Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief 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 polarized (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 : ! **************************************************************************************************
24 : MODULE 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 :
68 : CONTAINS
69 :
70 : ! **************************************************************************************************
71 : !> \brief ...
72 : !> \param param ...
73 : !> \param lda ...
74 : !> \param sx ...
75 : !> \param sc ...
76 : !> \param reference ...
77 : !> \param shortform ...
78 : ! **************************************************************************************************
79 667 : 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 :
87 667 : IF (lda) THEN
88 667 : pol = "(unpolarized)"
89 : ELSE
90 0 : pol = "(polarized)"
91 : END IF
92 667 : SELECT CASE (param)
93 : CASE (xc_b97_orig)
94 0 : CALL cite_reference(Becke1997)
95 0 : IF (sx == 1._dp .AND. sc == 1._dp) THEN
96 0 : IF (PRESENT(reference)) THEN
97 : reference = "A.D.Becke, "// &
98 : "J. Chem. Phys, vol. 107, pp. 8554, (1997), needs exact x, "// &
99 0 : pol
100 : END IF
101 0 : IF (PRESENT(shortform)) THEN
102 0 : shortform = "B97, Becke 1997 xc functional, needs exact x "//pol
103 : END IF
104 : ELSE
105 0 : IF (PRESENT(reference)) THEN
106 : WRITE (reference, "(a,a,'sx=',f5.3,'sc=',f5.3,a,a)") &
107 0 : "A.D.Becke, ", &
108 0 : "J. Chem. Phys, vol. 107, pp. 8554, (1997)", &
109 0 : sx, sc, ", needs exact x ", pol
110 : END IF
111 0 : IF (PRESENT(shortform)) THEN
112 : WRITE (shortform, "(a,a,'sx=',f5.3,'sc=',f5.3)") &
113 0 : "B97, Becke 1997 xc functional (unpolarized)", pol, sx, sc
114 : END IF
115 : END IF
116 : CASE (xc_b97_grimme)
117 579 : CALL cite_reference(Becke1997)
118 579 : CALL cite_reference(Grimme2006)
119 579 : IF (sx == 1._dp .AND. sc == 1._dp) THEN
120 0 : IF (PRESENT(reference)) THEN
121 : reference = "B97-D, Grimme xc functional,"// &
122 : " J Comput Chem 27: 1787-1799 (2006),"// &
123 0 : " needs C6 dispersion "//pol
124 : END IF
125 0 : IF (PRESENT(shortform)) THEN
126 0 : shortform = "B97-D, Grimme xc functional "//pol
127 : END IF
128 : ELSE
129 579 : IF (PRESENT(reference)) THEN
130 : WRITE (reference, "(a,a,3x,' sx=',f6.3,' sc=',f6.3,1x,a)") &
131 4 : "B97-D, Grimme xc functional,", &
132 4 : " J Comput Chem 27: 1787-1799 (2006) ", &
133 8 : sx, sc, pol
134 : END IF
135 579 : IF (PRESENT(shortform)) THEN
136 : WRITE (shortform, "(a,a,3x,' sx=',f6.3,' sc=',f6.3,' (LDA)')") &
137 4 : "B97-D, Grimme xc functional ", pol, sx, sc
138 : END IF
139 : END IF
140 : CASE (xc_b97_mardirossian)
141 0 : CALL cite_reference(Becke1997)
142 : ! CALL cite_reference(Mardirossian2014)
143 0 : IF (sx == 1._dp .AND. sc == 1._dp) THEN
144 0 : IF (PRESENT(reference)) THEN
145 : reference = "wB97X-V, xc functional,"// &
146 : " Mardirossian and Head-Gordon, PCCP DOI: 10.1039/c3cp54374a,"// &
147 0 : " needs HFX exchange and VV10 dispersion (NOT TESTED)"//pol
148 : END IF
149 0 : IF (PRESENT(shortform)) THEN
150 0 : shortform = "wB97X-V, HFX+B97+VV10 functional (NOT TESTED)"//pol
151 : END IF
152 : ELSE
153 0 : CPABORT("Unsupported scaling factors")
154 : END IF
155 : CASE (xc_b97_3c)
156 88 : CALL cite_reference(Becke1997)
157 : ! CALL cite_reference(Mardirossian2014)
158 88 : IF (sx == 1._dp .AND. sc == 1._dp) THEN
159 88 : 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 0 : " with CALCULATE_C9_TERM and SRB correction"//pol
164 : END IF
165 88 : IF (PRESENT(shortform)) THEN
166 0 : shortform = "B97-3c composite method"//pol
167 : END IF
168 : ELSE
169 0 : CPABORT("Unsupported scaling factors")
170 : END IF
171 : CASE default
172 667 : CPABORT("Unsupported parametrization")
173 : END SELECT
174 667 : 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 2001 : 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 :
195 667 : CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
196 667 : CALL section_vals_val_get(b97_params, "scale_x", r_val=sx)
197 667 : CALL section_vals_val_get(b97_params, "scale_c", r_val=sc)
198 :
199 1993 : CALL b97_ref(param, .TRUE., sx, sc, reference, shortform)
200 667 : IF (PRESENT(needs)) THEN
201 663 : needs%rho = .TRUE.
202 663 : needs%norm_drho = .TRUE.
203 : END IF
204 667 : IF (PRESENT(max_deriv)) max_deriv = 2
205 :
206 667 : 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 0 : 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 0 : CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
228 0 : CALL section_vals_val_get(b97_params, "scale_x", r_val=sx)
229 0 : CALL section_vals_val_get(b97_params, "scale_c", r_val=sc)
230 :
231 0 : CALL b97_ref(param, .FALSE., sx, sc, reference, shortform)
232 0 : IF (PRESENT(needs)) THEN
233 0 : needs%rho_spin = .TRUE.
234 0 : needs%norm_drho_spin = .TRUE.
235 : END IF
236 0 : IF (PRESENT(max_deriv)) max_deriv = 2
237 :
238 0 : 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 maximum degree of the derivative that should be evaluated
246 : !> \param b97_params ...
247 : !> \author fawzi
248 : ! **************************************************************************************************
249 3215 : SUBROUTINE b97_lda_eval(rho_set, deriv_set, grad_deriv, b97_params)
250 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
251 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
252 : INTEGER, INTENT(in) :: grad_deriv
253 : TYPE(section_vals_type), POINTER :: b97_params
254 :
255 : CHARACTER(len=*), PARAMETER :: routineN = 'b97_lda_eval'
256 :
257 : INTEGER :: handle, npoints, param
258 : INTEGER, DIMENSION(2, 3) :: bo
259 : REAL(kind=dp) :: epsilon_norm_drho, epsilon_rho, scale_c, &
260 : scale_x
261 643 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrho, &
262 643 : e_ndrho_ndrho, e_ndrho_ndrho_ndrho, e_ndrho_ndrho_rho, e_ndrho_rho, e_ndrho_rho_rho, &
263 643 : e_rho, e_rho_rho, e_rho_rho_rho, norm_drho, rho
264 : TYPE(xc_derivative_type), POINTER :: deriv
265 :
266 643 : CALL timeset(routineN, handle)
267 :
268 : CALL xc_rho_set_get(rho_set, rho=rho, &
269 : norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, &
270 643 : drho_cutoff=epsilon_norm_drho)
271 643 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
272 :
273 643 : dummy => rho
274 :
275 643 : e_0 => dummy
276 643 : e_rho => dummy
277 643 : e_ndrho => dummy
278 643 : e_rho_rho => dummy
279 643 : e_ndrho_rho => dummy
280 643 : e_ndrho_ndrho => dummy
281 643 : e_rho_rho_rho => dummy
282 643 : e_ndrho_rho_rho => dummy
283 643 : e_ndrho_ndrho_rho => dummy
284 643 : e_ndrho_ndrho_ndrho => dummy
285 :
286 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
287 643 : allocate_deriv=.TRUE.)
288 643 : CALL xc_derivative_get(deriv, deriv_data=e_0)
289 643 : IF (grad_deriv >= 1) THEN
290 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
291 643 : allocate_deriv=.TRUE.)
292 643 : CALL xc_derivative_get(deriv, deriv_data=e_rho)
293 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
294 643 : allocate_deriv=.TRUE.)
295 643 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
296 : END IF
297 643 : IF (grad_deriv >= 2) THEN
298 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
299 0 : allocate_deriv=.TRUE.)
300 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
301 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho, deriv_rho], &
302 0 : allocate_deriv=.TRUE.)
303 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho)
304 : deriv => xc_dset_get_derivative(deriv_set, &
305 0 : [deriv_norm_drho, deriv_norm_drho], allocate_deriv=.TRUE.)
306 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho)
307 : END IF
308 643 : IF (grad_deriv >= 3) THEN
309 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
310 0 : allocate_deriv=.TRUE.)
311 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
312 : deriv => xc_dset_get_derivative(deriv_set, &
313 0 : [deriv_norm_drho, deriv_rho, deriv_rho], allocate_deriv=.TRUE.)
314 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho_rho)
315 : deriv => xc_dset_get_derivative(deriv_set, &
316 0 : [deriv_norm_drho, deriv_norm_drho, deriv_rho], allocate_deriv=.TRUE.)
317 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_rho)
318 : deriv => xc_dset_get_derivative(deriv_set, &
319 0 : [deriv_norm_drho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.TRUE.)
320 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho)
321 : END IF
322 643 : IF (grad_deriv > 3) THEN
323 0 : CPABORT("derivatives bigger than 3 not implemented")
324 : END IF
325 :
326 643 : CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
327 643 : CALL section_vals_val_get(b97_params, "scale_c", r_val=scale_c)
328 643 : CALL section_vals_val_get(b97_params, "scale_x", r_val=scale_x)
329 :
330 : !$OMP PARALLEL DEFAULT(NONE) &
331 : !$OMP SHARED(rho, norm_drho, e_0, e_rho, e_ndrho, e_rho_rho) &
332 : !$OMP SHARED(e_ndrho_rho, e_ndrho_ndrho) &
333 : !$OMP SHARED(grad_deriv, npoints, epsilon_rho) &
334 643 : !$OMP SHARED(epsilon_norm_drho, param, scale_c, scale_x)
335 :
336 : CALL b97_lda_calc(rho_tot=rho, norm_drho=norm_drho, &
337 : e_0=e_0, e_r=e_rho, e_ndr=e_ndrho, e_r_r=e_rho_rho, &
338 : e_r_ndr=e_ndrho_rho, e_ndr_ndr=e_ndrho_ndrho, &
339 : ! e_rho_rho_rho=e_rho_rho_rho, e_ndrho_rho_rho=e_ndrho_rho_rho,&
340 : ! e_ndrho_ndrho_rho=e_ndrho_ndrho_rho,e_ndrho_ndrho_ndrho=e_ndrho_ndrho_ndrho,&
341 : grad_deriv=grad_deriv, &
342 : npoints=npoints, epsilon_rho=epsilon_rho, &
343 : param=param, scale_c_in=scale_c, scale_x_in=scale_x)
344 :
345 : !$OMP END PARALLEL
346 :
347 643 : NULLIFY (dummy)
348 643 : CALL timestop(handle)
349 643 : END SUBROUTINE b97_lda_eval
350 :
351 : ! **************************************************************************************************
352 : !> \brief evaluates the b 97 xc functional for lsd
353 : !> \param rho_set ...
354 : !> \param deriv_set ...
355 : !> \param grad_deriv ...
356 : !> \param b97_params ...
357 : !> \author fawzi
358 : ! **************************************************************************************************
359 0 : SUBROUTINE b97_lsd_eval(rho_set, deriv_set, grad_deriv, b97_params)
360 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
361 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
362 : INTEGER, INTENT(in) :: grad_deriv
363 : TYPE(section_vals_type), POINTER :: b97_params
364 :
365 : CHARACTER(len=*), PARAMETER :: routineN = 'b97_lsd_eval'
366 :
367 : INTEGER :: handle, npoints, param
368 : INTEGER, DIMENSION(2, 3) :: bo
369 : REAL(kind=dp) :: epsilon_rho, scale_c, scale_x
370 0 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndra, e_ndra_ndra, &
371 0 : e_ndra_ndrb, e_ndra_ra, e_ndra_rb, e_ndrb, e_ndrb_ndrb, e_ndrb_ra, e_ndrb_rb, e_ra, &
372 0 : e_ra_ra, e_ra_rb, e_rb, e_rb_rb, norm_drhoa, norm_drhob, rhoa, rhob
373 : TYPE(xc_derivative_type), POINTER :: deriv
374 :
375 0 : CALL timeset(routineN, handle)
376 0 : NULLIFY (deriv)
377 :
378 : CALL xc_rho_set_get(rho_set, &
379 : rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
380 : norm_drhob=norm_drhob, &
381 : rho_cutoff=epsilon_rho, &
382 0 : local_bounds=bo)
383 0 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
384 :
385 0 : dummy => rhoa
386 0 : e_0 => dummy
387 0 : e_ra => dummy
388 0 : e_rb => dummy
389 0 : e_ndra => dummy
390 0 : e_ndrb => dummy
391 :
392 0 : e_ndra_ra => dummy
393 0 : e_ndra_rb => dummy
394 0 : e_ndrb_rb => dummy
395 0 : e_ndrb_ra => dummy
396 :
397 0 : e_ndra_ndra => dummy
398 0 : e_ndrb_ndrb => dummy
399 0 : e_ndra_ndrb => dummy
400 :
401 0 : e_ra_ra => dummy
402 0 : e_ra_rb => dummy
403 0 : e_rb_rb => dummy
404 :
405 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
406 0 : allocate_deriv=.TRUE.)
407 0 : CALL xc_derivative_get(deriv, deriv_data=e_0)
408 0 : IF (grad_deriv >= 1) THEN
409 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa], &
410 0 : allocate_deriv=.TRUE.)
411 0 : CALL xc_derivative_get(deriv, deriv_data=e_ra)
412 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob], &
413 0 : allocate_deriv=.TRUE.)
414 0 : CALL xc_derivative_get(deriv, deriv_data=e_rb)
415 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa], &
416 0 : allocate_deriv=.TRUE.)
417 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndra)
418 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob], &
419 0 : allocate_deriv=.TRUE.)
420 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrb)
421 : END IF
422 0 : IF (grad_deriv >= 2) THEN
423 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhoa], &
424 0 : allocate_deriv=.TRUE.)
425 0 : CALL xc_derivative_get(deriv, deriv_data=e_ra_ra)
426 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhob], &
427 0 : allocate_deriv=.TRUE.)
428 0 : CALL xc_derivative_get(deriv, deriv_data=e_ra_rb)
429 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob, deriv_rhob], &
430 0 : allocate_deriv=.TRUE.)
431 0 : CALL xc_derivative_get(deriv, deriv_data=e_rb_rb)
432 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa, deriv_rhoa], &
433 0 : allocate_deriv=.TRUE.)
434 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndra_ra)
435 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa, deriv_rhob], &
436 0 : allocate_deriv=.TRUE.)
437 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndra_rb)
438 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob, deriv_rhob], &
439 0 : allocate_deriv=.TRUE.)
440 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrb_rb)
441 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob, deriv_rhoa], &
442 0 : allocate_deriv=.TRUE.)
443 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrb_ra)
444 : deriv => xc_dset_get_derivative(deriv_set, &
445 0 : [deriv_norm_drhoa, deriv_norm_drhoa], allocate_deriv=.TRUE.)
446 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndra_ndra)
447 : deriv => xc_dset_get_derivative(deriv_set, &
448 0 : [deriv_norm_drhoa, deriv_norm_drhob], allocate_deriv=.TRUE.)
449 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndra_ndrb)
450 : deriv => xc_dset_get_derivative(deriv_set, &
451 0 : [deriv_norm_drhob, deriv_norm_drhob], allocate_deriv=.TRUE.)
452 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrb_ndrb)
453 : END IF
454 0 : IF (grad_deriv >= 3) THEN
455 0 : CPABORT("Derivatives higher than 3 not implemented!")
456 : END IF
457 :
458 0 : CALL section_vals_val_get(b97_params, "parametrization", i_val=param)
459 0 : CALL section_vals_val_get(b97_params, "scale_x", r_val=scale_x)
460 0 : CALL section_vals_val_get(b97_params, "scale_c", r_val=scale_c)
461 :
462 : !$OMP PARALLEL DEFAULT (NONE) &
463 : !$OMP SHARED(rhoa, rhob, norm_drhoa, norm_drhob, e_0, e_ra) &
464 : !$OMP SHARED(e_rb, e_ndra, e_ndrb, e_ra_ra, e_ra_rb, e_rb_rb) &
465 : !$OMP SHARED(e_ndra_ra, e_ndrb_ra, e_ndrb_rb, e_ndra_rb) &
466 : !$OMP SHARED(e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb) &
467 : !$OMP SHARED(grad_deriv, npoints, param, scale_c, scale_x) &
468 0 : !$OMP SHARED(epsilon_rho)
469 :
470 : CALL b97_lsd_calc( &
471 : rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
472 : norm_drhob=norm_drhob, e_0=e_0, &
473 : e_ra=e_ra, e_rb=e_rb, &
474 : e_ndra=e_ndra, e_ndrb=e_ndrb, &
475 : e_ra_ra=e_ra_ra, e_ra_rb=e_ra_rb, e_rb_rb=e_rb_rb, &
476 : e_ra_ndra=e_ndra_ra, e_ra_ndrb=e_ndrb_ra, &
477 : e_rb_ndrb=e_ndrb_rb, e_rb_ndra=e_ndra_rb, &
478 : e_ndra_ndra=e_ndra_ndra, e_ndrb_ndrb=e_ndrb_ndrb, &
479 : e_ndra_ndrb=e_ndra_ndrb, &
480 : grad_deriv=grad_deriv, npoints=npoints, &
481 : epsilon_rho=epsilon_rho, &
482 : param=param, scale_c_in=scale_c, scale_x_in=scale_x)
483 :
484 : !$OMP END PARALLEL
485 :
486 0 : NULLIFY (dummy)
487 0 : CALL timestop(handle)
488 0 : END SUBROUTINE b97_lsd_eval
489 :
490 : ! **************************************************************************************************
491 : !> \brief ...
492 : !> \param param ...
493 : !> \return ...
