epsilon_c_unif_brhob = -0.2e1_dp*t239*rs_brhob*t156 + t458* &
1997 t471*t472
1998 s_b_2rhob = 0.2e1_dp*s_b*s_brhob
1999 s_avg_2rhob = s_b_2rhob/0.2e1_dp
2000 e_lsda_c_brhob = epsilon_c_unif_brhob*my_rhob + epsilon_c_unif_b
2001 t480 = t339*s_avg_2rhob
2002 u_c_abrhob = gamma_c_ab*s_avg_2rhob*t162 - t337*t480
2003 t484 = t344*s_b_2
2004 t485 = t167**2
2005 t486 = 0.1e1_dp/t485
2006 u_c_brhob = gamma_c_ss*s_b_2rhob*t168 - t484*t486*s_b_2rhob
2007 e_lsda_c_abrhob = epsilon_c_unifrhob*rho + epsilon_c_unif - &
2008 e_lsda_c_brhob
2009 gc_abrhob = u_c_abrhob*t170 + u_c_ab*u_c_abrhob*c_cab_2
2010 gc_brhob = u_c_brhob*t176 + u_c_b*u_c_brhob*c_css_2
2011
2012 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
2013 exc_rhob = scale_x*(e_lsda_x_brhob*gx_b + e_lsda_x_b* &
2014 gx_brhob) + scale_c*(e_lsda_c_abrhob*gc_ab + e_lsda_c_ab* &
2015 gc_abrhob + e_lsda_c_brhob*gc_b + e_lsda_c_b*gc_brhob)
2016 e_r(ii) = e_r(ii) + 0.5_dp*exc_rhob
2017 END IF
2018
2019 s_anorm_drhoa = t12
2020 u_x_anorm_drhoa = 0.2e1_dp*t191*t16*s_anorm_drhoa - 0.2e1_dp &
2021 *t196*t198*s_anorm_drhoa
2022 gx_anorm_drhoa = u_x_anorm_drhoa*t18 + u_x_a*u_x_anorm_drhoa*c_x_2
2023 s_a_2norm_drhoa = 0.2e1_dp*s_a*s_anorm_drhoa
2024 s_avg_2norm_drhoa = s_a_2norm_drhoa/0.2e1_dp
2025 t512 = t339*s_avg_2norm_drhoa
2026 u_c_abnorm_drhoa = gamma_c_ab*s_avg_2norm_drhoa*t162 - t337*t512
2027 t516 = t347*s_a_2norm_drhoa
2028 u_c_anorm_drhoa = gamma_c_ss*s_a_2norm_drhoa*t165 - t345*t516
2029 gc_abnorm_drhoa = u_c_abnorm_drhoa*t170 + u_c_ab* &
2030 u_c_abnorm_drhoa*c_cab_2
2031 gc_anorm_drhoa = u_c_anorm_drhoa*t173 + u_c_a*u_c_anorm_drhoa &
2032 *c_css_2
2033
2034 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
2035 exc_norm_drhoa = scale_x*e_lsda_x_a*gx_anorm_drhoa + scale_c* &
2036 (e_lsda_c_ab*gc_abnorm_drhoa + e_lsda_c_a*gc_anorm_drhoa)
2037 e_ndr(ii) = e_ndr(ii) + 0.5_dp*exc_norm_drhoa
2038 END IF
2039
2040 s_bnorm_drhob = t25
2041 u_x_bnorm_drhob = 0.2e1_dp*t370*t29*s_bnorm_drhob - 0.2e1_dp &
2042 *t374*t376*s_bnorm_drhob
2043 gx_bnorm_drhob = u_x_bnorm_drhob*t31 + u_x_b*u_x_bnorm_drhob*c_x_2
2044 s_b_2norm_drhob = 0.2e1_dp*s_b*s_bnorm_drhob
2045 s_avg_2norm_drhob = s_b_2norm_drhob/0.2e1_dp
2046 t539 = t339*s_avg_2norm_drhob
2047 u_c_abnorm_drhob = gamma_c_ab*s_avg_2norm_drhob*t162 - t337*t539
2048 t543 = t486*s_b_2norm_drhob
2049 u_c_bnorm_drhob = gamma_c_ss*s_b_2norm_drhob*t168 - t484*t543
2050 gc_abnorm_drhob = u_c_abnorm_drhob*t170 + u_c_ab* &
2051 u_c_abnorm_drhob*c_cab_2
2052 gc_bnorm_drhob = u_c_bnorm_drhob*t176 + u_c_b*u_c_bnorm_drhob &
2053 *c_css_2
2054
2055 IF (grad_deriv > 0 .OR. grad_deriv == -1) THEN
2056 exc_norm_drhob = scale_x*e_lsda_x_b*gx_bnorm_drhob + scale_c* &
2057 (e_lsda_c_ab*gc_abnorm_drhob + e_lsda_c_b*gc_bnorm_drhob)
2058 e_ndr(ii) = e_ndr(ii) + 0.5_dp*exc_norm_drhob
2059 END IF
2060
2061 IF (grad_deriv > 1 .OR. grad_deriv < -1) THEN
2062 t555 = t7**2
2063 t560 = t186*my_rhoa
2064 s_arhoarhoa = 0.28e2_dp/0.9e1_dp*my_norm_drhoa/t7/t560
2065 t564 = s_arhoa**2
2066 t568 = t194*s_a_2
2067 t575 = t194*gamma_x
2068 t576 = s_a_2**2
2069 t577 = t575*t576
2070 t579 = 0.1e1_dp/t197/t15
2071 u_x_arhoarhoa = 0.2e1_dp*gamma_x*t564*t16 - 0.10e2_dp*t568 &
2072 *t198*t564 + 0.2e1_dp*t191*t16*s_arhoarhoa + 0.8e1_dp* &
2073 t577*t579*t564 - 0.2e1_dp*t196*t198*s_arhoarhoa
2074 u_x_a1rhoa = u_x_arhoa
2075 t600 = 0.1e1_dp/t207/rho
2076 t601 = t33*t600
2077 chirhoarhoa = -0.2e1_dp*t208 + 0.2e1_dp*t601
2078 t605 = 0.3141592654e1_dp**2
2079 t606 = 0.1e1_dp/t605
2080 t608 = t207**2
2081 rsrhoarhoa = -t4/t210/t36*t606/t608/0.18e2_dp + &
2082 t4*t212*t600/0.6e1_dp
2083 t619 = alpha_1_1*rsrhoa
2084 t621 = t221*t235*t236
2085 t626 = t40/t220/t51
2086 t627 = t235**2