494 : ! **************************************************************************************************
495 643 : FUNCTION b97_coeffs(param) RESULT(res)
496 : INTEGER, INTENT(in) :: param
497 : REAL(dp), DIMENSION(10) :: res
498 :
499 643 : SELECT CASE (param)
500 : CASE (xc_b97_orig)
501 0 : res = params_b97_orig
502 : CASE (xc_b97_grimme)
503 6281 : res = params_b97_grimme
504 : CASE (xc_b97_mardirossian)
505 0 : res = params_b97_mardirossian
506 : CASE (xc_b97_3c)
507 792 : res = params_b97_3c
508 : CASE default
509 0 : CPABORT("Unsupported parametrization")
510 643 : res = 0.0_dp
511 : END SELECT
512 643 : END FUNCTION b97_coeffs
513 :
514 : ! **************************************************************************************************
515 : !> \brief low level calculation of the b97 exchange-correlation functional for lsd
516 : !> \param rhoa alpha spin density
517 : !> \param rhob beta spin desnity
518 : !> \param norm_drhoa || grad rhoa ||
519 : !> \param norm_drhob || grad rhoa ||
520 : !> \param e_0 adds to it the local value of the functional
521 : !> \param e_ra derivative of the functional with respect to ra
522 : !> \param e_rb derivative of the functional with respect to rb
523 : !> \param e_ndra derivative of the functional with respect to ndra
524 : !> \param e_ndrb derivative of the functional with respect to ndrb
525 : !> \param e_ra_ndra derivative of the functional with respect to ra_ndra
526 : !> \param e_ra_ndrb derivative of the functional with respect to ra_ndrb
527 : !> \param e_rb_ndra derivative of the functional with respect to rb_ndra
528 : !> \param e_rb_ndrb derivative of the functional with respect to rb_ndrb
529 : !> \param e_ndra_ndra derivative of the functional with respect to ndra_ndra
530 : !> \param e_ndrb_ndrb derivative of the functional with respect to ndrb_ndrb
531 : !> \param e_ndra_ndrb derivative of the functional with respect to ndra_ndrb
532 : !> \param e_ra_ra derivative of the functional with respect to ra_ra
533 : !> \param e_ra_rb derivative of the functional with respect to ra_rb
534 : !> \param e_rb_rb derivative of the functional with respect to rb_rb
535 : !> \param grad_deriv ...
536 : !> \param npoints ...
537 : !> \param epsilon_rho ...
538 : !> \param param ...
539 : !> \param scale_c_in derivative of the functional with respect to c_in
540 : !> \param scale_x_in derivative of the functional with respect to x_in
541 : !> \author fawzi
542 : ! **************************************************************************************************
543 0 : SUBROUTINE b97_lsd_calc(rhoa, rhob, norm_drhoa, norm_drhob, &
544 : e_0, e_ra, e_rb, e_ndra, e_ndrb, &
545 : e_ra_ndra, e_ra_ndrb, e_rb_ndra, e_rb_ndrb, &
546 : e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, &
547 : e_ra_ra, e_ra_rb, e_rb_rb, &
548 : grad_deriv, npoints, epsilon_rho, &
549 : param, scale_c_in, scale_x_in)
550 : REAL(kind=dp), DIMENSION(*), INTENT(in) :: rhoa, rhob, norm_drhoa, norm_drhob
551 : REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_ra, e_rb, e_ndra, e_ndrb, e_ra_ndra, &
552 : e_ra_ndrb, e_rb_ndra, e_rb_ndrb, e_ndra_ndra, e_ndrb_ndrb, e_ndra_ndrb, e_ra_ra, e_ra_rb, &
553 : e_rb_rb
554 : INTEGER, INTENT(in) :: grad_deriv, npoints
555 : REAL(kind=dp), INTENT(in) :: epsilon_rho
556 : INTEGER, INTENT(in) :: param
557 : REAL(kind=dp), INTENT(in) :: scale_c_in, scale_x_in
558 :
559 : INTEGER :: ii
560 : REAL(kind=dp) :: A_1, A_2, A_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, alpha_c1rhoa, &
561 : alpha_c1rhob, alpha_crhoa, alpha_crhob, beta_1_1, beta_1_2, beta_1_3, beta_2_1, beta_2_2, &
562 : 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, &
563 : c_cab_2, c_css_0, c_css_1, c_css_2, c_x_0, c_x_1, c_x_2, chi, chirhoa, chirhoarhoa, &
564 : chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, e_c_u_01rhob, e_c_u_0rhoa, &
565 : e_c_u_0rhoarhoa, e_c_u_0rhoarhob, e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, &
566 : e_lsda_c_a, e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa
567 : REAL(kind=dp) :: e_lsda_c_abrhob, e_lsda_c_arhoa, e_lsda_c_arhoarhoa, e_lsda_c_b, &
568 : e_lsda_c_b1rhob, e_lsda_c_brhob, e_lsda_c_brhobrhob, e_lsda_x_a, e_lsda_x_arhoa, &
569 : e_lsda_x_b, e_lsda_x_brhob, epsilon_c_unif, epsilon_c_unif1rhoa, epsilon_c_unif1rhob, &
570 : epsilon_c_unif_a, epsilon_c_unif_a1rhoa, epsilon_c_unif_arhoa, epsilon_c_unif_b, &
571 : epsilon_c_unif_b1rhob, epsilon_c_unif_brhob, epsilon_c_unifrhoa, epsilon_c_unifrhob, exc, &
572 : exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, exc_norm_drhoa_norm_drhob, exc_norm_drhob, &
573 : exc_norm_drhob_norm_drhob, exc_rhoa, exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob
574 : REAL(kind=dp) :: exc_rhoa_rhoa, exc_rhoa_rhob, exc_rhob, exc_rhob_norm_drhoa, &
575 : exc_rhob_norm_drhob, exc_rhob_rhob, f, f1rhoa, f1rhob, frhoa, frhoarhoa, frhoarhob, &
576 : frhob, frhobrhob, gamma_c_ab, gamma_c_ss, gamma_x, gc_a, gc_ab, gc_abnorm_drhoa, &
577 : gc_abnorm_drhob, gc_abrhoa, gc_abrhob, gc_anorm_drhoa, gc_arhoa, gc_b, gc_bnorm_drhob, &
578 : gc_brhob, gx_a, gx_anorm_drhoa, gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, my_norm_drhoa, &
579 : my_norm_drhob, my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, rs_a, rs_arhoa, rs_arhoarhoa, &
580 : rs_b, rs_brhob, rs_brhobrhob, rsrhoa, rsrhoarhoa, rsrhoarhob, rsrhob, rsrhobrhob, s_a
581 : REAL(kind=dp) :: s_a_2, s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
582 : s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, s_a_2rhoarhoa, s_anorm_drhoa, &
583 : s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, s_avg_2, s_avg_21norm_drhoa, s_avg_21norm_drhob, &
584 : s_avg_21rhoa, s_avg_21rhob, s_avg_2norm_drhoa, s_avg_2norm_drhoanorm_drhoa, &
585 : s_avg_2norm_drhob, s_avg_2norm_drhobnorm_drhob, s_avg_2rhoa, s_avg_2rhoanorm_drhoa, &
586 : s_avg_2rhoarhoa, s_avg_2rhob, s_avg_2rhobnorm_drhob, s_avg_2rhobrhob, s_b, s_b_2, &
587 : s_b_21norm_drhob, s_b_21rhob, s_b_2norm_drhob, s_b_2norm_drhobnorm_drhob, s_b_2rhob, &
588 : s_b_2rhobnorm_drhob
589 : REAL(kind=dp) :: s_b_2rhobrhob, s_bnorm_drhob, s_brhob, s_brhobnorm_drhob, s_brhobrhob, &
590 : scale_c, scale_x, t1, t101, t1012, t1014, t102, t1047, t1049, t105, t106, t107, t108, &
591 : t110, t1107, t112, t113, t1136, t1152, t1157, t116, t1161, t1165, t117, t1172, t1173, &
592 : t1175, t12, t120, t1201, t1205, t122, t1236, t125, t127, t1270, t128, t129, t1299, t13, &
593 : t1321, t1324, t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, t1394, &
594 : t14, t1406, t1407, t1419, t142, t1422, t1436, t1437, t144, t1440, t1451, t1452, t1455, &
595 : t1457, t1458, t147, t149, t15, t150, t151, t155, t156, t1571, t1589, t1590
596 : REAL(kind=dp) :: t1593, t16, t160, t1605, t161, t162, t163, t164, t165, t166, t167, t168, &
597 : t170, t1719, t173, t1738, t1753, t176, t18, t186, t188, t191, t192, t194, t196, t197, &
598 : t198, t199, t2, t20, t207, t208, t209, t21, t210, t212, t216, t220, t221, t222, t223, &
599 : t224, t228, t232, t235, t236, t237, t239, t243, t244, t245, t246, t25, t250, t256, t257, &
600 : t258, t26, t260, t264, t265, t266, t267, t27, t271, t277, t278, t279, t28, t285, t287, &
601 : t289, t29, t290, t291, t293, t294, t295, t297, t299, t3, t301, t302, t304, t31, t312, &
602 : t313, t314, t315, t316, t320, t324, t327, t328, t33, t336, t337, t338
603 : REAL(kind=dp) :: t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, t37, t370, t371, &
604 : t374, t375, t376, t377, t396, t4, t40, t410, t42, t424, t43, t431, t433, t435, t437, &
605 : t438, t439, t441, t443, t445, t446, t448, t456, t457, t458, t459, t46, t460, t464, t468, &
606 : t471, t472, t48, t480, t484, t485, t486, t49, t50, t51, t512, t516, t539, t543, t55, &
607 : t555, t56, t560, t564, t568, t575, t576, t577, t579, t6, t60, t600, t601, t605, t606, &
608 : t608, t619, t62, t621, t626, t627, t631, t632, t633, t639, t644, t646, t647, t659, t66, &
609 : t661, t662, t663, t67, t671, t673, t678, t679, t68, t683, t689, t69
610 : REAL(kind=dp) :: t694, t7, t707, t709, t710, t711, t719, t721, t726, t727, t73, t731, t737, &
611 : t74, t742, t755, t757, t758, t759, t764, t765, t766, t771, t772, t78, t790, t793, t796, &
612 : t8, t80, t811, t818, t821, t830, t838, t84, t85, t858, t86, t864, t87, t876, t877, t889, &
613 : t892, t906, t907, t91, t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, &
614 : t97, t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, u_c_ab1rhoa, &
615 : u_c_ab1rhob, u_c_abnorm_drhoa, u_c_abnorm_drhoanorm_drhoa, u_c_abnorm_drhoanorm_drhob, &
616 : u_c_abnorm_drhob, u_c_abnorm_drhobnorm_drhob, u_c_abrhoa
617 : REAL(kind=dp) :: u_c_abrhoanorm_drhoa, u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, &
618 : u_c_abrhob, u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, u_c_anorm_drhoa, &
619 : u_c_anorm_drhoanorm_drhoa, u_c_arhoa, u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, &
620 : u_c_b1rhob, u_c_bnorm_drhob, u_c_bnorm_drhobnorm_drhob, u_c_brhob, u_c_brhobnorm_drhob, &
621 : u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, u_x_anorm_drhoanorm_drhoa, u_x_arhoa, &
622 : u_x_arhoanorm_drhoa, u_x_arhoarhoa, u_x_b, u_x_b1rhob, u_x_bnorm_drhob, &
623 : u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
624 : REAL(kind=dp), DIMENSION(10) :: coeffs
625 :
626 0 : p_1 = 0.10e1_dp
627 0 : A_1 = 0.31091e-1_dp
628 0 : alpha_1_1 = 0.21370e0_dp
629 0 : beta_1_1 = 0.75957e1_dp
630 0 : beta_2_1 = 0.35876e1_dp
631 0 : beta_3_1 = 0.16382e1_dp
632 0 : beta_4_1 = 0.49294e0_dp
633 0 : p_2 = 0.10e1_dp
634 0 : A_2 = 0.15545e-1_dp
635 0 : alpha_1_2 = 0.20548e0_dp
636 0 : beta_1_2 = 0.141189e2_dp
637 0 : beta_2_2 = 0.61977e1_dp
638 0 : beta_3_2 = 0.33662e1_dp
639 0 : beta_4_2 = 0.62517e0_dp
640 0 : p_3 = 0.10e1_dp
641 0 : A_3 = 0.16887e-1_dp
642 0 : alpha_1_3 = 0.11125e0_dp
643 0 : beta_1_3 = 0.10357e2_dp
644 0 : beta_2_3 = 0.36231e1_dp
645 0 : beta_3_3 = 0.88026e0_dp
646 0 : beta_4_3 = 0.49671e0_dp
647 :
648 0 : coeffs = b97_coeffs(param)
649 0 : c_x_0 = coeffs(1)
650 0 : c_x_1 = coeffs(2)
651 0 : c_x_2 = coeffs(3)
652 0 : c_cab_0 = coeffs(4)
653 0 : c_cab_1 = coeffs(5)
654 0 : c_cab_2 = coeffs(6)
655 0 : c_css_0 = coeffs(7)
656 0 : c_css_1 = coeffs(8)
657 0 : c_css_2 = coeffs(9)
658 :
659 0 : scale_c = scale_c_in
660 0 : scale_x = scale_x_in
661 0 : IF (scale_x == -1.0_dp) scale_x = coeffs(10)
662 :
663 0 : gamma_x = 0.004_dp
664 0 : gamma_c_ss = 0.2_dp
665 0 : gamma_c_ab = 0.006_dp
666 :
667 : SELECT CASE (grad_deriv)
668 : CASE default
669 0 : t1 = 3**(0.1e1_dp/0.3e1_dp)
670 0 : t2 = 4**(0.1e1_dp/0.3e1_dp)
671 0 : t3 = t2**2
672 0 : t4 = t1*t3
673 0 : t6 = (0.1e1_dp/pi)**(0.1e1_dp/0.3e1_dp)
674 0 : !$OMP DO
675 : DO ii = 1, npoints
676 0 : my_rhoa = MAX(rhoa(ii), 0.0_dp)
677 0 : my_rhob = MAX(rhob(ii), 0.0_dp)
678 0 : rho = my_rhoa + my_rhob
679 0 : IF (rho > epsilon_rho) THEN
680 0 : my_rhoa = MAX(my_rhoa, 0.5_dp*epsilon_rho)
681 0 : my_rhob = MAX(my_rhob, 0.5_dp*epsilon_rho)
682 0 : rho = my_rhoa + my_rhob
683 0 : my_norm_drhoa = norm_drhoa(ii)
684 0 : my_norm_drhob = norm_drhob(ii)
685 0 : t7 = my_rhoa**(0.1e1_dp/0.3e1_dp)
686 0 : t8 = t7*my_rhoa
687 0 : e_lsda_x_a = -0.3e1_dp/0.8e1_dp*t4*t6*t8
688 0 : t12 = 0.1e1_dp/t8
689 0 : s_a = my_norm_drhoa*t12
690 0 : t13 = s_a**2
691 0 : t14 = gamma_x*t13
692 0 : t15 = 0.1e1_dp + t14
693 0 : t16 = 0.1e1_dp/t15
694 0 : u_x_a = t14*t16
695 0 : t18 = c_x_1 + u_x_a*c_x_2
696 0 : gx_a = c_x_0 + u_x_a*t18
697 0 : t20 = my_rhob**(0.1e1_dp/0.3e1_dp)
698 0 : t21 = t20*my_rhob
699 0 : e_lsda_x_b = -0.3e1_dp/0.8e1_dp*t4*t6*t21
700 0 : t25 = 0.1e1_dp/t21
701 0 : s_b = my_norm_drhob*t25
702 0 : t26 = s_b**2
703 0 : t27 = gamma_x*t26
704 0 : t28 = 0.1e1_dp + t27
705 0 : t29 = 0.1e1_dp/t28
706 0 : u_x_b = t27*t29
707 0 : t31 = c_x_1 + u_x_b*c_x_2
708 0 : gx_b = c_x_0 + u_x_b*t31
709 0 : t33 = my_rhoa - my_rhob
710 0 : t34 = 0.1e1_dp/rho
711 0 : chi = t33*t34
712 0 : t35 = 0.1e1_dp/pi
713 0 : t36 = t35*t34
714 0 : t37 = t36**(0.1e1_dp/0.3e1_dp)
715 0 : rs = t4*t37/0.4e1_dp
716 0 : t40 = 0.1e1_dp + alpha_1_1*rs
717 0 : t42 = 0.1e1_dp/A_1
718 0 : t43 = SQRT(rs)
719 0 : t46 = t43*rs
720 0 : t48 = p_1 + 0.1e1_dp
721 0 : t49 = rs**t48
722 0 : t50 = beta_4_1*t49
723 0 : t51 = beta_1_1*t43 + beta_2_1*rs + beta_3_1*t46 + t50
724 0 : t55 = 0.1e1_dp + t42/t51/0.2e1_dp
725 0 : t56 = LOG(t55)
726 0 : e_c_u_0 = -0.2e1_dp*A_1*t40*t56
727 0 : t60 = 0.1e1_dp + alpha_1_2*rs
728 0 : t62 = 0.1e1_dp/A_2
729 0 : t66 = p_2 + 0.1e1_dp
730 0 : t67 = rs**t66
731 0 : t68 = beta_4_2*t67
732 0 : t69 = beta_1_2*t43 + beta_2_2*rs + beta_3_2*t46 + t68
733 0 : t73 = 0.1e1_dp + t62/t69/0.2e1_dp
734 0 : t74 = LOG(t73)
735 0 : t78 = 0.1e1_dp + alpha_1_3*rs
736 0 : t80 = 0.1e1_dp/A_3
737 0 : t84 = p_3 + 0.1e1_dp
738 0 : t85 = rs**t84
739 0 : t86 = beta_4_3*t85
740 0 : t87 = beta_1_3*t43 + beta_2_3*rs + beta_3_3*t46 + t86
741 0 : t91 = 0.1e1_dp + t80/t87/0.2e1_dp
742 0 : t92 = LOG(t91)
743 0 : alpha_c = 0.2e1_dp*A_3*t78*t92
744 0 : t94 = 2**(0.1e1_dp/0.3e1_dp)
745 0 : t97 = 1/(2*t94 - 2)
746 0 : t98 = 0.1e1_dp + chi
747 0 : t99 = t98**(0.1e1_dp/0.3e1_dp)
748 0 : t101 = 0.1e1_dp - chi
749 0 : t102 = t101**(0.1e1_dp/0.3e1_dp)
750 0 : f = (t99*t98 + t102*t101 - 0.2e1_dp)*t97
751 0 : t105 = alpha_c*f
752 0 : t106 = 0.9e1_dp/0.8e1_dp/t97
753 0 : t107 = chi**2
754 0 : t108 = t107**2
755 0 : t110 = t106*(0.1e1_dp - t108)
756 0 : t112 = -0.2e1_dp*A_2*t60*t74 - e_c_u_0
757 0 : t113 = t112*f
758 0 : epsilon_c_unif = e_c_u_0 + t105*t110 + t113*t108
759 0 : t116 = t35/my_rhoa
760 0 : t117 = t116**(0.1e1_dp/0.3e1_dp)
761 0 : rs_a = t4*t117/0.4e1_dp
762 0 : t120 = 0.1e1_dp + alpha_1_2*rs_a
763 0 : t122 = SQRT(rs_a)
764 0 : t125 = t122*rs_a
765 0 : t127 = rs_a**t66
766 0 : t128 = beta_4_2*t127
767 0 : t129 = beta_1_2*t122 + beta_2_2*rs_a + beta_3_2*t125 + t128
768 0 : t133 = 0.1e1_dp + t62/t129/0.2e1_dp
769 0 : t134 = LOG(t133)
770 0 : epsilon_c_unif_a = -0.2e1_dp*A_2*t120*t134
771 0 : t138 = t35/my_rhob
772 0 : t139 = t138**(0.1e1_dp/0.3e1_dp)
773 0 : rs_b = t4*t139/0.4e1_dp
774 0 : t142 = 0.1e1_dp + alpha_1_2*rs_b
775 0 : t144 = SQRT(rs_b)
776 0 : t147 = t144*rs_b
777 0 : t149 = rs_b**t66
778 0 : t150 = beta_4_2*t149
779 0 : t151 = beta_1_2*t144 + beta_2_2*rs_b + beta_3_2*t147 + t150
780 0 : t155 = 0.1e1_dp + t62/t151/0.2e1_dp
781 0 : t156 = LOG(t155)
782 0 : epsilon_c_unif_b = -0.2e1_dp*A_2*t142*t156
783 0 : s_a_2 = t13
784 0 : s_b_2 = t26
785 0 : s_avg_2 = s_a_2/0.2e1_dp + s_b_2/0.2e1_dp
786 0 : e_lsda_c_a = epsilon_c_unif_a*my_rhoa
787 0 : e_lsda_c_b = epsilon_c_unif_b*my_rhob
788 0 : t160 = gamma_c_ab*s_avg_2
789 0 : t161 = 0.1e1_dp + t160
790 0 : t162 = 0.1e1_dp/t161
791 0 : u_c_ab = t160*t162
792 0 : t163 = gamma_c_ss*s_a_2
793 0 : t164 = 0.1e1_dp + t163
794 0 : t165 = 0.1e1_dp/t164
795 0 : u_c_a = t163*t165
796 0 : t166 = gamma_c_ss*s_b_2
797 0 : t167 = 0.1e1_dp + t166
798 0 : t168 = 0.1e1_dp/t167
799 0 : u_c_b = t166*t168
800 0 : e_lsda_c_ab = epsilon_c_unif*rho - e_lsda_c_a - e_lsda_c_b
801 0 : t170 = c_cab_1 + u_c_ab*c_cab_2
802 0 : gc_ab = c_cab_0 + u_c_ab*t170
803 0 : t173 = c_css_1 + u_c_a*c_css_2
804 0 : gc_a = c_css_0 + u_c_a*t173
805 0 : t176 = c_css_1 + u_c_b*c_css_2
806 0 : gc_b = c_css_0 + u_c_b*t176
807 :
808 : exc = scale_x*(e_lsda_x_a*gx_a + e_lsda_x_b*gx_b) + scale_c &
809 0 : *(e_lsda_c_ab*gc_ab + e_lsda_c_a*gc_a + e_lsda_c_b*gc_b)
810 0 : e_0(ii) = e_0(ii) + exc
811 :
812 0 : IF (grad_deriv /= 0) THEN
813 :
814 0 : e_lsda_x_arhoa = -t4*t6*t7/0.2e1_dp
815 0 : t186 = my_rhoa**2
816 0 : t188 = 0.1e1_dp/t7/t186
817 0 : s_arhoa = -0.4e1_dp/0.3e1_dp*my_norm_drhoa*t188
818 0 : t191 = gamma_x*s_a
819 0 : t192 = t16*s_arhoa
820 0 : t194 = gamma_x**2
821 0 : t196 = t194*s_a_2*s_a
822 0 : t197 = t15**2
823 0 : t198 = 0.1e1_dp/t197
824 0 : t199 = t198*s_arhoa
825 0 : u_x_arhoa = 0.2e1_dp*t191*t192 - 0.2e1_dp*t196*t199
826 0 : gx_arhoa = u_x_arhoa*t18 + u_x_a*u_x_arhoa*c_x_2
827 0 : t207 = rho**2
828 0 : t208 = 0.1e1_dp/t207
829 0 : t209 = t33*t208
830 0 : chirhoa = t34 - t209
831 0 : t210 = t37**2
832 0 : t212 = 0.1e1_dp/t210*t35
833 0 : rsrhoa = -t4*t212*t208/0.12e2_dp
834 0 : t216 = A_1*alpha_1_1
835 0 : t220 = t51**2
836 0 : t221 = 0.1e1_dp/t220
837 0 : t222 = t40*t221
838 0 : t223 = 0.1e1_dp/t43
839 0 : t224 = beta_1_1*t223
840 0 : t228 = beta_3_1*t43
841 0 : t232 = 0.1e1_dp/rs
842 : t235 = t224*rsrhoa/0.2e1_dp + beta_2_1*rsrhoa + 0.3e1_dp/ &
843 0 : 0.2e1_dp*t228*rsrhoa + t50*t48*rsrhoa*t232
844 0 : t236 = 0.1e1_dp/t55
845 0 : t237 = t235*t236
846 0 : e_c_u_0rhoa = -0.2e1_dp*t216*rsrhoa*t56 + t222*t237
847 0 : t239 = A_2*alpha_1_2
848 0 : t243 = t69**2
849 0 : t244 = 0.1e1_dp/t243
850 0 : t245 = t60*t244
851 0 : t246 = beta_1_2*t223
852 0 : t250 = beta_3_2*t43
853 : t256 = t246*rsrhoa/0.2e1_dp + beta_2_2*rsrhoa + 0.3e1_dp/ &
854 0 : 0.2e1_dp*t250*rsrhoa + t68*t66*rsrhoa*t232
855 0 : t257 = 0.1e1_dp/t73
856 0 : t258 = t256*t257
857 0 : e_c_u_1rhoa = -0.2e1_dp*t239*rsrhoa*t74 + t245*t258
858 0 : t260 = A_3*alpha_1_3
859 0 : t264 = t87**2
860 0 : t265 = 0.1e1_dp/t264
861 0 : t266 = t78*t265
862 0 : t267 = beta_1_3*t223
863 0 : t271 = beta_3_3*t43
864 : t277 = t267*rsrhoa/0.2e1_dp + beta_2_3*rsrhoa + 0.3e1_dp/ &
865 0 : 0.2e1_dp*t271*rsrhoa + t86*t84*rsrhoa*t232
866 0 : t278 = 0.1e1_dp/t91
867 0 : t279 = t277*t278
868 0 : alpha_crhoa = 0.2e1_dp*t260*rsrhoa*t92 - t266*t279
869 : frhoa = (0.4e1_dp/0.3e1_dp*t99*chirhoa - 0.4e1_dp/0.3e1_dp &
870 0 : *t102*chirhoa)*t97
871 0 : t285 = alpha_crhoa*f
872 0 : t287 = alpha_c*frhoa
873 0 : t289 = t107*chi
874 0 : t290 = t106*t289
875 0 : t291 = t290*chirhoa
876 0 : t293 = 0.4e1_dp*t105*t291
877 0 : t294 = e_c_u_1rhoa - e_c_u_0rhoa
878 0 : t295 = t294*f
879 0 : t297 = t112*frhoa
880 0 : t299 = t289*chirhoa
881 0 : t301 = 0.4e1_dp*t113*t299
882 : epsilon_c_unifrhoa = e_c_u_0rhoa + t285*t110 + t287*t110 - &
883 0 : t293 + t295*t108 + t297*t108 + t301
884 0 : t302 = t117**2
885 0 : t304 = 0.1e1_dp/t302*t35
886 0 : rs_arhoa = -t4*t304/t186/0.12e2_dp
887 0 : t312 = t129**2
888 0 : t313 = 0.1e1_dp/t312
889 0 : t314 = t120*t313
890 0 : t315 = 0.1e1_dp/t122
891 0 : t316 = beta_1_2*t315
892 0 : t320 = beta_3_2*t122
893 0 : t324 = 0.1e1_dp/rs_a
894 : t327 = t316*rs_arhoa/0.2e1_dp + beta_2_2*rs_arhoa + 0.3e1_dp &
895 0 : /0.2e1_dp*t320*rs_arhoa + t128*t66*rs_arhoa*t324
896 0 : t328 = 0.1e1_dp/t133
897 : epsilon_c_unif_arhoa = -0.2e1_dp*t239*rs_arhoa*t134 + t314* &
898 0 : t327*t328
899 0 : s_a_2rhoa = 0.2e1_dp*s_a*s_arhoa
900 0 : s_avg_2rhoa = s_a_2rhoa/0.2e1_dp
901 0 : e_lsda_c_arhoa = epsilon_c_unif_arhoa*my_rhoa + epsilon_c_unif_a
902 0 : t336 = gamma_c_ab**2
903 0 : t337 = t336*s_avg_2
904 0 : t338 = t161**2
905 0 : t339 = 0.1e1_dp/t338
906 0 : u_c_abrhoa = gamma_c_ab*s_avg_2rhoa*t162 - t337*t339*s_avg_2rhoa
907 0 : t344 = gamma_c_ss**2
908 0 : t345 = t344*s_a_2
909 0 : t346 = t164**2
910 0 : t347 = 0.1e1_dp/t346
911 0 : u_c_arhoa = gamma_c_ss*s_a_2rhoa*t165 - t345*t347*s_a_2rhoa
912 : e_lsda_c_abrhoa = epsilon_c_unifrhoa*rho + epsilon_c_unif - &
913 0 : e_lsda_c_arhoa
914 0 : gc_abrhoa = u_c_abrhoa*t170 + u_c_ab*u_c_abrhoa*c_cab_2
915 0 : gc_arhoa = u_c_arhoa*t173 + u_c_a*u_c_arhoa*c_css_2
916 :
917 : exc_rhoa = scale_x*(e_lsda_x_arhoa*gx_a + e_lsda_x_a* &
918 : gx_arhoa) + scale_c*(e_lsda_c_abrhoa*gc_ab + e_lsda_c_ab* &
919 0 : gc_abrhoa + e_lsda_c_arhoa*gc_a + e_lsda_c_a*gc_arhoa)
920 0 : e_ra(ii) = e_ra(ii) + exc_rhoa
921 :
922 0 : e_lsda_x_brhob = -t4*t6*t20/0.2e1_dp
923 0 : t365 = my_rhob**2
924 0 : t367 = 0.1e1_dp/t20/t365
925 0 : s_brhob = -0.4e1_dp/0.3e1_dp*my_norm_drhob*t367
926 0 : t370 = gamma_x*s_b
927 0 : t371 = t29*s_brhob
928 0 : t374 = t194*s_b_2*s_b
929 0 : t375 = t28**2
930 0 : t376 = 0.1e1_dp/t375
931 0 : t377 = t376*s_brhob
932 0 : u_x_brhob = 0.2e1_dp*t370*t371 - 0.2e1_dp*t374*t377
933 0 : gx_brhob = u_x_brhob*t31 + u_x_b*u_x_brhob*c_x_2
934 0 : chirhob = -t34 - t209
935 0 : rsrhob = rsrhoa
936 : t396 = t224*rsrhob/0.2e1_dp + beta_2_1*rsrhob + 0.3e1_dp/ &
937 0 : 0.2e1_dp*t228*rsrhob + t50*t48*rsrhob*t232
938 0 : e_c_u_0rhob = -0.2e1_dp*t216*rsrhob*t56 + t222*t396*t236
939 : t410 = t246*rsrhob/0.2e1_dp + beta_2_2*rsrhob + 0.3e1_dp/ &
940 0 : 0.2e1_dp*t250*rsrhob + t68*t66*rsrhob*t232
941 0 : e_c_u_1rhob = -0.2e1_dp*t239*rsrhob*t74 + t245*t410*t257
942 : t424 = t267*rsrhob/0.2e1_dp + beta_2_3*rsrhob + 0.3e1_dp/ &
943 0 : 0.2e1_dp*t271*rsrhob + t86*t84*rsrhob*t232
944 0 : alpha_crhob = 0.2e1_dp*t260*rsrhob*t92 - t266*t424*t278
945 : frhob = (0.4e1_dp/0.3e1_dp*t99*chirhob - 0.4e1_dp/0.3e1_dp &
946 0 : *t102*chirhob)*t97
947 0 : t431 = alpha_crhob*f
948 0 : t433 = alpha_c*frhob
949 0 : t435 = t290*chirhob
950 0 : t437 = 0.4e1_dp*t105*t435
951 0 : t438 = e_c_u_1rhob - e_c_u_0rhob
952 0 : t439 = t438*f
953 0 : t441 = t112*frhob
954 0 : t443 = t289*chirhob
955 0 : t445 = 0.4e1_dp*t113*t443
956 : epsilon_c_unifrhob = e_c_u_0rhob + t431*t110 + t433*t110 - &
957 0 : t437 + t439*t108 + t441*t108 + t445
958 0 : t446 = t139**2
959 0 : t448 = 0.1e1_dp/t446*t35
960 0 : rs_brhob = -t4*t448/t365/0.12e2_dp
961 0 : t456 = t151**2
962 0 : t457 = 0.1e1_dp/t456
963 0 : t458 = t142*t457
964 0 : t459 = 0.1e1_dp/t144
965 0 : t460 = beta_1_2*t459
966 0 : t464 = beta_3_2*t144
967 0 : t468 = 0.1e1_dp/rs_b
968 : t471 = t460*rs_brhob/0.2e1_dp + beta_2_2*rs_brhob + 0.3e1_dp &
969 0 : /0.2e1_dp*rs_brhob*t464 + t150*t66*rs_brhob*t468
970 0 : t472 = 0.1e1_dp/t155
971 : epsilon_c_unif_brhob = -0.2e1_dp*t239*rs_brhob*t156 + t458* &
972 0 : t471*t472
973 0 : s_b_2rhob = 0.2e1_dp*s_b*s_brhob
974 0 : s_avg_2rhob = s_b_2rhob/0.2e1_dp
975 0 : e_lsda_c_brhob = epsilon_c_unif_brhob*my_rhob + epsilon_c_unif_b
976 0 : t480 = t339*s_avg_2rhob
977 0 : u_c_abrhob = gamma_c_ab*s_avg_2rhob*t162 - t337*t480
978 0 : t484 = t344*s_b_2
979 0 : t485 = t167**2
980 0 : t486 = 0.1e1_dp/t485
981 0 : u_c_brhob = gamma_c_ss*s_b_2rhob*t168 - t484*t486*s_b_2rhob
982 : e_lsda_c_abrhob = epsilon_c_unifrhob*rho + epsilon_c_unif - &
983 0 : e_lsda_c_brhob
984 0 : gc_abrhob = u_c_abrhob*t170 + u_c_ab*u_c_abrhob*c_cab_2
985 0 : gc_brhob = u_c_brhob*t176 + u_c_b*u_c_brhob*c_css_2
986 :
987 : exc_rhob = scale_x*(e_lsda_x_brhob*gx_b + e_lsda_x_b* &
988 : gx_brhob) + scale_c*(e_lsda_c_abrhob*gc_ab + e_lsda_c_ab* &
989 0 : gc_abrhob + e_lsda_c_brhob*gc_b + e_lsda_c_b*gc_brhob)
990 0 : e_rb(ii) = e_rb(ii) + exc_rhob
991 :
992 0 : s_anorm_drhoa = t12
993 : u_x_anorm_drhoa = 0.2e1_dp*t191*t16*s_anorm_drhoa - 0.2e1_dp &
994 0 : *t196*t198*s_anorm_drhoa
995 0 : gx_anorm_drhoa = u_x_anorm_drhoa*t18 + u_x_a*u_x_anorm_drhoa*c_x_2
996 0 : s_a_2norm_drhoa = 0.2e1_dp*s_a*s_anorm_drhoa
997 0 : s_avg_2norm_drhoa = s_a_2norm_drhoa/0.2e1_dp
998 0 : t512 = t339*s_avg_2norm_drhoa
999 0 : u_c_abnorm_drhoa = gamma_c_ab*s_avg_2norm_drhoa*t162 - t337*t512
1000 0 : t516 = t347*s_a_2norm_drhoa
1001 0 : u_c_anorm_drhoa = gamma_c_ss*s_a_2norm_drhoa*t165 - t345*t516
1002 : gc_abnorm_drhoa = u_c_abnorm_drhoa*t170 + u_c_ab* &
1003 0 : u_c_abnorm_drhoa*c_cab_2
1004 : gc_anorm_drhoa = u_c_anorm_drhoa*t173 + u_c_a*u_c_anorm_drhoa &
1005 0 : *c_css_2
1006 :
1007 : exc_norm_drhoa = scale_x*e_lsda_x_a*gx_anorm_drhoa + scale_c* &
1008 0 : (e_lsda_c_ab*gc_abnorm_drhoa + e_lsda_c_a*gc_anorm_drhoa)
1009 0 : e_ndra(ii) = e_ndra(ii) + exc_norm_drhoa
1010 :
1011 0 : s_bnorm_drhob = t25
1012 : u_x_bnorm_drhob = 0.2e1_dp*t370*t29*s_bnorm_drhob - 0.2e1_dp &
1013 0 : *t374*t376*s_bnorm_drhob
1014 0 : gx_bnorm_drhob = u_x_bnorm_drhob*t31 + u_x_b*u_x_bnorm_drhob*c_x_2
1015 0 : s_b_2norm_drhob = 0.2e1_dp*s_b*s_bnorm_drhob
1016 0 : s_avg_2norm_drhob = s_b_2norm_drhob/0.2e1_dp
1017 0 : t539 = t339*s_avg_2norm_drhob
1018 0 : u_c_abnorm_drhob = gamma_c_ab*s_avg_2norm_drhob*t162 - t337*t539
1019 0 : t543 = t486*s_b_2norm_drhob
1020 0 : u_c_bnorm_drhob = gamma_c_ss*s_b_2norm_drhob*t168 - t484*t543
1021 : gc_abnorm_drhob = u_c_abnorm_drhob*t170 + u_c_ab* &
1022 0 : u_c_abnorm_drhob*c_cab_2
1023 : gc_bnorm_drhob = u_c_bnorm_drhob*t176 + u_c_b*u_c_bnorm_drhob &
1024 0 : *c_css_2
1025 :
1026 : exc_norm_drhob = scale_x*e_lsda_x_b*gx_bnorm_drhob + scale_c* &
1027 0 : (e_lsda_c_ab*gc_abnorm_drhob + e_lsda_c_b*gc_bnorm_drhob)
1028 0 : e_ndrb(ii) = e_ndrb(ii) + exc_norm_drhob
1029 :
1030 0 : IF (grad_deriv > 1) THEN
1031 0 : t555 = t7**2