2087 t631 = 0.1e1_dp/t46
2088 t632 = beta_1_1*t631
2089 t633 = rsrhoa**2
2090 t639 = beta_3_1*t223
2091 t644 = t48**2
2092 t646 = rs**2
2093 t647 = 0.1e1_dp/t646
2094 t659 = t220**2
2095 t661 = t40/t659
2096 t662 = t55**2
2097 t663 = 0.1e1_dp/t662
2098 e_c_u_0rhoarhoa = -0.2e1_dp*t216*rsrhoarhoa*t56 + 0.2e1_dp* &
2099 t619*t621 - 0.2e1_dp*t626*t627*t236 + t222*(-t632*t633 &
2100 /0.4e1_dp + t224*rsrhoarhoa/0.2e1_dp + beta_2_1*rsrhoarhoa + &
2101 0.3e1_dp/0.4e1_dp*t639*t633 + 0.3e1_dp/0.2e1_dp*t228* &
2102 rsrhoarhoa + t50*t644*t633*t647 + t50*t48*rsrhoarhoa* &
2103 t232 - t50*t48*t633*t647)*t236 + t661*t627*t663*t42/ &
2104 0.2e1_dp
2105 e_c_u_01rhoa = e_c_u_0rhoa
2106 t671 = alpha_1_2*rsrhoa
2107 t673 = t244*t256*t257
2108 t678 = t60/t243/t69
2109 t679 = t256**2
2110 t683 = beta_1_2*t631
2111 t689 = beta_3_2*t223
2112 t694 = t66**2
2113 t707 = t243**2
2114 t709 = t60/t707
2115 t710 = t73**2
2116 t711 = 0.1e1_dp/t710
2117 t719 = alpha_1_3*rsrhoa
2118 t721 = t265*t277*t278
2119 t726 = t78/t264/t87
2120 t727 = t277**2
2121 t731 = beta_1_3*t631
2122 t737 = beta_3_3*t223
2123 t742 = t84**2
2124 t755 = t264**2
2125 t757 = t78/t755
2126 t758 = t91**2
2127 t759 = 0.1e1_dp/t758
2128 alpha_c1rhoa = alpha_crhoa
2129 t764 = t99**2
2130 t765 = 0.1e1_dp/t764
2131 t766 = chirhoa**2
2132 t771 = t102**2
2133 t772 = 0.1e1_dp/t771
2134 frhoarhoa = (0.4e1_dp/0.9e1_dp*t765*t766 + 0.4e1_dp/ &
2135 0.3e1_dp*t99*chirhoarhoa + 0.4e1_dp/0.9e1_dp*t772*t766 - &
2136 0.4e1_dp/0.3e1_dp*t102*chirhoarhoa)*t97
2137 f1rhoa = frhoa
2138 t790 = alpha_c1rhoa*f
2139 t793 = alpha_c*f1rhoa
2140 t796 = t106*t107
2141 t811 = e_c_u_1rhoa - e_c_u_01rhoa
2142 t818 = t811*f
2143 t821 = t112*f1rhoa
2144 t830 = -0.4e1_dp*t105*t290*chirhoarhoa + (-0.2e1_dp*t239* &
2145 rsrhoarhoa*t74 + 0.2e1_dp*t671*t673 - 0.2e1_dp*t678*t679 &
2146 *t257 + t245*(-t683*t633/0.4e1_dp + t246*rsrhoarhoa/ &
2147 0.2e1_dp + beta_2_2*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t689*t633 &
2148 + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhoa + t68*t694*t633* &
2149 t647 + t68*t66*rsrhoarhoa*t232 - t68*t66*t633*t647)* &
2150 t257 + t709*t679*t711*t62/0.2e1_dp - e_c_u_0rhoarhoa)*f* &
2151 t108 + t294*f1rhoa*t108 + 0.4e1_dp*t295*t299 + t811*frhoa &
2152 *t108 + t112*frhoarhoa*t108 + 0.4e1_dp*t297*t299 + 0.4e1_dp &
2153 *t818*t299 + 0.4e1_dp*t821*t299 + 0.12e2_dp*t113*t107* &
2154 t766 + 0.4e1_dp*t113*t289*chirhoarhoa
2155 epsilon_c_unif1rhoa = e_c_u_01rhoa + t790*t110 + t793*t110 - &
2156 t293 + t818*t108 + t821*t108 + t301
2157 t838 = t186**2
2158 rs_arhoarhoa = -t4/t302/t116*t606/t838/0.18e2_dp + &
2159 t4*t304/t560/0.6e1_dp
2160 t858 = t327**2
2161 t864 = rs_arhoa**2
2162 t876 = rs_a**2
2163 t877 = 0.1e1_dp/t876
2164 t889 = t312**2
2165 t892 = t133**2
2166 epsilon_c_unif_a1rhoa = epsilon_c_unif_arhoa
2167 s_a_2rhoarhoa = 0.2e1_dp*t564 + 0.2e1_dp*s_a*s_arhoarhoa
2168 s_a_21rhoa = s_a_2rhoa
2169 s_avg_2rhoarhoa = s_a_2rhoarhoa/0.2e1_dp
2170 s_avg_21rhoa = s_a_21rhoa/0.2e1_dp
2171 e_lsda_c_arhoarhoa = (-0.2e1_dp*t239*rs_arhoarhoa*t134 + &
2172 0.2e1_dp*alpha_1_2*rs_arhoa*t313*t327*t328 - 0.2e1_dp* &
2173 t120/t312/t129*t858*t328 + t314*(-beta_1_2/t125*t864/ &
2174 0.4e1_dp + t316*rs_arhoarhoa/0.2e1_dp + beta_2_2*rs_arhoarhoa &
2175 + 0.3e1_dp/0.4e1_dp*beta_3_2*t315*t864 + 0.3e1_dp/ &
2176 0.2e1_dp*t320*rs_arhoarhoa + t128*t694*t864*t877 + t128* &
2177 t66*rs_arhoarhoa*t324 - t128*t66*t864*t877)*t328 + t120 &
2178 /t889*t858/t892*t62/0.2e1_dp)*my_rhoa + epsilon_c_unif_arhoa &
2179 + epsilon_c_unif_a1rhoa
2180 e_lsda_c_a1rhoa = epsilon_c_unif_a1rhoa*my_rhoa + epsilon_c_unif_a
2181 t906 = t336*s_avg_2rhoa
2182 t907 = t339*s_avg_21rhoa
2183 t911 = t336*gamma_c_ab*s_avg_2