1032 0 : t560 = t186*my_rhoa
1033 0 : s_arhoarhoa = 0.28e2_dp/0.9e1_dp*my_norm_drhoa/t7/t560
1034 0 : t564 = s_arhoa**2
1035 0 : t568 = t194*s_a_2
1036 0 : t575 = t194*gamma_x
1037 0 : t576 = s_a_2**2
1038 0 : t577 = t575*t576
1039 0 : t579 = 0.1e1_dp/t197/t15
1040 : u_x_arhoarhoa = 0.2e1_dp*gamma_x*t564*t16 - 0.10e2_dp*t568 &
1041 : *t198*t564 + 0.2e1_dp*t191*t16*s_arhoarhoa + 0.8e1_dp* &
1042 0 : t577*t579*t564 - 0.2e1_dp*t196*t198*s_arhoarhoa
1043 0 : u_x_a1rhoa = u_x_arhoa
1044 0 : t600 = 0.1e1_dp/t207/rho
1045 0 : t601 = t33*t600
1046 0 : chirhoarhoa = -0.2e1_dp*t208 + 0.2e1_dp*t601
1047 0 : t605 = 0.3141592654e1_dp**2
1048 0 : t606 = 0.1e1_dp/t605
1049 0 : t608 = t207**2
1050 : rsrhoarhoa = -t4/t210/t36*t606/t608/0.18e2_dp + &
1051 0 : t4*t212*t600/0.6e1_dp
1052 0 : t619 = alpha_1_1*rsrhoa
1053 0 : t621 = t221*t235*t236
1054 0 : t626 = t40/t220/t51
1055 0 : t627 = t235**2
1056 0 : t631 = 0.1e1_dp/t46
1057 0 : t632 = beta_1_1*t631
1058 0 : t633 = rsrhoa**2
1059 0 : t639 = beta_3_1*t223
1060 0 : t644 = t48**2
1061 0 : t646 = rs**2
1062 0 : t647 = 0.1e1_dp/t646
1063 0 : t659 = t220**2
1064 0 : t661 = t40/t659
1065 0 : t662 = t55**2
1066 0 : t663 = 0.1e1_dp/t662
1067 : e_c_u_0rhoarhoa = -0.2e1_dp*t216*rsrhoarhoa*t56 + 0.2e1_dp* &
1068 : t619*t621 - 0.2e1_dp*t626*t627*t236 + t222*(-t632*t633 &
1069 : /0.4e1_dp + t224*rsrhoarhoa/0.2e1_dp + beta_2_1*rsrhoarhoa + &
1070 : 0.3e1_dp/0.4e1_dp*t639*t633 + 0.3e1_dp/0.2e1_dp*t228* &
1071 : rsrhoarhoa + t50*t644*t633*t647 + t50*t48*rsrhoarhoa* &
1072 : t232 - t50*t48*t633*t647)*t236 + t661*t627*t663*t42/ &
1073 0 : 0.2e1_dp
1074 0 : e_c_u_01rhoa = e_c_u_0rhoa
1075 0 : t671 = alpha_1_2*rsrhoa
1076 0 : t673 = t244*t256*t257
1077 0 : t678 = t60/t243/t69
1078 0 : t679 = t256**2
1079 0 : t683 = beta_1_2*t631
1080 0 : t689 = beta_3_2*t223
1081 0 : t694 = t66**2
1082 0 : t707 = t243**2
1083 0 : t709 = t60/t707
1084 0 : t710 = t73**2
1085 0 : t711 = 0.1e1_dp/t710
1086 0 : t719 = alpha_1_3*rsrhoa
1087 0 : t721 = t265*t277*t278
1088 0 : t726 = t78/t264/t87
1089 0 : t727 = t277**2
1090 0 : t731 = beta_1_3*t631
1091 0 : t737 = beta_3_3*t223
1092 0 : t742 = t84**2
1093 0 : t755 = t264**2
1094 0 : t757 = t78/t755
1095 0 : t758 = t91**2
1096 0 : t759 = 0.1e1_dp/t758
1097 0 : alpha_c1rhoa = alpha_crhoa
1098 0 : t764 = t99**2
1099 0 : t765 = 0.1e1_dp/t764
1100 0 : t766 = chirhoa**2
1101 0 : t771 = t102**2
1102 0 : t772 = 0.1e1_dp/t771
1103 : frhoarhoa = (0.4e1_dp/0.9e1_dp*t765*t766 + 0.4e1_dp/ &
1104 : 0.3e1_dp*t99*chirhoarhoa + 0.4e1_dp/0.9e1_dp*t772*t766 - &
1105 0 : 0.4e1_dp/0.3e1_dp*t102*chirhoarhoa)*t97
1106 0 : f1rhoa = frhoa
1107 0 : t790 = alpha_c1rhoa*f
1108 0 : t793 = alpha_c*f1rhoa
1109 0 : t796 = t106*t107
1110 0 : t811 = e_c_u_1rhoa - e_c_u_01rhoa
1111 0 : t818 = t811*f
1112 0 : t821 = t112*f1rhoa
1113 : t830 = -0.4e1_dp*t105*t290*chirhoarhoa + (-0.2e1_dp*t239* &
1114 : rsrhoarhoa*t74 + 0.2e1_dp*t671*t673 - 0.2e1_dp*t678*t679 &
1115 : *t257 + t245*(-t683*t633/0.4e1_dp + t246*rsrhoarhoa/ &
1116 : 0.2e1_dp + beta_2_2*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t689*t633 &
1117 : + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhoa + t68*t694*t633* &
1118 : t647 + t68*t66*rsrhoarhoa*t232 - t68*t66*t633*t647)* &
1119 : t257 + t709*t679*t711*t62/0.2e1_dp - e_c_u_0rhoarhoa)*f* &
1120 : t108 + t294*f1rhoa*t108 + 0.4e1_dp*t295*t299 + t811*frhoa &
1121 : *t108 + t112*frhoarhoa*t108 + 0.4e1_dp*t297*t299 + 0.4e1_dp &
1122 : *t818*t299 + 0.4e1_dp*t821*t299 + 0.12e2_dp*t113*t107* &
1123 0 : t766 + 0.4e1_dp*t113*t289*chirhoarhoa
1124 : epsilon_c_unif1rhoa = e_c_u_01rhoa + t790*t110 + t793*t110 - &
1125 0 : t293 + t818*t108 + t821*t108 + t301
1126 0 : t838 = t186**2
1127 : rs_arhoarhoa = -t4/t302/t116*t606/t838/0.18e2_dp + &
1128 0 : t4*t304/t560/0.6e1_dp
1129 0 : t858 = t327**2
1130 0 : t864 = rs_arhoa**2
1131 0 : t876 = rs_a**2
1132 0 : t877 = 0.1e1_dp/t876
1133 0 : t889 = t312**2
1134 0 : t892 = t133**2
1135 0 : epsilon_c_unif_a1rhoa = epsilon_c_unif_arhoa
1136 0 : s_a_2rhoarhoa = 0.2e1_dp*t564 + 0.2e1_dp*s_a*s_arhoarhoa
1137 0 : s_a_21rhoa = s_a_2rhoa
1138 0 : s_avg_2rhoarhoa = s_a_2rhoarhoa/0.2e1_dp
1139 0 : s_avg_21rhoa = s_a_21rhoa/0.2e1_dp
1140 : e_lsda_c_arhoarhoa = (-0.2e1_dp*t239*rs_arhoarhoa*t134 + &
1141 : 0.2e1_dp*alpha_1_2*rs_arhoa*t313*t327*t328 - 0.2e1_dp* &
1142 : t120/t312/t129*t858*t328 + t314*(-beta_1_2/t125*t864/ &
1143 : 0.4e1_dp + t316*rs_arhoarhoa/0.2e1_dp + beta_2_2*rs_arhoarhoa &
1144 : + 0.3e1_dp/0.4e1_dp*beta_3_2*t315*t864 + 0.3e1_dp/ &
1145 : 0.2e1_dp*t320*rs_arhoarhoa + t128*t694*t864*t877 + t128* &
1146 : t66*rs_arhoarhoa*t324 - t128*t66*t864*t877)*t328 + t120 &
1147 : /t889*t858/t892*t62/0.2e1_dp)*my_rhoa + epsilon_c_unif_arhoa &
1148 0 : + epsilon_c_unif_a1rhoa
1149 0 : e_lsda_c_a1rhoa = epsilon_c_unif_a1rhoa*my_rhoa + epsilon_c_unif_a
1150 0 : t906 = t336*s_avg_2rhoa
1151 0 : t907 = t339*s_avg_21rhoa
1152 0 : t911 = t336*gamma_c_ab*s_avg_2
1153 0 : t913 = 0.1e1_dp/t338/t161
1154 0 : t914 = t913*s_avg_2rhoa
1155 : u_c_abrhoarhoa = gamma_c_ab*s_avg_2rhoarhoa*t162 - 0.2e1_dp* &
1156 : t906*t907 + 0.2e1_dp*t911*t914*s_avg_21rhoa - t337*t339* &
1157 0 : s_avg_2rhoarhoa
1158 0 : u_c_ab1rhoa = gamma_c_ab*s_avg_21rhoa*t162 - t337*t907
1159 0 : t925 = t344*s_a_2rhoa
1160 0 : t926 = t347*s_a_21rhoa
1161 0 : t929 = t344*gamma_c_ss
1162 0 : t930 = t929*s_a_2
1163 0 : t932 = 0.1e1_dp/t346/t164
1164 0 : t933 = t932*s_a_2rhoa
1165 : u_c_arhoarhoa = gamma_c_ss*s_a_2rhoarhoa*t165 - 0.2e1_dp* &
1166 : t925*t926 + 0.2e1_dp*t930*t933*s_a_21rhoa - t345*t347* &
1167 0 : s_a_2rhoarhoa
1168 0 : u_c_a1rhoa = gamma_c_ss*s_a_21rhoa*t165 - t345*t926
1169 :
1170 : exc_rhoa_rhoa = scale_x*(-t4*t6/t555*gx_a/0.6e1_dp &
1171 : + e_lsda_x_arhoa*(u_x_a1rhoa*t18 + u_x_a*u_x_a1rhoa*c_x_2) &
1172 : + e_lsda_x_arhoa*gx_arhoa + e_lsda_x_a*(u_x_arhoarhoa*t18 + &
1173 : 0.2e1_dp*u_x_arhoa*u_x_a1rhoa*c_x_2 + u_x_a*u_x_arhoarhoa* &
1174 : c_x_2)) + scale_c*(((e_c_u_0rhoarhoa + (0.2e1_dp*t260* &
1175 : rsrhoarhoa*t92 - 0.2e1_dp*t719*t721 + 0.2e1_dp*t726*t727* &
1176 : t278 - t266*(-t731*t633/0.4e1_dp + t267*rsrhoarhoa/ &
1177 : 0.2e1_dp + beta_2_3*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t737*t633 &
1178 : + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhoa + t86*t742*t633* &
1179 : t647 + t86*t84*rsrhoarhoa*t232 - t86*t84*t633*t647)* &
1180 : t278 - t757*t727*t759*t80/0.2e1_dp)*f*t110 + alpha_crhoa &
1181 : *f1rhoa*t110 - 0.4e1_dp*t285*t291 + alpha_c1rhoa*frhoa* &
1182 : t110 + alpha_c*frhoarhoa*t110 - 0.4e1_dp*t287*t291 - &
1183 : 0.4e1_dp*t790*t291 - 0.4e1_dp*t793*t291 - 0.12e2_dp*t105* &
1184 : t796*t766 + t830)*rho + epsilon_c_unifrhoa + &
1185 : epsilon_c_unif1rhoa - e_lsda_c_arhoarhoa)*gc_ab + e_lsda_c_abrhoa &
1186 : *(u_c_ab1rhoa*t170 + u_c_ab*u_c_ab1rhoa*c_cab_2) + ( &
1187 : epsilon_c_unif1rhoa*rho + epsilon_c_unif - e_lsda_c_a1rhoa)* &
1188 : gc_abrhoa + e_lsda_c_ab*(u_c_abrhoarhoa*t170 + 0.2e1_dp* &
1189 : u_c_abrhoa*u_c_ab1rhoa*c_cab_2 + u_c_ab*u_c_abrhoarhoa* &
1190 : c_cab_2) + e_lsda_c_arhoarhoa*gc_a + e_lsda_c_arhoa*(u_c_a1rhoa &
1191 : *t173 + u_c_a*u_c_a1rhoa*c_css_2) + e_lsda_c_a1rhoa*gc_arhoa &
1192 : + e_lsda_c_a*(u_c_arhoarhoa*t173 + 0.2e1_dp*u_c_arhoa* &
1193 0 : u_c_a1rhoa*c_css_2 + u_c_a*u_c_arhoarhoa*c_css_2))
1194 0 : e_ra_ra(ii) = e_ra_ra(ii) + exc_rhoa_rhoa
1195 :
1196 0 : chirhoarhob = 0.2e1_dp*t601
1197 0 : rsrhoarhob = rsrhoarhoa
1198 0 : t974 = t221*t396*t236
1199 0 : t976 = alpha_1_1*rsrhob
1200 0 : t981 = rsrhoa*rsrhob
1201 0 : t993 = rsrhob*t647*rsrhoa
1202 : e_c_u_0rhoarhob = -0.2e1_dp*t216*rsrhoarhob*t56 + t619* &
1203 : t974 + t976*t621 - 0.2e1_dp*t626*t237*t396 + t222*(-t632* &
1204 : t981/0.4e1_dp + t224*rsrhoarhob/0.2e1_dp + beta_2_1* &
1205 : rsrhoarhob + 0.3e1_dp/0.4e1_dp*t639*t981 + 0.3e1_dp/0.2e1_dp &
1206 : *t228*rsrhoarhob + t50*t644*t993 + t50*t48*rsrhoarhob* &
1207 : t232 - t50*t48*t993)*t236 + t661*t235*t663*t42*t396/ &
1208 0 : 0.2e1_dp
1209 0 : t1012 = t244*t410*t257
1210 0 : t1014 = alpha_1_2*rsrhob
1211 0 : t1047 = t265*t424*t278
1212 0 : t1049 = alpha_1_3*rsrhob
1213 : frhoarhob = (0.4e1_dp/0.9e1_dp*t765*chirhoa*chirhob + &
1214 : 0.4e1_dp/0.3e1_dp*t99*chirhoarhob + 0.4e1_dp/0.9e1_dp*t772 &
1215 : *chirhoa*chirhob - 0.4e1_dp/0.3e1_dp*t102*chirhoarhob)* &
1216 0 : t97
1217 0 : t1107 = t107*chirhoa*chirhob
1218 : t1136 = -0.4e1_dp*t105*t290*chirhoarhob + (-0.2e1_dp*t239 &
1219 : *rsrhoarhob*t74 + t671*t1012 + t1014*t673 - 0.2e1_dp*t678* &
1220 : t258*t410 + t245*(-t683*t981/0.4e1_dp + t246*rsrhoarhob/ &
1221 : 0.2e1_dp + beta_2_2*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t689* &
1222 : t981 + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhob + t68*t694*t993 + &
1223 : t68*t66*rsrhoarhob*t232 - t68*t66*t993)*t257 + t709* &
1224 : t256*t711*t62*t410/0.2e1_dp - e_c_u_0rhoarhob)*f*t108 + &
1225 : t294*frhob*t108 + 0.4e1_dp*t295*t443 + t438*frhoa*t108 + &
1226 : t112*frhoarhob*t108 + 0.4e1_dp*t297*t443 + 0.4e1_dp*t439 &
1227 : *t299 + 0.4e1_dp*t441*t299 + 0.12e2_dp*t113*t1107 + &
1228 0 : 0.4e1_dp*t113*t289*chirhoarhob
1229 : u_c_abrhoarhob = -0.2e1_dp*t906*t480 + 0.2e1_dp*t911*t914 &
1230 0 : *s_avg_2rhob
1231 :
1232 : exc_rhoa_rhob = scale_c*(((e_c_u_0rhoarhob + (0.2e1_dp*t260* &
1233 : rsrhoarhob*t92 - t719*t1047 - t1049*t721 + 0.2e1_dp*t726* &
1234 : t279*t424 - t266*(-t731*t981/0.4e1_dp + t267*rsrhoarhob/ &
1235 : 0.2e1_dp + beta_2_3*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t737*t981 &
1236 : + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhob + t86*t742*t993 + t86 &
1237 : *t84*rsrhoarhob*t232 - t86*t84*t993)*t278 - t757*t277 &
1238 : *t759*t80*t424/0.2e1_dp)*f*t110 + alpha_crhoa*frhob* &
1239 : t110 - 0.4e1_dp*t285*t435 + alpha_crhob*frhoa*t110 + alpha_c &
1240 : *frhoarhob*t110 - 0.4e1_dp*t287*t435 - 0.4e1_dp*t431* &
1241 : t291 - 0.4e1_dp*t433*t291 - 0.12e2_dp*t105*t106*t1107 + &
1242 : t1136)*rho + epsilon_c_unifrhoa + epsilon_c_unifrhob)*gc_ab + &
1243 : e_lsda_c_abrhoa*gc_abrhob + e_lsda_c_abrhob*gc_abrhoa + &
1244 : e_lsda_c_ab*(u_c_abrhoarhob*t170 + 0.2e1_dp*u_c_abrhoa* &
1245 0 : u_c_abrhob*c_cab_2 + u_c_ab*u_c_abrhoarhob*c_cab_2))
1246 0 : e_ra_rb(ii) = e_ra_rb(ii) + exc_rhoa_rhob
1247 :
1248 0 : t1152 = t20**2
1249 0 : t1157 = t365*my_rhob
1250 0 : s_brhobrhob = 0.28e2_dp/0.9e1_dp*my_norm_drhob/t20/t1157
1251 0 : t1161 = s_brhob**2
1252 0 : t1165 = t194*s_b_2
1253 0 : t1172 = s_b_2**2
1254 0 : t1173 = t575*t1172
1255 0 : t1175 = 0.1e1_dp/t375/t28
1256 : u_x_brhobrhob = 0.2e1_dp*gamma_x*t1161*t29 - 0.10e2_dp* &
1257 : t1165*t376*t1161 + 0.2e1_dp*t370*t29*s_brhobrhob + &
1258 : 0.8e1_dp*t1173*t1175*t1161 - 0.2e1_dp*t374*t376* &
1259 0 : s_brhobrhob
1260 0 : u_x_b1rhob = u_x_brhob
1261 0 : chirhobrhob = 0.2e1_dp*t208 + 0.2e1_dp*t601
1262 0 : rsrhobrhob = rsrhoarhob
1263 0 : t1201 = t396**2
1264 0 : t1205 = rsrhob**2
1265 : e_c_u_0rhobrhob = -0.2e1_dp*t216*rsrhobrhob*t56 + 0.2e1_dp* &
1266 : t976*t974 - 0.2e1_dp*t626*t1201*t236 + t222*(-t632* &
1267 : t1205/0.4e1_dp + t224*rsrhobrhob/0.2e1_dp + beta_2_1* &
1268 : rsrhobrhob + 0.3e1_dp/0.4e1_dp*t639*t1205 + 0.3e1_dp/ &
1269 : 0.2e1_dp*t228*rsrhobrhob + t50*t644*t1205*t647 + t50*t48 &
1270 : *rsrhobrhob*t232 - t50*t48*t1205*t647)*t236 + t661* &
1271 0 : t1201*t663*t42/0.2e1_dp
1272 0 : e_c_u_01rhob = e_c_u_0rhob
1273 0 : t1236 = t410**2
1274 0 : t1270 = t424**2
1275 0 : alpha_c1rhob = alpha_crhob
1276 0 : t1299 = chirhob**2
1277 : frhobrhob = (0.4e1_dp/0.9e1_dp*t765*t1299 + 0.4e1_dp/ &
1278 : 0.3e1_dp*t99*chirhobrhob + 0.4e1_dp/0.9e1_dp*t772*t1299 - &
1279 0 : 0.4e1_dp/0.3e1_dp*t102*chirhobrhob)*t97
1280 0 : f1rhob = frhob
1281 0 : t1321 = alpha_c1rhob*f
1282 0 : t1324 = alpha_c*f1rhob
1283 0 : t1341 = e_c_u_1rhob - e_c_u_01rhob
1284 0 : t1348 = t1341*f
1285 0 : t1351 = t112*f1rhob
1286 : t1360 = -0.4e1_dp*t105*t290*chirhobrhob + (-0.2e1_dp*t239 &
1287 : *rsrhobrhob*t74 + 0.2e1_dp*t1014*t1012 - 0.2e1_dp*t678* &
1288 : t1236*t257 + t245*(-t683*t1205/0.4e1_dp + t246*rsrhobrhob &
1289 : /0.2e1_dp + beta_2_2*rsrhobrhob + 0.3e1_dp/0.4e1_dp*t689* &
1290 : t1205 + 0.3e1_dp/0.2e1_dp*t250*rsrhobrhob + t68*t694*t1205 &
1291 : *t647 + t68*t66*rsrhobrhob*t232 - t68*t66*t1205*t647) &
1292 : *t257 + t709*t1236*t711*t62/0.2e1_dp - e_c_u_0rhobrhob)*f &
1293 : *t108 + t438*f1rhob*t108 + 0.4e1_dp*t439*t443 + t1341* &
1294 : frhob*t108 + t112*frhobrhob*t108 + 0.4e1_dp*t441*t443 + &
1295 : 0.4e1_dp*t1348*t443 + 0.4e1_dp*t1351*t443 + 0.12e2_dp*t113 &
1296 0 : *t107*t1299 + 0.4e1_dp*t113*t289*chirhobrhob
1297 : epsilon_c_unif1rhob = e_c_u_01rhob + t1321*t110 + t1324*t110 - &
1298 0 : t437 + t1348*t108 + t1351*t108 + t445
1299 0 : t1368 = t365**2
1300 : rs_brhobrhob = -t4/t446/t138*t606/t1368/0.18e2_dp &
1301 0 : + t4*t448/t1157/0.6e1_dp
1302 0 : t1388 = t471**2
1303 0 : t1394 = rs_brhob**2
1304 0 : t1406 = rs_b**2
1305 0 : t1407 = 0.1e1_dp/t1406
1306 0 : t1419 = t456**2
1307 0 : t1422 = t155**2
1308 0 : epsilon_c_unif_b1rhob = epsilon_c_unif_brhob
1309 0 : s_b_2rhobrhob = 0.2e1_dp*t1161 + 0.2e1_dp*s_b*s_brhobrhob
1310 0 : s_b_21rhob = s_b_2rhob
1311 0 : s_avg_2rhobrhob = s_b_2rhobrhob/0.2e1_dp
1312 0 : s_avg_21rhob = s_b_21rhob/0.2e1_dp
1313 : e_lsda_c_brhobrhob = (-0.2e1_dp*t239*rs_brhobrhob*t156 + &
1314 : 0.2e1_dp*alpha_1_2*rs_brhob*t457*t471*t472 - 0.2e1_dp* &
1315 : t142/t456/t151*t1388*t472 + t458*(-beta_1_2/t147*t1394 &
1316 : /0.4e1_dp + t460*rs_brhobrhob/0.2e1_dp + beta_2_2* &
1317 : rs_brhobrhob + 0.3e1_dp/0.4e1_dp*beta_3_2*t459*t1394 + &
1318 : 0.3e1_dp/0.2e1_dp*t464*rs_brhobrhob + t150*t694*t1394* &
1319 : t1407 + t150*t66*rs_brhobrhob*t468 - t150*t66*t1394* &
1320 : t1407)*t472 + t142/t1419*t1388/t1422*t62/0.2e1_dp)* &
1321 0 : my_rhob + epsilon_c_unif_brhob + epsilon_c_unif_b1rhob
1322 0 : e_lsda_c_b1rhob = epsilon_c_unif_b1rhob*my_rhob + epsilon_c_unif_b
1323 0 : t1436 = t336*s_avg_2rhob
1324 0 : t1437 = t339*s_avg_21rhob
1325 0 : t1440 = t913*s_avg_2rhob
1326 : u_c_abrhobrhob = gamma_c_ab*s_avg_2rhobrhob*t162 - 0.2e1_dp* &
1327 : t1436*t1437 + 0.2e1_dp*t911*t1440*s_avg_21rhob - t337*t339 &
1328 0 : *s_avg_2rhobrhob
1329 0 : u_c_ab1rhob = gamma_c_ab*s_avg_21rhob*t162 - t337*t1437
1330 0 : t1451 = t344*s_b_2rhob
1331 0 : t1452 = t486*s_b_21rhob
1332 0 : t1455 = t929*s_b_2
1333 0 : t1457 = 0.1e1_dp/t485/t167
1334 0 : t1458 = t1457*s_b_2rhob
1335 : u_c_brhobrhob = gamma_c_ss*s_b_2rhobrhob*t168 - 0.2e1_dp* &
1336 : t1451*t1452 + 0.2e1_dp*t1455*t1458*s_b_21rhob - t484*t486 &
1337 0 : *s_b_2rhobrhob
1338 0 : u_c_b1rhob = gamma_c_ss*s_b_21rhob*t168 - t484*t1452
1339 :
1340 : exc_rhob_rhob = scale_x*(-t4*t6/t1152*gx_b/ &
1341 : 0.6e1_dp + e_lsda_x_brhob*(u_x_b1rhob*t31 + u_x_b*u_x_b1rhob* &
1342 : c_x_2) + e_lsda_x_brhob*gx_brhob + e_lsda_x_b*(u_x_brhobrhob* &
1343 : t31 + 0.2e1_dp*u_x_brhob*u_x_b1rhob*c_x_2 + u_x_b* &
1344 : u_x_brhobrhob*c_x_2)) + scale_c*(((e_c_u_0rhobrhob + (0.2e1_dp* &
1345 : t260*rsrhobrhob*t92 - 0.2e1_dp*t1049*t1047 + 0.2e1_dp* &
1346 : t726*t1270*t278 - t266*(-t731*t1205/0.4e1_dp + t267* &
1347 : rsrhobrhob/0.2e1_dp + beta_2_3*rsrhobrhob + 0.3e1_dp/0.4e1_dp &
1348 : *t737*t1205 + 0.3e1_dp/0.2e1_dp*t271*rsrhobrhob + t86* &
1349 : t742*t1205*t647 + t86*t84*rsrhobrhob*t232 - t86*t84* &
1350 : t1205*t647)*t278 - t757*t1270*t759*t80/0.2e1_dp)*f* &
1351 : t110 + alpha_crhob*f1rhob*t110 - 0.4e1_dp*t431*t435 + &
1352 : alpha_c1rhob*frhob*t110 + alpha_c*frhobrhob*t110 - 0.4e1_dp &
1353 : *t433*t435 - 0.4e1_dp*t1321*t435 - 0.4e1_dp*t1324*t435 - &
1354 : 0.12e2_dp*t105*t796*t1299 + t1360)*rho + epsilon_c_unifrhob &
1355 : + epsilon_c_unif1rhob - e_lsda_c_brhobrhob)*gc_ab + &
1356 : e_lsda_c_abrhob*(u_c_ab1rhob*t170 + u_c_ab*u_c_ab1rhob* &
1357 : c_cab_2) + (epsilon_c_unif1rhob*rho + epsilon_c_unif - &
1358 : e_lsda_c_b1rhob)*gc_abrhob + e_lsda_c_ab*(u_c_abrhobrhob*t170 &
1359 : + 0.2e1_dp*u_c_abrhob*u_c_ab1rhob*c_cab_2 + u_c_ab* &
1360 : u_c_abrhobrhob*c_cab_2) + e_lsda_c_brhobrhob*gc_b + &
1361 : e_lsda_c_brhob*(u_c_b1rhob*t176 + u_c_b*u_c_b1rhob*c_css_2) &
1362 : + e_lsda_c_b1rhob*gc_brhob + e_lsda_c_b*(u_c_brhobrhob*t176 + &
1363 : 0.2e1_dp*u_c_brhob*u_c_b1rhob*c_css_2 + u_c_b*u_c_brhobrhob &
1364 0 : *c_css_2))
1365 0 : e_rb_rb(ii) = e_rb_rb(ii) + exc_rhob_rhob
1366 :
1367 0 : s_arhoanorm_drhoa = -0.4e1_dp/0.3e1_dp*t188
1368 : u_x_arhoanorm_drhoa = 0.2e1_dp*gamma_x*s_anorm_drhoa*t192 - &
1369 : 0.10e2_dp*t568*t199*s_anorm_drhoa + 0.2e1_dp*t191*t16* &
1370 : s_arhoanorm_drhoa + 0.8e1_dp*t577*t579*s_arhoa*s_anorm_drhoa &
1371 0 : - 0.2e1_dp*t196*t198*s_arhoanorm_drhoa
1372 : s_a_2rhoanorm_drhoa = 0.2e1_dp*s_anorm_drhoa*s_arhoa + &
1373 0 : 0.2e1_dp*s_a*s_arhoanorm_drhoa
1374 0 : s_avg_2rhoanorm_drhoa = s_a_2rhoanorm_drhoa/0.2e1_dp
1375 : u_c_abrhoanorm_drhoa = gamma_c_ab*s_avg_2rhoanorm_drhoa*t162 - &
1376 : 0.2e1_dp*t906*t512 + 0.2e1_dp*t911*t914*s_avg_2norm_drhoa &
1377 0 : - t337*t339*s_avg_2rhoanorm_drhoa
1378 : u_c_arhoanorm_drhoa = gamma_c_ss*s_a_2rhoanorm_drhoa*t165 - &
1379 : 0.2e1_dp*t925*t516 + 0.2e1_dp*t930*t933*s_a_2norm_drhoa - &
1380 0 : t345*t347*s_a_2rhoanorm_drhoa
1381 :
1382 : exc_rhoa_norm_drhoa = scale_x*(e_lsda_x_arhoa*gx_anorm_drhoa + &
1383 : e_lsda_x_a*(u_x_arhoanorm_drhoa*t18 + 0.2e1_dp*u_x_arhoa* &
1384 : u_x_anorm_drhoa*c_x_2 + u_x_a*u_x_arhoanorm_drhoa*c_x_2)) + &
1385 : scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhoa + e_lsda_c_ab*( &
1386 : u_c_abrhoanorm_drhoa*t170 + 0.2e1_dp*u_c_abrhoa* &
1387 : u_c_abnorm_drhoa*c_cab_2 + u_c_ab*u_c_abrhoanorm_drhoa*c_cab_2 &
1388 : ) + e_lsda_c_arhoa*gc_anorm_drhoa + e_lsda_c_a*( &
1389 : u_c_arhoanorm_drhoa*t173 + 0.2e1_dp*u_c_arhoa*u_c_anorm_drhoa &
1390 0 : *c_css_2 + u_c_a*u_c_arhoanorm_drhoa*c_css_2))
1391 0 : e_ra_ndra(ii) = e_ra_ndra(ii) + exc_rhoa_norm_drhoa
1392 :
1393 : u_c_abrhobnorm_drhoa = -0.2e1_dp*t1436*t512 + 0.2e1_dp*t911 &
1394 0 : *t1440*s_avg_2norm_drhoa
1395 :
1396 : exc_rhob_norm_drhoa = scale_c*(e_lsda_c_abrhob*gc_abnorm_drhoa &
1397 : + e_lsda_c_ab*(u_c_abrhobnorm_drhoa*t170 + 0.2e1_dp* &
1398 : u_c_abrhob*u_c_abnorm_drhoa*c_cab_2 + u_c_ab* &
1399 0 : u_c_abrhobnorm_drhoa*c_cab_2))
1400 0 : e_rb_ndra(ii) = e_rb_ndra(ii) + exc_rhob_norm_drhoa
1401 :
1402 0 : t1571 = s_anorm_drhoa**2
1403 : u_x_anorm_drhoanorm_drhoa = 0.2e1_dp*gamma_x*t1571*t16 - &
1404 0 : 0.10e2_dp*t568*t198*t1571 + 0.8e1_dp*t577*t579*t1571
1405 0 : s_a_2norm_drhoanorm_drhoa = 0.2e1_dp*t1571
1406 0 : s_a_21norm_drhoa = s_a_2norm_drhoa
1407 0 : s_avg_2norm_drhoanorm_drhoa = s_a_2norm_drhoanorm_drhoa/0.2e1_dp
1408 0 : s_avg_21norm_drhoa = s_a_21norm_drhoa/0.2e1_dp
1409 0 : t1589 = t336*s_avg_2norm_drhoa
1410 0 : t1590 = t339*s_avg_21norm_drhoa
1411 0 : t1593 = t913*s_avg_2norm_drhoa
1412 : u_c_abnorm_drhoanorm_drhoa = gamma_c_ab* &
1413 : s_avg_2norm_drhoanorm_drhoa*t162 - 0.2e1_dp*t1589*t1590 + &
1414 : 0.2e1_dp*t911*t1593*s_avg_21norm_drhoa - t337*t339* &
1415 0 : s_avg_2norm_drhoanorm_drhoa
1416 0 : t1605 = t347*s_a_21norm_drhoa
1417 : u_c_anorm_drhoanorm_drhoa = gamma_c_ss*s_a_2norm_drhoanorm_drhoa &
1418 : *t165 - 0.2e1_dp*t344*s_a_2norm_drhoa*t1605 + 0.2e1_dp* &
1419 : t930*t932*s_a_2norm_drhoa*s_a_21norm_drhoa - t345*t347* &
1420 0 : s_a_2norm_drhoanorm_drhoa
1421 :
1422 : exc_norm_drhoa_norm_drhoa = scale_x*e_lsda_x_a*( &
1423 : u_x_anorm_drhoanorm_drhoa*t18 + 0.2e1_dp*u_x_anorm_drhoa**2* &
1424 : c_x_2 + u_x_a*u_x_anorm_drhoanorm_drhoa*c_x_2) + scale_c*( &
1425 : e_lsda_c_ab*(u_c_abnorm_drhoanorm_drhoa*t170 + 0.2e1_dp* &
1426 : u_c_abnorm_drhoa*(gamma_c_ab*s_avg_21norm_drhoa*t162 - t337* &
1427 : t1590)*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhoa*c_cab_2) + &
1428 : e_lsda_c_a*(u_c_anorm_drhoanorm_drhoa*t173 + 0.2e1_dp* &
1429 : u_c_anorm_drhoa*(gamma_c_ss*s_a_21norm_drhoa*t165 - t345* &
1430 0 : t1605)*c_css_2 + u_c_a*u_c_anorm_drhoanorm_drhoa*c_css_2))
1431 0 : e_ndra_ndra(ii) = e_ndra_ndra(ii) + exc_norm_drhoa_norm_drhoa
1432 :
1433 : u_c_abrhoanorm_drhob = -0.2e1_dp*t906*t539 + 0.2e1_dp*t911* &
1434 0 : t914*s_avg_2norm_drhob
1435 :
1436 : exc_rhoa_norm_drhob = scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhob &
1437 : + e_lsda_c_ab*(u_c_abrhoanorm_drhob*t170 + 0.2e1_dp* &
1438 : u_c_abrhoa*u_c_abnorm_drhob*c_cab_2 + u_c_ab* &
1439 0 : u_c_abrhoanorm_drhob*c_cab_2))
1440 0 : e_ra_ndrb(ii) = e_ra_ndrb(ii) + exc_rhoa_norm_drhob
1441 :
1442 0 : s_brhobnorm_drhob = -0.4e1_dp/0.3e1_dp*t367
1443 : u_x_brhobnorm_drhob = 0.2e1_dp*gamma_x*s_bnorm_drhob*t371 - &
1444 : 0.10e2_dp*t1165*t377*s_bnorm_drhob + 0.2e1_dp*t370*t29* &
1445 : s_brhobnorm_drhob + 0.8e1_dp*t1173*t1175*s_brhob* &
1446 0 : s_bnorm_drhob - 0.2e1_dp*t374*t376*s_brhobnorm_drhob
1447 : s_b_2rhobnorm_drhob = 0.2e1_dp*s_bnorm_drhob*s_brhob + &
1448 0 : 0.2e1_dp*s_b*s_brhobnorm_drhob
1449 0 : s_avg_2rhobnorm_drhob = s_b_2rhobnorm_drhob/0.2e1_dp
1450 : u_c_abrhobnorm_drhob = gamma_c_ab*s_avg_2rhobnorm_drhob*t162 - &
1451 : 0.2e1_dp*t1436*t539 + 0.2e1_dp*t911*t1440* &
1452 0 : s_avg_2norm_drhob - t337*t339*s_avg_2rhobnorm_drhob
1453 : u_c_brhobnorm_drhob = gamma_c_ss*s_b_2rhobnorm_drhob*t168 - &
1454 : 0.2e1_dp*t1451*t543 + 0.2e1_dp*t1455*t1458*s_b_2norm_drhob &
1455 0 : - t484*t486*s_b_2rhobnorm_drhob
1456 :
1457 : exc_rhob_norm_drhob = scale_x*(e_lsda_x_brhob*gx_bnorm_drhob + &
1458 : e_lsda_x_b*(u_x_brhobnorm_drhob*t31 + 0.2e1_dp*u_x_brhob* &
1459 : u_x_bnorm_drhob*c_x_2 + u_x_b*u_x_brhobnorm_drhob*c_x_2)) + &
1460 : scale_c*(e_lsda_c_abrhob*gc_abnorm_drhob + e_lsda_c_ab*( &
1461 : u_c_abrhobnorm_drhob*t170 + 0.2e1_dp*u_c_abrhob* &
1462 : u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abrhobnorm_drhob*c_cab_2 &
1463 : ) + e_lsda_c_brhob*gc_bnorm_drhob + e_lsda_c_b*( &
1464 : u_c_brhobnorm_drhob*t176 + 0.2e1_dp*u_c_brhob*u_c_bnorm_drhob &
1465 0 : *c_css_2 + u_c_b*u_c_brhobnorm_drhob*c_css_2))
1466 0 : e_rb_ndrb(ii) = e_rb_ndrb(ii) + exc_rhob_norm_drhob
1467 :
1468 : u_c_abnorm_drhoanorm_drhob = -0.2e1_dp*t1589*t539 + 0.2e1_dp* &
1469 0 : t911*t1593*s_avg_2norm_drhob
1470 :
1471 : exc_norm_drhoa_norm_drhob = scale_c*e_lsda_c_ab*( &
1472 : u_c_abnorm_drhoanorm_drhob*t170 + 0.2e1_dp*u_c_abnorm_drhoa* &
1473 : u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhob* &
1474 0 : c_cab_2)
1475 0 : e_ndra_ndrb(ii) = e_ndra_ndrb(ii) + exc_norm_drhoa_norm_drhob
1476 :
1477 0 : t1719 = s_bnorm_drhob**2
1478 : u_x_bnorm_drhobnorm_drhob = 0.2e1_dp*gamma_x*t1719*t29 - &
1479 0 : 0.10e2_dp*t1165*t376*t1719 + 0.8e1_dp*t1173*t1175*t1719
1480 0 : s_b_2norm_drhobnorm_drhob = 0.2e1_dp*t1719
1481 0 : s_b_21norm_drhob = s_b_2norm_drhob
1482 0 : s_avg_2norm_drhobnorm_drhob = s_b_2norm_drhobnorm_drhob/0.2e1_dp
1483 0 : s_avg_21norm_drhob = s_b_21norm_drhob/0.2e1_dp
1484 0 : t1738 = t339*s_avg_21norm_drhob
1485 : u_c_abnorm_drhobnorm_drhob = gamma_c_ab* &
1486 : s_avg_2norm_drhobnorm_drhob*t162 - 0.2e1_dp*t336* &
1487 : s_avg_2norm_drhob*t1738 + 0.2e1_dp*t911*t913* &
1488 : s_avg_2norm_drhob*s_avg_21norm_drhob - t337*t339* &
1489 0 : s_avg_2norm_drhobnorm_drhob
1490 0 : t1753 = t486*s_b_21norm_drhob
1491 : u_c_bnorm_drhobnorm_drhob = gamma_c_ss*s_b_2norm_drhobnorm_drhob &
1492 : *t168 - 0.2e1_dp*t344*s_b_2norm_drhob*t1753 + 0.2e1_dp* &
1493 : t1455*t1457*s_b_2norm_drhob*s_b_21norm_drhob - t484*t486* &
1494 0 : s_b_2norm_drhobnorm_drhob
1495 :
1496 : exc_norm_drhob_norm_drhob = scale_x*e_lsda_x_b*( &
1497 : u_x_bnorm_drhobnorm_drhob*t31 + 0.2e1_dp*u_x_bnorm_drhob**2* &
1498 : c_x_2 + u_x_b*u_x_bnorm_drhobnorm_drhob*c_x_2) + scale_c*( &
1499 : e_lsda_c_ab*(u_c_abnorm_drhobnorm_drhob*t170 + 0.2e1_dp* &
1500 : u_c_abnorm_drhob*(gamma_c_ab*s_avg_21norm_drhob*t162 - t337* &
1501 : t1738)*c_cab_2 + u_c_ab*u_c_abnorm_drhobnorm_drhob*c_cab_2) + &
1502 : e_lsda_c_b*(u_c_bnorm_drhobnorm_drhob*t176 + 0.2e1_dp* &
1503 : u_c_bnorm_drhob*(gamma_c_ss*s_b_21norm_drhob*t168 - t484* &
1504 0 : t1753)*c_css_2 + u_c_b*u_c_bnorm_drhobnorm_drhob*c_css_2))
1505 0 : e_ndrb_ndrb(ii) = e_ndrb_ndrb(ii) + exc_norm_drhob_norm_drhob
1506 : END IF ! <1 || >1
1507 : END IF ! /=0
1508 : END IF ! rho>epsilon_rho
1509 : END DO
1510 : !$OMP END DO
1511 : END SELECT
1512 0 : END SUBROUTINE b97_lsd_calc
1513 :
1514 : ! **************************************************************************************************
1515 : !> \brief low level calculation of the b97 exchange-correlation functional for lda
1516 : !> \param rho_tot ...