2184 t913 = 0.1e1_dp/t338/t161
2185 t914 = t913*s_avg_2rhoa
2186 u_c_abrhoarhoa = gamma_c_ab*s_avg_2rhoarhoa*t162 - 0.2e1_dp* &
2187 t906*t907 + 0.2e1_dp*t911*t914*s_avg_21rhoa - t337*t339* &
2188 s_avg_2rhoarhoa
2189 u_c_ab1rhoa = gamma_c_ab*s_avg_21rhoa*t162 - t337*t907
2190 t925 = t344*s_a_2rhoa
2191 t926 = t347*s_a_21rhoa
2192 t929 = t344*gamma_c_ss
2193 t930 = t929*s_a_2
2194 t932 = 0.1e1_dp/t346/t164
2195 t933 = t932*s_a_2rhoa
2196 u_c_arhoarhoa = gamma_c_ss*s_a_2rhoarhoa*t165 - 0.2e1_dp* &
2197 t925*t926 + 0.2e1_dp*t930*t933*s_a_21rhoa - t345*t347* &
2198 s_a_2rhoarhoa
2199 u_c_a1rhoa = gamma_c_ss*s_a_21rhoa*t165 - t345*t926
2200 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2201 exc_rhoa_rhoa = scale_x*(-t4*t6/t555*gx_a/0.6e1_dp &
2202 + e_lsda_x_arhoa*(u_x_a1rhoa*t18 + u_x_a*u_x_a1rhoa*c_x_2) &
2203 + e_lsda_x_arhoa*gx_arhoa + e_lsda_x_a*(u_x_arhoarhoa*t18 + &
2204 0.2e1_dp*u_x_arhoa*u_x_a1rhoa*c_x_2 + u_x_a*u_x_arhoarhoa* &
2205 c_x_2)) + scale_c*(((e_c_u_0rhoarhoa + (0.2e1_dp*t260* &
2206 rsrhoarhoa*t92 - 0.2e1_dp*t719*t721 + 0.2e1_dp*t726*t727* &
2207 t278 - t266*(-t731*t633/0.4e1_dp + t267*rsrhoarhoa/ &
2208 0.2e1_dp + beta_2_3*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t737*t633 &
2209 + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhoa + t86*t742*t633* &
2210 t647 + t86*t84*rsrhoarhoa*t232 - t86*t84*t633*t647)* &
2211 t278 - t757*t727*t759*t80/0.2e1_dp)*f*t110 + alpha_crhoa &
2212 *f1rhoa*t110 - 0.4e1_dp*t285*t291 + alpha_c1rhoa*frhoa* &
2213 t110 + alpha_c*frhoarhoa*t110 - 0.4e1_dp*t287*t291 - &
2214 0.4e1_dp*t790*t291 - 0.4e1_dp*t793*t291 - 0.12e2_dp*t105* &
2215 t796*t766 + t830)*rho + epsilon_c_unifrhoa + &
2216 epsilon_c_unif1rhoa - e_lsda_c_arhoarhoa)*gc_ab + e_lsda_c_abrhoa &
2217 *(u_c_ab1rhoa*t170 + u_c_ab*u_c_ab1rhoa*c_cab_2) + ( &
2218 epsilon_c_unif1rhoa*rho + epsilon_c_unif - e_lsda_c_a1rhoa)* &
2219 gc_abrhoa + e_lsda_c_ab*(u_c_abrhoarhoa*t170 + 0.2e1_dp* &
2220 u_c_abrhoa*u_c_ab1rhoa*c_cab_2 + u_c_ab*u_c_abrhoarhoa* &
2221 c_cab_2) + e_lsda_c_arhoarhoa*gc_a + e_lsda_c_arhoa*(u_c_a1rhoa &
2222 *t173 + u_c_a*u_c_a1rhoa*c_css_2) + e_lsda_c_a1rhoa*gc_arhoa &
2223 + e_lsda_c_a*(u_c_arhoarhoa*t173 + 0.2e1_dp*u_c_arhoa* &
2224 u_c_a1rhoa*c_css_2 + u_c_a*u_c_arhoarhoa*c_css_2))
2225 e_r_r(ii) = e_r_r(ii) + 0.5_dp*0.5_dp*exc_rhoa_rhoa
2226 END IF
2227
2228 chirhoarhob = 0.2e1_dp*t601
2229 rsrhoarhob = rsrhoarhoa
2230 t974 = t221*t396*t236
2231 t976 = alpha_1_1*rsrhob
2232 t981 = rsrhoa*rsrhob
2233 t993 = rsrhob*t647*rsrhoa
2234 e_c_u_0rhoarhob = -0.2e1_dp*t216*rsrhoarhob*t56 + t619* &
2235 t974 + t976*t621 - 0.2e1_dp*t626*t237*t396 + t222*(-t632* &
2236 t981/0.4e1_dp + t224*rsrhoarhob/0.2e1_dp + beta_2_1* &
2237 rsrhoarhob + 0.3e1_dp/0.4e1_dp*t639*t981 + 0.3e1_dp/0.2e1_dp &
2238 *t228*rsrhoarhob + t50*t644*t993 + t50*t48*rsrhoarhob* &
2239 t232 - t50*t48*t993)*t236 + t661*t235*t663*t42*t396/ &
2240 0.2e1_dp
2241 t1012 = t244*t410*t257
2242 t1014 = alpha_1_2*rsrhob
2243 t1047 = t265*t424*t278
2244 t1049 = alpha_1_3*rsrhob
2245 frhoarhob = (0.4e1_dp/0.9e1_dp*t765*chirhoa*chirhob + &
2246 0.4e1_dp/0.3e1_dp*t99*chirhoarhob + 0.4e1_dp/0.9e1_dp*t772 &
2247 *chirhoa*chirhob - 0.4e1_dp/0.3e1_dp*t102*chirhoarhob)* &
2248 t97
2249 t1107 = t107*chirhoa*chirhob
2250 t1136 = -0.4e1_dp*t105*t290*chirhoarhob + (-0.2e1_dp*t239 &
2251 *rsrhoarhob*t74 + t671*t1012 + t1014*t673 - 0.2e1_dp*t678* &
2252 t258*t410 + t245*(-t683*t981/0.4e1_dp + t246*rsrhoarhob/ &
2253 0.2e1_dp + beta_2_2*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t689* &
2254 t981 + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhob + t68*t694*t993 + &
2255 t68*t66*rsrhoarhob*t232 - t68*t66*t993)*t257 + t709* &