1517 : !> \param norm_drho || grad (rhoa+rhob) ||
1518 : !> \param e_0 adds to it the local value of the functional
1519 : !> \param e_r derivative of the energy density with respect to r
1520 : !> \param e_r_r derivative of the energy density with respect to r_r
1521 : !> \param e_ndr derivative of the energy density with respect to ndr
1522 : !> \param e_r_ndr derivative of the energy density with respect to r_ndr
1523 : !> \param e_ndr_ndr derivative of the energy density with respect to ndr_ndr
1524 : !> \param grad_deriv ...
1525 : !> \param npoints ...
1526 : !> \param epsilon_rho ...
1527 : !> \param param ...
1528 : !> \param scale_c_in ...
1529 : !> \param scale_x_in ...
1530 : !> \author fawzi
1531 : !> \note slow version
1532 : ! **************************************************************************************************
1533 643 : SUBROUTINE b97_lda_calc(rho_tot, norm_drho, &
1534 : e_0, e_r, e_r_r, e_ndr, e_r_ndr, e_ndr_ndr, &
1535 : grad_deriv, npoints, epsilon_rho, &
1536 : param, scale_c_in, scale_x_in)
1537 : REAL(kind=dp), DIMENSION(*), INTENT(in) :: rho_tot, norm_drho
1538 : REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_r, e_r_r, e_ndr, e_r_ndr, &
1539 : e_ndr_ndr
1540 : INTEGER, INTENT(in) :: grad_deriv, npoints
1541 : REAL(kind=dp), INTENT(in) :: epsilon_rho
1542 : INTEGER, INTENT(in) :: param
1543 : REAL(kind=dp), INTENT(in) :: scale_c_in, scale_x_in
1544 :
1545 : INTEGER :: ii
1546 : REAL(kind=dp) :: A_1, A_2, A_3, alpha_1_1, alpha_1_2, alpha_1_3, alpha_c, alpha_c1rhoa, &
1547 : alpha_c1rhob, alpha_crhoa, alpha_crhob, beta_1_1, beta_1_2, beta_1_3, beta_2_1, beta_2_2, &
1548 : 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, &
1549 : c_cab_2, c_css_0, c_css_1, c_css_2, c_x_0, c_x_1, c_x_2, chi, chirhoa, chirhoarhoa, &
1550 : chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, e_c_u_01rhob, e_c_u_0rhoa, &
1551 : e_c_u_0rhoarhoa, e_c_u_0rhoarhob, e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, &
1552 : e_lsda_c_a, e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa
1553 : REAL(kind=dp) :: e_lsda_c_abrhob, e_lsda_c_arhoa, e_lsda_c_arhoarhoa, e_lsda_c_b, &
1554 : e_lsda_c_b1rhob, e_lsda_c_brhob, e_lsda_c_brhobrhob, e_lsda_x_a, e_lsda_x_arhoa, &
1555 : e_lsda_x_b, e_lsda_x_brhob, epsilon_c_unif, epsilon_c_unif1rhoa, epsilon_c_unif1rhob, &
1556 : epsilon_c_unif_a, epsilon_c_unif_a1rhoa, epsilon_c_unif_arhoa, epsilon_c_unif_b, &
1557 : epsilon_c_unif_b1rhob, epsilon_c_unif_brhob, epsilon_c_unifrhoa, epsilon_c_unifrhob, exc, &
1558 : exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, exc_norm_drhoa_norm_drhob, exc_norm_drhob, &
1559 : exc_norm_drhob_norm_drhob, exc_rhoa, exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob
1560 : REAL(kind=dp) :: exc_rhoa_rhoa, exc_rhoa_rhob, exc_rhob, exc_rhob_norm_drhoa, &
1561 : exc_rhob_norm_drhob, exc_rhob_rhob, f, f1rhoa, f1rhob, frhoa, frhoarhoa, frhoarhob, &
1562 : frhob, frhobrhob, gamma_c_ab, gamma_c_ss, gamma_x, gc_a, gc_ab, gc_abnorm_drhoa, &
1563 : gc_abnorm_drhob, gc_abrhoa, gc_abrhob, gc_anorm_drhoa, gc_arhoa, gc_b, gc_bnorm_drhob, &
1564 : gc_brhob, gx_a, gx_anorm_drhoa, gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, my_norm_drhoa, &
1565 : my_norm_drhob, my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, rs_a, rs_arhoa, rs_arhoarhoa, &
1566 : rs_b, rs_brhob, rs_brhobrhob, rsrhoa, rsrhoarhoa, rsrhoarhob, rsrhob, rsrhobrhob, s_a
1567 : REAL(kind=dp) :: s_a_2, s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
1568 : s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, s_a_2rhoarhoa, s_anorm_drhoa, &
1569 : s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, s_avg_2, s_avg_21norm_drhoa, s_avg_21norm_drhob, &
1570 : s_avg_21rhoa, s_avg_21rhob, s_avg_2norm_drhoa, s_avg_2norm_drhoanorm_drhoa, &
1571 : s_avg_2norm_drhob, s_avg_2norm_drhobnorm_drhob, s_avg_2rhoa, s_avg_2rhoanorm_drhoa, &
1572 : s_avg_2rhoarhoa, s_avg_2rhob, s_avg_2rhobnorm_drhob, s_avg_2rhobrhob, s_b, s_b_2, &
1573 : s_b_21norm_drhob, s_b_21rhob, s_b_2norm_drhob, s_b_2norm_drhobnorm_drhob, s_b_2rhob, &
1574 : s_b_2rhobnorm_drhob
1575 : REAL(kind=dp) :: s_b_2rhobrhob, s_bnorm_drhob, s_brhob, s_brhobnorm_drhob, s_brhobrhob, &
1576 : scale_c, scale_x, t1, t101, t1012, t1014, t102, t1047, t1049, t105, t106, t107, t108, &
1577 : t110, t1107, t112, t113, t1136, t1152, t1157, t116, t1161, t1165, t117, t1172, t1173, &
1578 : t1175, t12, t120, t1201, t1205, t122, t1236, t125, t127, t1270, t128, t129, t1299, t13, &
1579 : t1321, t1324, t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, t1394, &
1580 : t14, t1406, t1407, t1419, t142, t1422, t1436, t1437, t144, t1440, t1451, t1452, t1455, &
1581 : t1457, t1458, t147, t149, t15, t150, t151, t155, t156, t1571, t1589, t1590
1582 : REAL(kind=dp) :: t1593, t16, t160, t1605, t161, t162, t163, t164, t165, t166, t167, t168, &
1583 : t170, t1719, t173, t1738, t1753, t176, t18, t186, t188, t191, t192, t194, t196, t197, &
1584 : t198, t199, t2, t20, t207, t208, t209, t21, t210, t212, t216, t220, t221, t222, t223, &
1585 : t224, t228, t232, t235, t236, t237, t239, t243, t244, t245, t246, t25, t250, t256, t257, &
1586 : t258, t26, t260, t264, t265, t266, t267, t27, t271, t277, t278, t279, t28, t285, t287, &
1587 : t289, t29, t290, t291, t293, t294, t295, t297, t299, t3, t301, t302, t304, t31, t312, &
1588 : t313, t314, t315, t316, t320, t324, t327, t328, t33, t336, t337, t338
1589 : REAL(kind=dp) :: t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, t37, t370, t371, &
1590 : t374, t375, t376, t377, t396, t4, t40, t410, t42, t424, t43, t431, t433, t435, t437, &
1591 : t438, t439, t441, t443, t445, t446, t448, t456, t457, t458, t459, t46, t460, t464, t468, &
1592 : t471, t472, t48, t480, t484, t485, t486, t49, t50, t51, t512, t516, t539, t543, t55, &
1593 : t555, t56, t560, t564, t568, t575, t576, t577, t579, t6, t60, t600, t601, t605, t606, &
1594 : t608, t619, t62, t621, t626, t627, t631, t632, t633, t639, t644, t646, t647, t659, t66, &
1595 : t661, t662, t663, t67, t671, t673, t678, t679, t68, t683, t689, t69
1596 : REAL(kind=dp) :: t694, t7, t707, t709, t710, t711, t719, t721, t726, t727, t73, t731, t737, &
1597 : t74, t742, t755, t757, t758, t759, t764, t765, t766, t771, t772, t78, t790, t793, t796, &
1598 : t8, t80, t811, t818, t821, t830, t838, t84, t85, t858, t86, t864, t87, t876, t877, t889, &
1599 : t892, t906, t907, t91, t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, &
1600 : t97, t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, u_c_ab1rhoa, &
1601 : u_c_ab1rhob, u_c_abnorm_drhoa, u_c_abnorm_drhoanorm_drhoa, u_c_abnorm_drhoanorm_drhob, &
1602 : u_c_abnorm_drhob, u_c_abnorm_drhobnorm_drhob, u_c_abrhoa
1603 : REAL(kind=dp) :: u_c_abrhoanorm_drhoa, u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, &
1604 : u_c_abrhob, u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, u_c_anorm_drhoa, &
1605 : u_c_anorm_drhoanorm_drhoa, u_c_arhoa, u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, &
1606 : u_c_b1rhob, u_c_bnorm_drhob, u_c_bnorm_drhobnorm_drhob, u_c_brhob, u_c_brhobnorm_drhob, &
1607 : u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, u_x_anorm_drhoanorm_drhoa, u_x_arhoa, &
1608 : u_x_arhoanorm_drhoa, u_x_arhoarhoa, u_x_b, u_x_b1rhob, u_x_bnorm_drhob, &
1609 : u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
1610 : REAL(kind=dp), DIMENSION(10) :: coeffs
1611 :
1612 643 : p_1 = 0.10e1_dp
1613 643 : A_1 = 0.31091e-1_dp
1614 643 : alpha_1_1 = 0.21370e0_dp
1615 643 : beta_1_1 = 0.75957e1_dp
1616 643 : beta_2_1 = 0.35876e1_dp
1617 643 : beta_3_1 = 0.16382e1_dp
1618 643 : beta_4_1 = 0.49294e0_dp
1619 643 : p_2 = 0.10e1_dp
1620 643 : A_2 = 0.15545e-1_dp
1621 643 : alpha_1_2 = 0.20548e0_dp
1622 643 : beta_1_2 = 0.141189e2_dp
1623 643 : beta_2_2 = 0.61977e1_dp
1624 643 : beta_3_2 = 0.33662e1_dp
1625 643 : beta_4_2 = 0.62517e0_dp
1626 643 : p_3 = 0.10e1_dp
1627 643 : A_3 = 0.16887e-1_dp
1628 643 : alpha_1_3 = 0.11125e0_dp
1629 643 : beta_1_3 = 0.10357e2_dp
1630 643 : beta_2_3 = 0.36231e1_dp
1631 643 : beta_3_3 = 0.88026e0_dp
1632 643 : beta_4_3 = 0.49671e0_dp
1633 :
1634 643 : coeffs = b97_coeffs(param)
1635 643 : c_x_0 = coeffs(1)
1636 643 : c_x_1 = coeffs(2)
1637 643 : c_x_2 = coeffs(3)
1638 643 : c_cab_0 = coeffs(4)
1639 643 : c_cab_1 = coeffs(5)
1640 643 : c_cab_2 = coeffs(6)
1641 643 : c_css_0 = coeffs(7)
1642 643 : c_css_1 = coeffs(8)
1643 643 : c_css_2 = coeffs(9)
1644 :
1645 643 : scale_c = scale_c_in
1646 643 : scale_x = scale_x_in
1647 643 : IF (scale_x == -1.0_dp) scale_x = coeffs(10)
1648 :
1649 643 : gamma_x = 0.004_dp
1650 643 : gamma_c_ss = 0.2_dp
1651 643 : gamma_c_ab = 0.006_dp
1652 :
1653 : SELECT CASE (grad_deriv)
1654 : CASE default
1655 643 : t1 = 3**(0.1e1_dp/0.3e1_dp)
1656 643 : t2 = 4**(0.1e1_dp/0.3e1_dp)
1657 643 : t3 = t2**2
1658 643 : t4 = t1*t3
1659 643 : t6 = (0.1e1_dp/pi)**(0.1e1_dp/0.3e1_dp)
1660 643 : !$OMP DO
1661 : DO ii = 1, npoints
1662 28921000 : my_rhoa = 0.5_dp*MAX(rho_tot(ii), 0.0_dp)
1663 28921000 : my_rhob = my_rhoa
1664 28921000 : rho = my_rhoa + my_rhob
1665 28921000 : IF (rho > epsilon_rho) THEN
1666 15615395 : my_rhoa = MAX(my_rhoa, 0.5_dp*epsilon_rho)
1667 15615395 : my_rhob = MAX(my_rhob, 0.5_dp*epsilon_rho)
1668 15615395 : rho = my_rhoa + my_rhob
1669 15615395 : my_norm_drhoa = 0.5_dp*norm_drho(ii)
1670 15615395 : my_norm_drhob = 0.5_dp*norm_drho(ii)
1671 15615395 : t7 = my_rhoa**(0.1e1_dp/0.3e1_dp)
1672 15615395 : t8 = t7*my_rhoa
1673 15615395 : e_lsda_x_a = -0.3e1_dp/0.8e1_dp*t4*t6*t8
1674 15615395 : t12 = 0.1e1_dp/t8
1675 15615395 : s_a = my_norm_drhoa*t12
1676 15615395 : t13 = s_a**2
1677 15615395 : t14 = gamma_x*t13
1678 15615395 : t15 = 0.1e1_dp + t14
1679 15615395 : t16 = 0.1e1_dp/t15
1680 15615395 : u_x_a = t14*t16
1681 15615395 : t18 = c_x_1 + u_x_a*c_x_2
1682 15615395 : gx_a = c_x_0 + u_x_a*t18
1683 15615395 : t20 = my_rhob**(0.1e1_dp/0.3e1_dp)
1684 15615395 : t21 = t20*my_rhob
1685 15615395 : e_lsda_x_b = -0.3e1_dp/0.8e1_dp*t4*t6*t21
1686 15615395 : t25 = 0.1e1_dp/t21
1687 15615395 : s_b = my_norm_drhob*t25
1688 15615395 : t26 = s_b**2
1689 15615395 : t27 = gamma_x*t26
1690 15615395 : t28 = 0.1e1_dp + t27
1691 15615395 : t29 = 0.1e1_dp/t28
1692 15615395 : u_x_b = t27*t29
1693 15615395 : t31 = c_x_1 + u_x_b*c_x_2
1694 15615395 : gx_b = c_x_0 + u_x_b*t31
1695 15615395 : t33 = my_rhoa - my_rhob
1696 15615395 : t34 = 0.1e1_dp/rho
1697 15615395 : chi = t33*t34
1698 15615395 : t35 = 0.1e1_dp/pi
1699 15615395 : t36 = t35*t34
1700 15615395 : t37 = t36**(0.1e1_dp/0.3e1_dp)
1701 15615395 : rs = t4*t37/0.4e1_dp