2256 t256*t711*t62*t410/0.2e1_dp - e_c_u_0rhoarhob)*f*t108 + &
2257 t294*frhob*t108 + 0.4e1_dp*t295*t443 + t438*frhoa*t108 + &
2258 t112*frhoarhob*t108 + 0.4e1_dp*t297*t443 + 0.4e1_dp*t439 &
2259 *t299 + 0.4e1_dp*t441*t299 + 0.12e2_dp*t113*t1107 + &
2260 0.4e1_dp*t113*t289*chirhoarhob
2261 u_c_abrhoarhob = -0.2e1_dp*t906*t480 + 0.2e1_dp*t911*t914 &
2262 *s_avg_2rhob
2263
2264 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2265 exc_rhoa_rhob = scale_c*(((e_c_u_0rhoarhob + (0.2e1_dp*t260* &
2266 rsrhoarhob*t92 - t719*t1047 - t1049*t721 + 0.2e1_dp*t726* &
2267 t279*t424 - t266*(-t731*t981/0.4e1_dp + t267*rsrhoarhob/ &
2268 0.2e1_dp + beta_2_3*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t737*t981 &
2269 + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhob + t86*t742*t993 + t86 &
2270 *t84*rsrhoarhob*t232 - t86*t84*t993)*t278 - t757*t277 &
2271 *t759*t80*t424/0.2e1_dp)*f*t110 + alpha_crhoa*frhob* &
2272 t110 - 0.4e1_dp*t285*t435 + alpha_crhob*frhoa*t110 + alpha_c &
2273 *frhoarhob*t110 - 0.4e1_dp*t287*t435 - 0.4e1_dp*t431* &
2274 t291 - 0.4e1_dp*t433*t291 - 0.12e2_dp*t105*t106*t1107 + &
2275 t1136)*rho + epsilon_c_unifrhoa + epsilon_c_unifrhob)*gc_ab + &
2276 e_lsda_c_abrhoa*gc_abrhob + e_lsda_c_abrhob*gc_abrhoa + &
2277 e_lsda_c_ab*(u_c_abrhoarhob*t170 + 0.2e1_dp*u_c_abrhoa* &
2278 u_c_abrhob*c_cab_2 + u_c_ab*u_c_abrhoarhob*c_cab_2))
2279 e_r_r(ii) = e_r_r(ii) + 0.5_dp*exc_rhoa_rhob
2280 END IF
2281
2282 t1152 = t20**2
2283 t1157 = t365*my_rhob
2284 s_brhobrhob = 0.28e2_dp/0.9e1_dp*my_norm_drhob/t20/t1157
2285 t1161 = s_brhob**2
2286 t1165 = t194*s_b_2
2287 t1172 = s_b_2**2
2288 t1173 = t575*t1172
2289 t1175 = 0.1e1_dp/t375/t28
2290 u_x_brhobrhob = 0.2e1_dp*gamma_x*t1161*t29 - 0.10e2_dp* &
2291 t1165*t376*t1161 + 0.2e1_dp*t370*t29*s_brhobrhob + &
2292 0.8e1_dp*t1173*t1175*t1161 - 0.2e1_dp*t374*t376* &
2293 s_brhobrhob
2294 u_x_b1rhob = u_x_brhob
2295 chirhobrhob = 0.2e1_dp*t208 + 0.2e1_dp*t601
2296 rsrhobrhob = rsrhoarhob
2297 t1201 = t396**2
2298 t1205 = rsrhob**2
2299 e_c_u_0rhobrhob = -0.2e1_dp*t216*rsrhobrhob*t56 + 0.2e1_dp* &
2300 t976*t974 - 0.2e1_dp*t626*t1201*t236 + t222*(-t632* &
2301 t1205/0.4e1_dp + t224*rsrhobrhob/0.2e1_dp + beta_2_1* &
2302 rsrhobrhob + 0.3e1_dp/0.4e1_dp*t639*t1205 + 0.3e1_dp/ &
2303 0.2e1_dp*t228*rsrhobrhob + t50*t644*t1205*t647 + t50*t48 &
2304 *rsrhobrhob*t232 - t50*t48*t1205*t647)*t236 + t661* &
2305 t1201*t663*t42/0.2e1_dp
2306 e_c_u_01rhob = e_c_u_0rhob
2307 t1236 = t410**2
2308 t1270 = t424**2
2309 alpha_c1rhob = alpha_crhob
2310 t1299 = chirhob**2
2311 frhobrhob = (0.4e1_dp/0.9e1_dp*t765*t1299 + 0.4e1_dp/ &
2312 0.3e1_dp*t99*chirhobrhob + 0.4e1_dp/0.9e1_dp*t772*t1299 - &
2313 0.4e1_dp/0.3e1_dp*t102*chirhobrhob)*t97
2314 f1rhob = frhob
2315 t1321 = alpha_c1rhob*f
2316 t1324 = alpha_c*f1rhob
2317 t1341 = e_c_u_1rhob - e_c_u_01rhob
2318 t1348 = t1341*f
2319 t1351 = t112*f1rhob
2320 t1360 = -0.4e1_dp*t105*t290*chirhobrhob + (-0.2e1_dp*t239 &
2321 *rsrhobrhob*t74 + 0.2e1_dp*t1014*t1012 - 0.2e1_dp*t678* &
2322 t1236*t257 + t245*(-t683*t1205/0.4e1_dp + t246*rsrhobrhob &
2323 /0.2e1_dp + beta_2_2*rsrhobrhob + 0.3e1_dp/0.4e1_dp*t689* &
2324 t1205 + 0.3e1_dp/0.2e1_dp*t250*rsrhobrhob + t68*t694*t1205 &
2325 *t647 + t68*t66*rsrhobrhob*t232 - t68*t66*t1205*t647) &
2326 *t257 + t709*t1236*t711*t62/0.2e1_dp - e_c_u_0rhobrhob)*f &
2327 *t108 + t438*f1rhob*t108 + 0.4e1_dp*t439*t443 + t1341* &
2328 frhob*t108 + t112*frhobrhob*t108 + 0.4e1_dp*t441*t443 + &
2329 0.4e1_dp*t1348*t443 + 0.4e1_dp*t1351*t443 + 0.12e2_dp*t113 &
2330 *t107*t1299 + 0.4e1_dp*t113*t289*chirhobrhob
2331 epsilon_c_unif1rhob = e_c_u_01rhob + t1321*t110 + t1324*t110 - &
2332 t437 + t1348*t108 + t1351*t108 + t445
2333 t1368 = t365**2
2334 rs_brhobrhob = -t4/t446/t138*t606/t1368/0.18e2_dp &
2335 + t4*t448/t1157/0.6e1_dp
2336 t1388 = t471**2
2337 t1394 = rs_brhob**2
2338 t1406 = rs_b**2
2339 t1407 = 0.1e1_dp/t1406
2340 t1419 = t456**2
2341 t1422 = t155**2
2342 epsilon_c_unif_b1rhob = epsilon_c_unif_brhob
2343 s_b_2rhobrhob = 0.2e1_dp*t1161 + 0.2e1_dp*s_b*s_brhobrhob
2344 s_b_21rhob = s_b_2rhob
2345 s_avg_2rhobrhob = s_b_2rhobrhob/0.2e1_dp
2346 s_avg_21rhob = s_b_21rhob/0.2e1_dp
2347 e_lsda_c_brhobrhob = (-0.2e1_dp*t239*rs_brhobrhob*t156 + &
2348 0.2e1_dp*alpha_1_2*rs_brhob*t457*t471*t472 - 0.2e1_dp* &
2349 t142/t456/t151*t1388*t472 + t458*(-beta_1_2/t147*t1394 &
2350 /0.4e1_dp + t460*rs_brhobrhob/0.2e1_dp + beta_2_2* &
2351 rs_brhobrhob + 0.3e1_dp/0.4e1_dp*beta_3_2*t459*t1394 + &
2352 0.3e1_dp/0.2e1_dp*t464*rs_brhobrhob + t150*t694*t1394* &
2353 t1407 + t150*t66*rs_brhobrhob*t468 - t150*t66*t1394* &
2354 t1407)*t472 + t142/t1419*t1388/t1422*t62/0.2e1_dp)* &
2355 my_rhob + epsilon_c_unif_brhob + epsilon_c_unif_b1rhob
2356 e_lsda_c_b1rhob = epsilon_c_unif_b1rhob*my_rhob + epsilon_c_unif_b
2357 t1436 = t336*s_avg_2rhob
2358 t1437 = t339*s_avg_21rhob
2359 t1440 = t913*s_avg_2rhob
2360 u_c_abrhobrhob = gamma_c_ab*s_avg_2rhobrhob*t162 - 0.2e1_dp* &
2361 t1436*t1437 + 0.2e1_dp*t911*t1440*s_avg_21rhob - t337*t339 &
2362 *s_avg_2rhobrhob
2363 u_c_ab1rhob = gamma_c_ab*s_avg_21rhob*t162 - t337*t1437
2364 t1451 = t344*s_b_2rhob
2365 t1452 = t486*s_b_21rhob
2366 t1455 = t929*s_b_2
2367 t1457 = 0.1e1_dp/t485/t167
2368 t1458 = t1457*s_b_2rhob
2369 u_c_brhobrhob = gamma_c_ss*s_b_2rhobrhob*t168 - 0.2e1_dp* &
2370 t1451*t1452 + 0.2e1_dp*t1455*t1458*s_b_21rhob - t484*t486 &
2371 *s_b_2rhobrhob
2372 u_c_b1rhob = gamma_c_ss*s_b_21rhob*t168 - t484*t1452
2373
2374 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2375 exc_rhob_rhob = scale_x*(-t4*t6/t1152*gx_b/ &
2376 0.6e1_dp + e_lsda_x_brhob*(u_x_b1rhob*t31 + u_x_b*u_x_b1rhob* &
2377 c_x_2) + e_lsda_x_brhob*gx_brhob + e_lsda_x_b*(u_x_brhobrhob* &
2378 t31 + 0.2e1_dp*u_x_brhob*u_x_b1rhob*c_x_2 + u_x_b* &
2379 u_x_brhobrhob*c_x_2)) + scale_c*(((e_c_u_0rhobrhob + (0.2e1_dp* &
2380 t260*rsrhobrhob*t92 - 0.2e1_dp*t1049*t1047 + 0.2e1_dp* &
2381 t726*t1270*t278 - t266*(-t731*t1205/0.4e1_dp + t267* &
2382 rsrhobrhob/0.2e1_dp + beta_2_3*rsrhobrhob + 0.3e1_dp/0.4e1_dp &
2383 *t737*t1205 + 0.3e1_dp/0.2e1_dp*t271*rsrhobrhob + t86* &
2384 t742*t1205*t647 + t86*t84*rsrhobrhob*t232 - t86*t84* &
2385 t1205*t647)*t278 - t757*t1270*t759*t80/0.2e1_dp)*f* &
2386 t110 + alpha_crhob*f1rhob*t110 - 0.4e1_dp*t431*t435 + &
2387 alpha_c1rhob*frhob*t110 + alpha_c*frhobrhob*t110 - 0.4e1_dp &
2388 *t433*t435 - 0.4e1_dp*t1321*t435 - 0.4e1_dp*t1324*t435 - &
2389 0.12e2_dp*t105*t796*t1299 + t1360)*rho + epsilon_c_unifrhob &
2390 + epsilon_c_unif1rhob - e_lsda_c_brhobrhob)*gc_ab + &
2391 e_lsda_c_abrhob*(u_c_ab1rhob*t170 + u_c_ab*u_c_ab1rhob* &
2392 c_cab_2) + (epsilon_c_unif1rhob*rho + epsilon_c_unif - &
2393 e_lsda_c_b1rhob)*gc_abrhob + e_lsda_c_ab*(u_c_abrhobrhob*t170 &
2394 + 0.2e1_dp*u_c_abrhob*u_c_ab1rhob*c_cab_2 + u_c_ab* &
2395 u_c_abrhobrhob*c_cab_2) + e_lsda_c_brhobrhob*gc_b + &
2396 e_lsda_c_brhob*(u_c_b1rhob*t176 + u_c_b*u_c_b1rhob*c_css_2) &
2397 + e_lsda_c_b1rhob*gc_brhob + e_lsda_c_b*(u_c_brhobrhob*t176 + &
2398 0.2e1_dp*u_c_brhob*u_c_b1rhob*c_css_2 + u_c_b*u_c_brhobrhob &
2399 *c_css_2))
2400 e_r_r(ii) = e_r_r(ii) + 0.5_dp*0.5_dp*exc_rhob_rhob
2401 END IF
2402
2403 s_arhoanorm_drhoa = -0.4e1_dp/0.3e1_dp*t188
2404 u_x_arhoanorm_drhoa = 0.2e1_dp*gamma_x*s_anorm_drhoa*t192 - &
2405 0.10e2_dp*t568*t199*s_anorm_drhoa + 0.2e1_dp*t191*t16* &
2406 s_arhoanorm_drhoa + 0.8e1_dp*t577*t579*s_arhoa*s_anorm_drhoa &
2407 - 0.2e1_dp*t196*t198*s_arhoanorm_drhoa