1702 15615395 : t40 = 0.1e1_dp + alpha_1_1*rs
1703 15615395 : t42 = 0.1e1_dp/A_1
1704 15615395 : t43 = SQRT(rs)
1705 15615395 : t46 = t43*rs
1706 15615395 : t48 = p_1 + 0.1e1_dp
1707 15615395 : t49 = rs**t48
1708 15615395 : t50 = beta_4_1*t49
1709 15615395 : t51 = beta_1_1*t43 + beta_2_1*rs + beta_3_1*t46 + t50
1710 15615395 : t55 = 0.1e1_dp + t42/t51/0.2e1_dp
1711 15615395 : t56 = LOG(t55)
1712 15615395 : e_c_u_0 = -0.2e1_dp*A_1*t40*t56
1713 15615395 : t60 = 0.1e1_dp + alpha_1_2*rs
1714 15615395 : t62 = 0.1e1_dp/A_2
1715 15615395 : t66 = p_2 + 0.1e1_dp
1716 15615395 : t67 = rs**t66
1717 15615395 : t68 = beta_4_2*t67
1718 15615395 : t69 = beta_1_2*t43 + beta_2_2*rs + beta_3_2*t46 + t68
1719 15615395 : t73 = 0.1e1_dp + t62/t69/0.2e1_dp
1720 15615395 : t74 = LOG(t73)
1721 15615395 : t78 = 0.1e1_dp + alpha_1_3*rs
1722 15615395 : t80 = 0.1e1_dp/A_3
1723 15615395 : t84 = p_3 + 0.1e1_dp
1724 15615395 : t85 = rs**t84
1725 15615395 : t86 = beta_4_3*t85
1726 15615395 : t87 = beta_1_3*t43 + beta_2_3*rs + beta_3_3*t46 + t86
1727 15615395 : t91 = 0.1e1_dp + t80/t87/0.2e1_dp
1728 15615395 : t92 = LOG(t91)
1729 15615395 : alpha_c = 0.2e1_dp*A_3*t78*t92
1730 15615395 : t94 = 2**(0.1e1_dp/0.3e1_dp)
1731 15615395 : t97 = 1/(2*t94 - 2)
1732 15615395 : t98 = 0.1e1_dp + chi
1733 15615395 : t99 = t98**(0.1e1_dp/0.3e1_dp)
1734 15615395 : t101 = 0.1e1_dp - chi
1735 15615395 : t102 = t101**(0.1e1_dp/0.3e1_dp)
1736 15615395 : f = (t99*t98 + t102*t101 - 0.2e1_dp)*t97
1737 15615395 : t105 = alpha_c*f
1738 15615395 : t106 = 0.9e1_dp/0.8e1_dp/t97
1739 15615395 : t107 = chi**2
1740 15615395 : t108 = t107**2
1741 15615395 : t110 = t106*(0.1e1_dp - t108)
1742 15615395 : t112 = -0.2e1_dp*A_2*t60*t74 - e_c_u_0
1743 15615395 : t113 = t112*f
1744 15615395 : epsilon_c_unif = e_c_u_0 + t105*t110 + t113*t108
1745 15615395 : t116 = t35/my_rhoa
1746 15615395 : t117 = t116**(0.1e1_dp/0.3e1_dp)
1747 15615395 : rs_a = t4*t117/0.4e1_dp
1748 15615395 : t120 = 0.1e1_dp + alpha_1_2*rs_a
1749 15615395 : t122 = SQRT(rs_a)
1750 15615395 : t125 = t122*rs_a
1751 15615395 : t127 = rs_a**t66
1752 15615395 : t128 = beta_4_2*t127
1753 15615395 : t129 = beta_1_2*t122 + beta_2_2*rs_a + beta_3_2*t125 + t128
1754 15615395 : t133 = 0.1e1_dp + t62/t129/0.2e1_dp
1755 15615395 : t134 = LOG(t133)
1756 15615395 : epsilon_c_unif_a = -0.2e1_dp*A_2*t120*t134
1757 15615395 : t138 = t35/my_rhob
1758 15615395 : t139 = t138**(0.1e1_dp/0.3e1_dp)
1759 15615395 : rs_b = t4*t139/0.4e1_dp
1760 15615395 : t142 = 0.1e1_dp + alpha_1_2*rs_b
1761 15615395 : t144 = SQRT(rs_b)
1762 15615395 : t147 = t144*rs_b
1763 15615395 : t149 = rs_b**t66
1764 15615395 : t150 = beta_4_2*t149
1765 15615395 : t151 = beta_1_2*t144 + beta_2_2*rs_b + beta_3_2*t147 + t150
1766 15615395 : t155 = 0.1e1_dp + t62/t151/0.2e1_dp
1767 15615395 : t156 = LOG(t155)
1768 15615395 : epsilon_c_unif_b = -0.2e1_dp*A_2*t142*t156
1769 15615395 : s_a_2 = t13
1770 15615395 : s_b_2 = t26
1771 15615395 : s_avg_2 = s_a_2/0.2e1_dp + s_b_2/0.2e1_dp
1772 15615395 : e_lsda_c_a = epsilon_c_unif_a*my_rhoa
1773 15615395 : e_lsda_c_b = epsilon_c_unif_b*my_rhob
1774 15615395 : t160 = gamma_c_ab*s_avg_2
1775 15615395 : t161 = 0.1e1_dp + t160
1776 15615395 : t162 = 0.1e1_dp/t161
1777 15615395 : u_c_ab = t160*t162
1778 15615395 : t163 = gamma_c_ss*s_a_2
1779 15615395 : t164 = 0.1e1_dp + t163
1780 15615395 : t165 = 0.1e1_dp/t164
1781 15615395 : u_c_a = t163*t165
1782 15615395 : t166 = gamma_c_ss*s_b_2
1783 15615395 : t167 = 0.1e1_dp + t166
1784 15615395 : t168 = 0.1e1_dp/t167
1785 15615395 : u_c_b = t166*t168
1786 15615395 : e_lsda_c_ab = epsilon_c_unif*rho - e_lsda_c_a - e_lsda_c_b
1787 15615395 : t170 = c_cab_1 + u_c_ab*c_cab_2
1788 15615395 : gc_ab = c_cab_0 + u_c_ab*t170
1789 15615395 : t173 = c_css_1 + u_c_a*c_css_2
1790 15615395 : gc_a = c_css_0 + u_c_a*t173
1791 15615395 : t176 = c_css_1 + u_c_b*c_css_2
1792 15615395 : gc_b = c_css_0 + u_c_b*t176
1793 :
1794 : exc = scale_x*(e_lsda_x_a*gx_a + e_lsda_x_b*gx_b) + scale_c &
1795 15615395 : *(e_lsda_c_ab*gc_ab + e_lsda_c_a*gc_a + e_lsda_c_b*gc_b)
1796 15615395 : e_0(ii) = e_0(ii) + exc
1797 :
1798 15615395 : IF (grad_deriv /= 0) THEN
1799 :
1800 15615395 : e_lsda_x_arhoa = -t4*t6*t7/0.2e1_dp
1801 15615395 : t186 = my_rhoa**2
1802 15615395 : t188 = 0.1e1_dp/t7/t186
1803 15615395 : s_arhoa = -0.4e1_dp/0.3e1_dp*my_norm_drhoa*t188
1804 15615395 : t191 = gamma_x*s_a
1805 15615395 : t192 = t16*s_arhoa
1806 15615395 : t194 = gamma_x**2
1807 15615395 : t196 = t194*s_a_2*s_a
1808 15615395 : t197 = t15**2
1809 15615395 : t198 = 0.1e1_dp/t197
1810 15615395 : t199 = t198*s_arhoa
1811 15615395 : u_x_arhoa = 0.2e1_dp*t191*t192 - 0.2e1_dp*t196*t199
1812 15615395 : gx_arhoa = u_x_arhoa*t18 + u_x_a*u_x_arhoa*c_x_2
1813 15615395 : t207 = rho**2
1814 15615395 : t208 = 0.1e1_dp/t207
1815 15615395 : t209 = t33*t208
1816 15615395 : chirhoa = t34 - t209
1817 15615395 : t210 = t37**2
1818 15615395 : t212 = 0.1e1_dp/t210*t35
1819 15615395 : rsrhoa = -t4*t212*t208/0.12e2_dp
1820 15615395 : t216 = A_1*alpha_1_1
1821 15615395 : t220 = t51**2
1822 15615395 : t221 = 0.1e1_dp/t220
1823 15615395 : t222 = t40*t221
1824 15615395 : t223 = 0.1e1_dp/t43
1825 15615395 : t224 = beta_1_1*t223
1826 15615395 : t228 = beta_3_1*t43
1827 15615395 : t232 = 0.1e1_dp/rs
1828 : t235 = t224*rsrhoa/0.2e1_dp + beta_2_1*rsrhoa + 0.3e1_dp/ &
1829 15615395 : 0.2e1_dp*t228*rsrhoa + t50*t48*rsrhoa*t232
1830 15615395 : t236 = 0.1e1_dp/t55
1831 15615395 : t237 = t235*t236
1832 15615395 : e_c_u_0rhoa = -0.2e1_dp*t216*rsrhoa*t56 + t222*t237
1833 15615395 : t239 = A_2*alpha_1_2
1834 15615395 : t243 = t69**2
1835 15615395 : t244 = 0.1e1_dp/t243
1836 15615395 : t245 = t60*t244
1837 15615395 : t246 = beta_1_2*t223
1838 15615395 : t250 = beta_3_2*t43
1839 : t256 = t246*rsrhoa/0.2e1_dp + beta_2_2*rsrhoa + 0.3e1_dp/ &
1840 15615395 : 0.2e1_dp*t250*rsrhoa + t68*t66*rsrhoa*t232
1841 15615395 : t257 = 0.1e1_dp/t73
1842 15615395 : t258 = t256*t257
1843 15615395 : e_c_u_1rhoa = -0.2e1_dp*t239*rsrhoa*t74 + t245*t258
1844 15615395 : t260 = A_3*alpha_1_3
1845 15615395 : t264 = t87**2
1846 15615395 : t265 = 0.1e1_dp/t264
1847 15615395 : t266 = t78*t265
1848 15615395 : t267 = beta_1_3*t223
1849 15615395 : t271 = beta_3_3*t43
1850 : t277 = t267*rsrhoa/0.2e1_dp + beta_2_3*rsrhoa + 0.3e1_dp/ &
1851 15615395 : 0.2e1_dp*t271*rsrhoa + t86*t84*rsrhoa*t232
1852 15615395 : t278 = 0.1e1_dp/t91
1853 15615395 : t279 = t277*t278
1854 15615395 : alpha_crhoa = 0.2e1_dp*t260*rsrhoa*t92 - t266*t279
1855 : frhoa = (0.4e1_dp/0.3e1_dp*t99*chirhoa - 0.4e1_dp/0.3e1_dp &
1856 15615395 : *t102*chirhoa)*t97
1857 15615395 : t285 = alpha_crhoa*f
1858 15615395 : t287 = alpha_c*frhoa
1859 15615395 : t289 = t107*chi
1860 15615395 : t290 = t106*t289
1861 15615395 : t291 = t290*chirhoa
1862 15615395 : t293 = 0.4e1_dp*t105*t291
1863 15615395 : t294 = e_c_u_1rhoa - e_c_u_0rhoa
1864 15615395 : t295 = t294*f
1865 15615395 : t297 = t112*frhoa
1866 15615395 : t299 = t289*chirhoa
1867 15615395 : t301 = 0.4e1_dp*t113*t299
1868 : epsilon_c_unifrhoa = e_c_u_0rhoa + t285*t110 + t287*t110 - &
1869 15615395 : t293 + t295*t108 + t297*t108 + t301
1870 15615395 : t302 = t117**2
1871 15615395 : t304 = 0.1e1_dp/t302*t35
1872 15615395 : rs_arhoa = -t4*t304/t186/0.12e2_dp
1873 15615395 : t312 = t129**2
1874 15615395 : t313 = 0.1e1_dp/t312
1875 15615395 : t314 = t120*t313
1876 15615395 : t315 = 0.1e1_dp/t122
1877 15615395 : t316 = beta_1_2*t315
1878 15615395 : t320 = beta_3_2*t122
1879 15615395 : t324 = 0.1e1_dp/rs_a
1880 : t327 = t316*rs_arhoa/0.2e1_dp + beta_2_2*rs_arhoa + 0.3e1_dp &
1881 15615395 : /0.2e1_dp*t320*rs_arhoa + t128*t66*rs_arhoa*t324
1882 15615395 : t328 = 0.1e1_dp/t133
1883 : epsilon_c_unif_arhoa = -0.2e1_dp*t239*rs_arhoa*t134 + t314* &
1884 15615395 : t327*t328
1885 15615395 : s_a_2rhoa = 0.2e1_dp*s_a*s_arhoa
1886 15615395 : s_avg_2rhoa = s_a_2rhoa/0.2e1_dp
1887 15615395 : e_lsda_c_arhoa = epsilon_c_unif_arhoa*my_rhoa + epsilon_c_unif_a
1888 15615395 : t336 = gamma_c_ab**2
1889 15615395 : t337 = t336*s_avg_2
1890 15615395 : t338 = t161**2
1891 15615395 : t339 = 0.1e1_dp/t338
1892 15615395 : u_c_abrhoa = gamma_c_ab*s_avg_2rhoa*t162 - t337*t339*s_avg_2rhoa
1893 15615395 : t344 = gamma_c_ss**2
1894 15615395 : t345 = t344*s_a_2
1895 15615395 : t346 = t164**2
1896 15615395 : t347 = 0.1e1_dp/t346
1897 15615395 : u_c_arhoa = gamma_c_ss*s_a_2rhoa*t165 - t345*t347*s_a_2rhoa
1898 : e_lsda_c_abrhoa = epsilon_c_unifrhoa*rho + epsilon_c_unif - &
1899 15615395 : e_lsda_c_arhoa
1900 15615395 : gc_abrhoa = u_c_abrhoa*t170 + u_c_ab*u_c_abrhoa*c_cab_2
1901 15615395 : gc_arhoa = u_c_arhoa*t173 + u_c_a*u_c_arhoa*c_css_2
1902 :
1903 : exc_rhoa = scale_x*(e_lsda_x_arhoa*gx_a + e_lsda_x_a* &
1904 : gx_arhoa) + scale_c*(e_lsda_c_abrhoa*gc_ab + e_lsda_c_ab* &
1905 15615395 : gc_abrhoa + e_lsda_c_arhoa*gc_a + e_lsda_c_a*gc_arhoa)
1906 15615395 : e_r(ii) = e_r(ii) + 0.5_dp*exc_rhoa
1907 :
1908 15615395 : e_lsda_x_brhob = -t4*t6*t20/0.2e1_dp
1909 15615395 : t365 = my_rhob**2
1910 15615395 : t367 = 0.1e1_dp/t20/t365
1911 15615395 : s_brhob = -0.4e1_dp/0.3e1_dp*my_norm_drhob*t367
1912 15615395 : t370 = gamma_x*s_b
1913 15615395 : t371 = t29*s_brhob
1914 15615395 : t374 = t194*s_b_2*s_b
1915 15615395 : t375 = t28**2
1916 15615395 : t376 = 0.1e1_dp/t375
1917 15615395 : t377 = t376*s_brhob
1918 15615395 : u_x_brhob = 0.2e1_dp*t370*t371 - 0.2e1_dp*t374*t377
1919 15615395 : gx_brhob = u_x_brhob*t31 + u_x_b*u_x_brhob*c_x_2
1920 15615395 : chirhob = -t34 - t209
1921 15615395 : rsrhob = rsrhoa
1922 : t396 = t224*rsrhob/0.2e1_dp + beta_2_1*rsrhob + 0.3e1_dp/ &
1923 15615395 : 0.2e1_dp*t228*rsrhob + t50*t48*rsrhob*t232
1924 15615395 : e_c_u_0rhob = -0.2e1_dp*t216*rsrhob*t56 + t222*t396*t236
1925 : t410 = t246*rsrhob/0.2e1_dp + beta_2_2*rsrhob + 0.3e1_dp/ &
1926 15615395 : 0.2e1_dp*t250*rsrhob + t68*t66*rsrhob*t232
1927 15615395 : e_c_u_1rhob = -0.2e1_dp*t239*rsrhob*t74 + t245*t410*t257
1928 : t424 = t267*rsrhob/0.2e1_dp + beta_2_3*rsrhob + 0.3e1_dp/ &
1929 15615395 : 0.2e1_dp*t271*rsrhob + t86*t84*rsrhob*t232
1930 15615395 : alpha_crhob = 0.2e1_dp*t260*rsrhob*t92 - t266*t424*t278
1931 : frhob = (0.4e1_dp/0.3e1_dp*t99*chirhob - 0.4e1_dp/0.3e1_dp &
1932 15615395 : *t102*chirhob)*t97
1933 15615395 : t431 = alpha_crhob*f
1934 15615395 : t433 = alpha_c*frhob
1935 15615395 : t435 = t290*chirhob
1936 15615395 : t437 = 0.4e1_dp*t105*t435
1937 15615395 : t438 = e_c_u_1rhob - e_c_u_0rhob
1938 15615395 : t439 = t438*f
1939 15615395 : t441 = t112*frhob
1940 15615395 : t443 = t289*chirhob
1941 15615395 : t445 = 0.4e1_dp*t113*t443
1942 : epsilon_c_unifrhob = e_c_u_0rhob + t431*t110 + t433*t110 - &