2408 s_a_2rhoanorm_drhoa = 0.2e1_dp*s_anorm_drhoa*s_arhoa + &
2409 0.2e1_dp*s_a*s_arhoanorm_drhoa
2410 s_avg_2rhoanorm_drhoa = s_a_2rhoanorm_drhoa/0.2e1_dp
2411 u_c_abrhoanorm_drhoa = gamma_c_ab*s_avg_2rhoanorm_drhoa*t162 - &
2412 0.2e1_dp*t906*t512 + 0.2e1_dp*t911*t914*s_avg_2norm_drhoa &
2413 - t337*t339*s_avg_2rhoanorm_drhoa
2414 u_c_arhoanorm_drhoa = gamma_c_ss*s_a_2rhoanorm_drhoa*t165 - &
2415 0.2e1_dp*t925*t516 + 0.2e1_dp*t930*t933*s_a_2norm_drhoa - &
2416 t345*t347*s_a_2rhoanorm_drhoa
2417
2418 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2419 exc_rhoa_norm_drhoa = scale_x*(e_lsda_x_arhoa*gx_anorm_drhoa + &
2420 e_lsda_x_a*(u_x_arhoanorm_drhoa*t18 + 0.2e1_dp*u_x_arhoa* &
2421 u_x_anorm_drhoa*c_x_2 + u_x_a*u_x_arhoanorm_drhoa*c_x_2)) + &
2422 scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhoa + e_lsda_c_ab*( &
2423 u_c_abrhoanorm_drhoa*t170 + 0.2e1_dp*u_c_abrhoa* &
2424 u_c_abnorm_drhoa*c_cab_2 + u_c_ab*u_c_abrhoanorm_drhoa*c_cab_2 &
2425 ) + e_lsda_c_arhoa*gc_anorm_drhoa + e_lsda_c_a*( &
2426 u_c_arhoanorm_drhoa*t173 + 0.2e1_dp*u_c_arhoa*u_c_anorm_drhoa &
2427 *c_css_2 + u_c_a*u_c_arhoanorm_drhoa*c_css_2))
2428 e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhoa_norm_drhoa
2429 END IF
2430
2431 u_c_abrhobnorm_drhoa = -0.2e1_dp*t1436*t512 + 0.2e1_dp*t911 &
2432 *t1440*s_avg_2norm_drhoa
2433
2434 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2435 exc_rhob_norm_drhoa = scale_c*(e_lsda_c_abrhob*gc_abnorm_drhoa &
2436 + e_lsda_c_ab*(u_c_abrhobnorm_drhoa*t170 + 0.2e1_dp* &
2437 u_c_abrhob*u_c_abnorm_drhoa*c_cab_2 + u_c_ab* &
2438 u_c_abrhobnorm_drhoa*c_cab_2))
2439 e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhob_norm_drhoa
2440 END IF
2441
2442 t1571 = s_anorm_drhoa**2
2443 u_x_anorm_drhoanorm_drhoa = 0.2e1_dp*gamma_x*t1571*t16 - &
2444 0.10e2_dp*t568*t198*t1571 + 0.8e1_dp*t577*t579*t1571
2445 s_a_2norm_drhoanorm_drhoa = 0.2e1_dp*t1571
2446 s_a_21norm_drhoa = s_a_2norm_drhoa
2447 s_avg_2norm_drhoanorm_drhoa = s_a_2norm_drhoanorm_drhoa/0.2e1_dp
2448 s_avg_21norm_drhoa = s_a_21norm_drhoa/0.2e1_dp
2449 t1589 = t336*s_avg_2norm_drhoa
2450 t1590 = t339*s_avg_21norm_drhoa
2451 t1593 = t913*s_avg_2norm_drhoa
2452 u_c_abnorm_drhoanorm_drhoa = gamma_c_ab* &
2453 s_avg_2norm_drhoanorm_drhoa*t162 - 0.2e1_dp*t1589*t1590 + &
2454 0.2e1_dp*t911*t1593*s_avg_21norm_drhoa - t337*t339* &
2455 s_avg_2norm_drhoanorm_drhoa
2456 t1605 = t347*s_a_21norm_drhoa
2457 u_c_anorm_drhoanorm_drhoa = gamma_c_ss*s_a_2norm_drhoanorm_drhoa &
2458 *t165 - 0.2e1_dp*t344*s_a_2norm_drhoa*t1605 + 0.2e1_dp* &
2459 t930*t932*s_a_2norm_drhoa*s_a_21norm_drhoa - t345*t347* &
2460 s_a_2norm_drhoanorm_drhoa
2461
2462 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2463 exc_norm_drhoa_norm_drhoa = scale_x*e_lsda_x_a*( &
2464 u_x_anorm_drhoanorm_drhoa*t18 + 0.2e1_dp*u_x_anorm_drhoa**2* &
2465 c_x_2 + u_x_a*u_x_anorm_drhoanorm_drhoa*c_x_2) + scale_c*( &
2466 e_lsda_c_ab*(u_c_abnorm_drhoanorm_drhoa*t170 + 0.2e1_dp* &
2467 u_c_abnorm_drhoa*(gamma_c_ab*s_avg_21norm_drhoa*t162 - t337* &
2468 t1590)*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhoa*c_cab_2) + &
2469 e_lsda_c_a*(u_c_anorm_drhoanorm_drhoa*t173 + 0.2e1_dp* &
2470 u_c_anorm_drhoa*(gamma_c_ss*s_a_21norm_drhoa*t165 - t345* &
2471 t1605)*c_css_2 + u_c_a*u_c_anorm_drhoanorm_drhoa*c_css_2))
2472 e_ndr_ndr(ii) = e_ndr_ndr(ii) + 0.5_dp*0.5_dp*exc_norm_drhoa_norm_drhoa
2473 END IF
2474
2475 u_c_abrhoanorm_drhob = -0.2e1_dp*t906*t539 + 0.2e1_dp*t911* &
2476 t914*s_avg_2norm_drhob
2477
2478 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2479 exc_rhoa_norm_drhob = scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhob &
2480 + e_lsda_c_ab*(u_c_abrhoanorm_drhob*t170 + 0.2e1_dp* &
2481 u_c_abrhoa*u_c_abnorm_drhob*c_cab_2 + u_c_ab* &
2482 u_c_abrhoanorm_drhob*c_cab_2))
2483 e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhoa_norm_drhob
2484 END IF
2485
2486 s_brhobnorm_drhob = -0.4e1_dp/0.3e1_dp*t367
2487 u_x_brhobnorm_drhob = 0.2e1_dp*gamma_x*s_bnorm_drhob*t371 - &
2488 0.10e2_dp*t1165*t377*s_bnorm_drhob + 0.2e1_dp*t370*t29* &
2489 s_brhobnorm_drhob + 0.8e1_dp*t1173*t1175*s_brhob* &
2490 s_bnorm_drhob - 0.2e1_dp*t374*t376*s_brhobnorm_drhob
2491 s_b_2rhobnorm_drhob = 0.2e1_dp*s_bnorm_drhob*s_brhob + &
2492 0.2e1_dp*s_b*s_brhobnorm_drhob
2493 s_avg_2rhobnorm_drhob = s_b_2rhobnorm_drhob/0.2e1_dp
2494 u_c_abrhobnorm_drhob = gamma_c_ab*s_avg_2rhobnorm_drhob*t162 - &
2495 0.2e1_dp*t1436*t539 + 0.2e1_dp*t911*t1440* &
2496 s_avg_2norm_drhob - t337*t339*s_avg_2rhobnorm_drhob
2497 u_c_brhobnorm_drhob = gamma_c_ss*s_b_2rhobnorm_drhob*t168 - &
2498 0.2e1_dp*t1451*t543 + 0.2e1_dp*t1455*t1458*s_b_2norm_drhob &
2499 - t484*t486*s_b_2rhobnorm_drhob
2500
2501 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2502 exc_rhob_norm_drhob = scale_x*(e_lsda_x_brhob*gx_bnorm_drhob + &
2503 e_lsda_x_b*(u_x_brhobnorm_drhob*t31 + 0.2e1_dp*u_x_brhob* &
2504 u_x_bnorm_drhob*c_x_2 + u_x_b*u_x_brhobnorm_drhob*c_x_2)) + &
2505 scale_c*(e_lsda_c_abrhob*gc_abnorm_drhob + e_lsda_c_ab*( &
2506 u_c_abrhobnorm_drhob*t170 + 0.2e1_dp*u_c_abrhob* &
2507 u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abrhobnorm_drhob*c_cab_2 &
2508 ) + e_lsda_c_brhob*gc_bnorm_drhob + e_lsda_c_b*( &
2509 u_c_brhobnorm_drhob*t176 + 0.2e1_dp*u_c_brhob*u_c_bnorm_drhob &
2510 *c_css_2 + u_c_b*u_c_brhobnorm_drhob*c_css_2))
2511 e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhob_norm_drhob
2512 END IF
2513
2514 u_c_abnorm_drhoanorm_drhob = -0.2e1_dp*t1589*t539 + 0.2e1_dp* &
2515 t911*t1593*s_avg_2norm_drhob
2516
2517 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2518 exc_norm_drhoa_norm_drhob = scale_c*e_lsda_c_ab*( &
2519 u_c_abnorm_drhoanorm_drhob*t170 + 0.2e1_dp*u_c_abnorm_drhoa* &
2520 u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhob* &
2521 c_cab_2)
2522 e_ndr_ndr(ii) = e_ndr_ndr(ii) + 0.5_dp*exc_norm_drhoa_norm_drhob
2523 END IF
2524
2525 t1719 = s_bnorm_drhob**2
2526 u_x_bnorm_drhobnorm_drhob = 0.2e1_dp*gamma_x*t1719*t29 - &
2527 0.10e2_dp*t1165*t376*t1719 + 0.8e1_dp*t1173*t1175*t1719
2528 s_b_2norm_drhobnorm_drhob = 0.2e1_dp*t1719
2529 s_b_21norm_drhob = s_b_2norm_drhob
2530 s_avg_2norm_drhobnorm_drhob = s_b_2norm_drhobnorm_drhob/0.2e1_dp
2531 s_avg_21norm_drhob = s_b_21norm_drhob/0.2e1_dp
2532 t1738 = t339*s_avg_21norm_drhob
2533 u_c_abnorm_drhobnorm_drhob = gamma_c_ab* &
2534 s_avg_2norm_drhobnorm_drhob*t162 - 0.2e1_dp*t336* &
2535 s_avg_2norm_drhob*t1738 + 0.2e1_dp*t911*t913* &
2536 s_avg_2norm_drhob*s_avg_21norm_drhob - t337*t339* &
2537 s_avg_2norm_drhobnorm_drhob
2538 t1753 = t486*s_b_21norm_drhob
2539 u_c_bnorm_drhobnorm_drhob = gamma_c_ss*s_b_2norm_drhobnorm_drhob &
2540 *t168 - 0.2e1_dp*t344*s_b_2norm_drhob*t1753 + 0.2e1_dp* &
2541 t1455*t1457*s_b_2norm_drhob*s_b_21norm_drhob - t484*t486* &
2542 s_b_2norm_drhobnorm_drhob
2543
2544 IF (grad_deriv > 1 .OR. grad_deriv == -2) THEN
2545 exc_norm_drhob_norm_drhob = scale_x*e_lsda_x_b*( &
2546 u_x_bnorm_drhobnorm_drhob*t31 + 0.2e1_dp*u_x_bnorm_drhob**2* &
2547 c_x_2 + u_x_b*u_x_bnorm_drhobnorm_drhob*c_x_2) + scale_c*( &
2548 e_lsda_c_ab*(u_c_abnorm_drhobnorm_drhob*t170 + 0.2e1_dp* &
2549 u_c_abnorm_drhob*(gamma_c_ab*s_avg_21norm_drhob*t162 - t337* &
2550 t1738)*c_cab_2 + u_c_ab*u_c_abnorm_drhobnorm_drhob*c_cab_2) + &
2551 e_lsda_c_b*(u_c_bnorm_drhobnorm_drhob*t176 + 0.2e1_dp* &
2552 u_c_bnorm_drhob*(gamma_c_ss*s_b_21norm_drhob*t168 - t484* &
2553 t1753)*c_css_2 + u_c_b*u_c_bnorm_drhobnorm_drhob*c_css_2))
2554 e_ndr_ndr(ii) = e_ndr_ndr(ii) + 0.5_dp*0.5_dp*exc_norm_drhob_norm_drhob
2555 END IF
2556 END IF ! <1 || >1
2557 END IF ! /=0
2558 END IF ! rho>epsilon_rho
2559 END DO
2560!$OMP END DO
2561 END SELECT
2562 END SUBROUTINE b97_lda_calc
2563
2564END MODULE xc_b97
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::grimme2006
integer, save, public grimme2006
Definition bibliography.F:43
bibliography::becke1997
integer, save, public becke1997
Definition bibliography.F:43
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_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
xc_b97
calculates the b97 correlation functional
Definition xc_b97.F:24
xc_b97::b97_lda_info
subroutine, public b97_lda_info(b97_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_b97.F:187
xc_b97::b97_lda_eval
subroutine, public b97_lda_eval(rho_set, deriv_set, grad_deriv, b97_params)
evaluates the b97 correlation functional for lda
Definition xc_b97.F:252
xc_b97::b97_lsd_info
subroutine, public b97_lsd_info(b97_params, reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_b97.F:219
xc_b97::b97_lsd_eval
subroutine, public b97_lsd_eval(rho_set, deriv_set, grad_deriv, b97_params)
evaluates the b 97 xc functional for lsd
Definition xc_b97.F:364
xc_derivative_desc
Module with functions to handle derivative descriptors. derivative description are strings have the f...
Definition xc_derivative_desc.F:26
xc_derivative_desc::deriv_norm_drho
integer, parameter, public deriv_norm_drho
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_norm_drhoa
integer, parameter, public deriv_norm_drhoa
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rhob
integer, parameter, public deriv_rhob
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rhoa
integer, parameter, public deriv_rhoa
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rho
integer, parameter, public deriv_rho
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_norm_drhob
integer, parameter, public deriv_norm_drhob
Definition xc_derivative_desc.F:35
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_get_derivative
type(xc_derivative_type) function, pointer, public xc_dset_get_derivative(derivative_set, description, allocate_deriv)
returns the requested xc_derivative
Definition xc_derivative_set_types.F:66
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
Definition xc_derivative_types.F:12
xc_derivative_types::xc_derivative_get
subroutine, public xc_derivative_get(deriv, split_desc, order, deriv_data, accept_null_data)
returns various information on the given derivative
Definition xc_derivative_types.F:103
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::xc_b97_mardirossian
integer, parameter, public xc_b97_mardirossian
Definition xc_input_constants.F:92
xc_input_constants::xc_b97_orig
integer, parameter, public xc_b97_orig
Definition xc_input_constants.F:92
xc_input_constants::xc_b97_grimme
integer, parameter, public xc_b97_grimme
Definition xc_input_constants.F:92
xc_input_constants::xc_b97_3c
integer, parameter, public xc_b97_3c
Definition xc_input_constants.F:92
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_get
subroutine, public xc_rho_set_get(rho_set, can_return_null, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, drho_cutoff, tau_cutoff, tau, tau_a, tau_b, local_bounds)
returns the various attributes of rho_set
Definition xc_rho_set_types.F:281
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:49
xc_derivative_types::xc_derivative_type
represent a derivative of a functional
Definition xc_derivative_types.F:32
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78