1943 15615395 : t437 + t439*t108 + t441*t108 + t445
1944 15615395 : t446 = t139**2
1945 15615395 : t448 = 0.1e1_dp/t446*t35
1946 15615395 : rs_brhob = -t4*t448/t365/0.12e2_dp
1947 15615395 : t456 = t151**2
1948 15615395 : t457 = 0.1e1_dp/t456
1949 15615395 : t458 = t142*t457
1950 15615395 : t459 = 0.1e1_dp/t144
1951 15615395 : t460 = beta_1_2*t459
1952 15615395 : t464 = beta_3_2*t144
1953 15615395 : t468 = 0.1e1_dp/rs_b
1954 : t471 = t460*rs_brhob/0.2e1_dp + beta_2_2*rs_brhob + 0.3e1_dp &
1955 15615395 : /0.2e1_dp*rs_brhob*t464 + t150*t66*rs_brhob*t468
1956 15615395 : t472 = 0.1e1_dp/t155
1957 : epsilon_c_unif_brhob = -0.2e1_dp*t239*rs_brhob*t156 + t458* &
1958 15615395 : t471*t472
1959 15615395 : s_b_2rhob = 0.2e1_dp*s_b*s_brhob
1960 15615395 : s_avg_2rhob = s_b_2rhob/0.2e1_dp
1961 15615395 : e_lsda_c_brhob = epsilon_c_unif_brhob*my_rhob + epsilon_c_unif_b
1962 15615395 : t480 = t339*s_avg_2rhob
1963 15615395 : u_c_abrhob = gamma_c_ab*s_avg_2rhob*t162 - t337*t480
1964 15615395 : t484 = t344*s_b_2
1965 15615395 : t485 = t167**2
1966 15615395 : t486 = 0.1e1_dp/t485
1967 15615395 : u_c_brhob = gamma_c_ss*s_b_2rhob*t168 - t484*t486*s_b_2rhob
1968 : e_lsda_c_abrhob = epsilon_c_unifrhob*rho + epsilon_c_unif - &
1969 15615395 : e_lsda_c_brhob
1970 15615395 : gc_abrhob = u_c_abrhob*t170 + u_c_ab*u_c_abrhob*c_cab_2
1971 15615395 : gc_brhob = u_c_brhob*t176 + u_c_b*u_c_brhob*c_css_2
1972 :
1973 : exc_rhob = scale_x*(e_lsda_x_brhob*gx_b + e_lsda_x_b* &
1974 : gx_brhob) + scale_c*(e_lsda_c_abrhob*gc_ab + e_lsda_c_ab* &
1975 15615395 : gc_abrhob + e_lsda_c_brhob*gc_b + e_lsda_c_b*gc_brhob)
1976 15615395 : e_r(ii) = e_r(ii) + 0.5_dp*exc_rhob
1977 :
1978 15615395 : s_anorm_drhoa = t12
1979 : u_x_anorm_drhoa = 0.2e1_dp*t191*t16*s_anorm_drhoa - 0.2e1_dp &
1980 15615395 : *t196*t198*s_anorm_drhoa
1981 15615395 : gx_anorm_drhoa = u_x_anorm_drhoa*t18 + u_x_a*u_x_anorm_drhoa*c_x_2
1982 15615395 : s_a_2norm_drhoa = 0.2e1_dp*s_a*s_anorm_drhoa
1983 15615395 : s_avg_2norm_drhoa = s_a_2norm_drhoa/0.2e1_dp
1984 15615395 : t512 = t339*s_avg_2norm_drhoa
1985 15615395 : u_c_abnorm_drhoa = gamma_c_ab*s_avg_2norm_drhoa*t162 - t337*t512
1986 15615395 : t516 = t347*s_a_2norm_drhoa
1987 15615395 : u_c_anorm_drhoa = gamma_c_ss*s_a_2norm_drhoa*t165 - t345*t516
1988 : gc_abnorm_drhoa = u_c_abnorm_drhoa*t170 + u_c_ab* &
1989 15615395 : u_c_abnorm_drhoa*c_cab_2
1990 : gc_anorm_drhoa = u_c_anorm_drhoa*t173 + u_c_a*u_c_anorm_drhoa &
1991 15615395 : *c_css_2
1992 :
1993 : exc_norm_drhoa = scale_x*e_lsda_x_a*gx_anorm_drhoa + scale_c* &
1994 15615395 : (e_lsda_c_ab*gc_abnorm_drhoa + e_lsda_c_a*gc_anorm_drhoa)
1995 15615395 : e_ndr(ii) = e_ndr(ii) + 0.5_dp*exc_norm_drhoa
1996 :
1997 15615395 : s_bnorm_drhob = t25
1998 : u_x_bnorm_drhob = 0.2e1_dp*t370*t29*s_bnorm_drhob - 0.2e1_dp &
1999 15615395 : *t374*t376*s_bnorm_drhob
2000 15615395 : gx_bnorm_drhob = u_x_bnorm_drhob*t31 + u_x_b*u_x_bnorm_drhob*c_x_2
2001 15615395 : s_b_2norm_drhob = 0.2e1_dp*s_b*s_bnorm_drhob
2002 15615395 : s_avg_2norm_drhob = s_b_2norm_drhob/0.2e1_dp
2003 15615395 : t539 = t339*s_avg_2norm_drhob
2004 15615395 : u_c_abnorm_drhob = gamma_c_ab*s_avg_2norm_drhob*t162 - t337*t539
2005 15615395 : t543 = t486*s_b_2norm_drhob
2006 15615395 : u_c_bnorm_drhob = gamma_c_ss*s_b_2norm_drhob*t168 - t484*t543
2007 : gc_abnorm_drhob = u_c_abnorm_drhob*t170 + u_c_ab* &
2008 15615395 : u_c_abnorm_drhob*c_cab_2
2009 : gc_bnorm_drhob = u_c_bnorm_drhob*t176 + u_c_b*u_c_bnorm_drhob &
2010 15615395 : *c_css_2
2011 :
2012 : exc_norm_drhob = scale_x*e_lsda_x_b*gx_bnorm_drhob + scale_c* &
2013 15615395 : (e_lsda_c_ab*gc_abnorm_drhob + e_lsda_c_b*gc_bnorm_drhob)
2014 15615395 : e_ndr(ii) = e_ndr(ii) + 0.5_dp*exc_norm_drhob
2015 :
2016 15615395 : IF (grad_deriv > 1) THEN
2017 0 : t555 = t7**2
2018 0 : t560 = t186*my_rhoa
2019 0 : s_arhoarhoa = 0.28e2_dp/0.9e1_dp*my_norm_drhoa/t7/t560
2020 0 : t564 = s_arhoa**2
2021 0 : t568 = t194*s_a_2
2022 0 : t575 = t194*gamma_x
2023 0 : t576 = s_a_2**2
2024 0 : t577 = t575*t576
2025 0 : t579 = 0.1e1_dp/t197/t15
2026 : u_x_arhoarhoa = 0.2e1_dp*gamma_x*t564*t16 - 0.10e2_dp*t568 &
2027 : *t198*t564 + 0.2e1_dp*t191*t16*s_arhoarhoa + 0.8e1_dp* &
2028 0 : t577*t579*t564 - 0.2e1_dp*t196*t198*s_arhoarhoa
2029 0 : u_x_a1rhoa = u_x_arhoa
2030 0 : t600 = 0.1e1_dp/t207/rho
2031 0 : t601 = t33*t600
2032 0 : chirhoarhoa = -0.2e1_dp*t208 + 0.2e1_dp*t601
2033 0 : t605 = 0.3141592654e1_dp**2
2034 0 : t606 = 0.1e1_dp/t605
2035 0 : t608 = t207**2
2036 : rsrhoarhoa = -t4/t210/t36*t606/t608/0.18e2_dp + &
2037 0 : t4*t212*t600/0.6e1_dp
2038 0 : t619 = alpha_1_1*rsrhoa
2039 0 : t621 = t221*t235*t236
2040 0 : t626 = t40/t220/t51
2041 0 : t627 = t235**2
2042 0 : t631 = 0.1e1_dp/t46
2043 0 : t632 = beta_1_1*t631
2044 0 : t633 = rsrhoa**2
2045 0 : t639 = beta_3_1*t223
2046 0 : t644 = t48**2
2047 0 : t646 = rs**2
2048 0 : t647 = 0.1e1_dp/t646
2049 0 : t659 = t220**2
2050 0 : t661 = t40/t659
2051 0 : t662 = t55**2
2052 0 : t663 = 0.1e1_dp/t662
2053 : e_c_u_0rhoarhoa = -0.2e1_dp*t216*rsrhoarhoa*t56 + 0.2e1_dp* &
2054 : t619*t621 - 0.2e1_dp*t626*t627*t236 + t222*(-t632*t633 &
2055 : /0.4e1_dp + t224*rsrhoarhoa/0.2e1_dp + beta_2_1*rsrhoarhoa + &
2056 : 0.3e1_dp/0.4e1_dp*t639*t633 + 0.3e1_dp/0.2e1_dp*t228* &
2057 : rsrhoarhoa + t50*t644*t633*t647 + t50*t48*rsrhoarhoa* &
2058 : t232 - t50*t48*t633*t647)*t236 + t661*t627*t663*t42/ &
2059 0 : 0.2e1_dp
2060 0 : e_c_u_01rhoa = e_c_u_0rhoa
2061 0 : t671 = alpha_1_2*rsrhoa
2062 0 : t673 = t244*t256*t257
2063 0 : t678 = t60/t243/t69
2064 0 : t679 = t256**2
2065 0 : t683 = beta_1_2*t631
2066 0 : t689 = beta_3_2*t223
2067 0 : t694 = t66**2
2068 0 : t707 = t243**2
2069 0 : t709 = t60/t707
2070 0 : t710 = t73**2
2071 0 : t711 = 0.1e1_dp/t710
2072 0 : t719 = alpha_1_3*rsrhoa
2073 0 : t721 = t265*t277*t278
2074 0 : t726 = t78/t264/t87
2075 0 : t727 = t277**2
2076 0 : t731 = beta_1_3*t631
2077 0 : t737 = beta_3_3*t223
2078 0 : t742 = t84**2
2079 0 : t755 = t264**2
2080 0 : t757 = t78/t755
2081 0 : t758 = t91**2
2082 0 : t759 = 0.1e1_dp/t758
2083 0 : alpha_c1rhoa = alpha_crhoa
2084 0 : t764 = t99**2
2085 0 : t765 = 0.1e1_dp/t764
2086 0 : t766 = chirhoa**2
2087 0 : t771 = t102**2
2088 0 : t772 = 0.1e1_dp/t771
2089 : frhoarhoa = (0.4e1_dp/0.9e1_dp*t765*t766 + 0.4e1_dp/ &
2090 : 0.3e1_dp*t99*chirhoarhoa + 0.4e1_dp/0.9e1_dp*t772*t766 - &
2091 0 : 0.4e1_dp/0.3e1_dp*t102*chirhoarhoa)*t97
2092 0 : f1rhoa = frhoa
2093 0 : t790 = alpha_c1rhoa*f
2094 0 : t793 = alpha_c*f1rhoa
2095 0 : t796 = t106*t107
2096 0 : t811 = e_c_u_1rhoa - e_c_u_01rhoa
2097 0 : t818 = t811*f
2098 0 : t821 = t112*f1rhoa
2099 : t830 = -0.4e1_dp*t105*t290*chirhoarhoa + (-0.2e1_dp*t239* &
2100 : rsrhoarhoa*t74 + 0.2e1_dp*t671*t673 - 0.2e1_dp*t678*t679 &
2101 : *t257 + t245*(-t683*t633/0.4e1_dp + t246*rsrhoarhoa/ &
2102 : 0.2e1_dp + beta_2_2*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t689*t633 &
2103 : + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhoa + t68*t694*t633* &
2104 : t647 + t68*t66*rsrhoarhoa*t232 - t68*t66*t633*t647)* &
2105 : t257 + t709*t679*t711*t62/0.2e1_dp - e_c_u_0rhoarhoa)*f* &
2106 : t108 + t294*f1rhoa*t108 + 0.4e1_dp*t295*t299 + t811*frhoa &
2107 : *t108 + t112*frhoarhoa*t108 + 0.4e1_dp*t297*t299 + 0.4e1_dp &
2108 : *t818*t299 + 0.4e1_dp*t821*t299 + 0.12e2_dp*t113*t107* &
2109 0 : t766 + 0.4e1_dp*t113*t289*chirhoarhoa
2110 : epsilon_c_unif1rhoa = e_c_u_01rhoa + t790*t110 + t793*t110 - &
2111 0 : t293 + t818*t108 + t821*t108 + t301
2112 0 : t838 = t186**2
2113 : rs_arhoarhoa = -t4/t302/t116*t606/t838/0.18e2_dp + &
2114 0 : t4*t304/t560/0.6e1_dp
2115 0 : t858 = t327**2
2116 0 : t864 = rs_arhoa**2
2117 0 : t876 = rs_a**2
2118 0 : t877 = 0.1e1_dp/t876
2119 0 : t889 = t312**2
2120 0 : t892 = t133**2
2121 0 : epsilon_c_unif_a1rhoa = epsilon_c_unif_arhoa
2122 0 : s_a_2rhoarhoa = 0.2e1_dp*t564 + 0.2e1_dp*s_a*s_arhoarhoa
2123 0 : s_a_21rhoa = s_a_2rhoa
2124 0 : s_avg_2rhoarhoa = s_a_2rhoarhoa/0.2e1_dp
2125 0 : s_avg_21rhoa = s_a_21rhoa/0.2e1_dp
2126 : e_lsda_c_arhoarhoa = (-0.2e1_dp*t239*rs_arhoarhoa*t134 + &
2127 : 0.2e1_dp*alpha_1_2*rs_arhoa*t313*t327*t328 - 0.2e1_dp* &
2128 : t120/t312/t129*t858*t328 + t314*(-beta_1_2/t125*t864/ &
2129 : 0.4e1_dp + t316*rs_arhoarhoa/0.2e1_dp + beta_2_2*rs_arhoarhoa &
2130 : + 0.3e1_dp/0.4e1_dp*beta_3_2*t315*t864 + 0.3e1_dp/ &
2131 : 0.2e1_dp*t320*rs_arhoarhoa + t128*t694*t864*t877 + t128* &
2132 : t66*rs_arhoarhoa*t324 - t128*t66*t864*t877)*t328 + t120 &
2133 : /t889*t858/t892*t62/0.2e1_dp)*my_rhoa + epsilon_c_unif_arhoa &
2134 0 : + epsilon_c_unif_a1rhoa
2135 0 : e_lsda_c_a1rhoa = epsilon_c_unif_a1rhoa*my_rhoa + epsilon_c_unif_a
2136 0 : t906 = t336*s_avg_2rhoa
2137 0 : t907 = t339*s_avg_21rhoa
2138 0 : t911 = t336*gamma_c_ab*s_avg_2
2139 0 : t913 = 0.1e1_dp/t338/t161
2140 0 : t914 = t913*s_avg_2rhoa
2141 : u_c_abrhoarhoa = gamma_c_ab*s_avg_2rhoarhoa*t162 - 0.2e1_dp* &
2142 : t906*t907 + 0.2e1_dp*t911*t914*s_avg_21rhoa - t337*t339* &
2143 0 : s_avg_2rhoarhoa
2144 0 : u_c_ab1rhoa = gamma_c_ab*s_avg_21rhoa*t162 - t337*t907
2145 0 : t925 = t344*s_a_2rhoa
2146 0 : t926 = t347*s_a_21rhoa
2147 0 : t929 = t344*gamma_c_ss
2148 0 : t930 = t929*s_a_2
2149 0 : t932 = 0.1e1_dp/t346/t164
2150 0 : t933 = t932*s_a_2rhoa
2151 : u_c_arhoarhoa = gamma_c_ss*s_a_2rhoarhoa*t165 - 0.2e1_dp* &
2152 : t925*t926 + 0.2e1_dp*t930*t933*s_a_21rhoa - t345*t347* &
2153 0 : s_a_2rhoarhoa
2154 0 : u_c_a1rhoa = gamma_c_ss*s_a_21rhoa*t165 - t345*t926
2155 :
2156 : exc_rhoa_rhoa = scale_x*(-t4*t6/t555*gx_a/0.6e1_dp &
2157 : + e_lsda_x_arhoa*(u_x_a1rhoa*t18 + u_x_a*u_x_a1rhoa*c_x_2) &
2158 : + e_lsda_x_arhoa*gx_arhoa + e_lsda_x_a*(u_x_arhoarhoa*t18 + &
2159 : 0.2e1_dp*u_x_arhoa*u_x_a1rhoa*c_x_2 + u_x_a*u_x_arhoarhoa* &
2160 : c_x_2)) + scale_c*(((e_c_u_0rhoarhoa + (0.2e1_dp*t260* &
2161 : rsrhoarhoa*t92 - 0.2e1_dp*t719*t721 + 0.2e1_dp*t726*t727* &
2162 : t278 - t266*(-t731*t633/0.4e1_dp + t267*rsrhoarhoa/ &
2163 : 0.2e1_dp + beta_2_3*rsrhoarhoa + 0.3e1_dp/0.4e1_dp*t737*t633 &
2164 : + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhoa + t86*t742*t633* &
2165 : t647 + t86*t84*rsrhoarhoa*t232 - t86*t84*t633*t647)* &
2166 : t278 - t757*t727*t759*t80/0.2e1_dp)*f*t110 + alpha_crhoa &
2167 : *f1rhoa*t110 - 0.4e1_dp*t285*t291 + alpha_c1rhoa*frhoa* &
2168 : t110 + alpha_c*frhoarhoa*t110 - 0.4e1_dp*t287*t291 - &
2169 : 0.4e1_dp*t790*t291 - 0.4e1_dp*t793*t291 - 0.12e2_dp*t105* &
2170 : t796*t766 + t830)*rho + epsilon_c_unifrhoa + &
2171 : epsilon_c_unif1rhoa - e_lsda_c_arhoarhoa)*gc_ab + e_lsda_c_abrhoa &
2172 : *(u_c_ab1rhoa*t170 + u_c_ab*u_c_ab1rhoa*c_cab_2) + ( &
2173 : epsilon_c_unif1rhoa*rho + epsilon_c_unif - e_lsda_c_a1rhoa)* &
2174 : gc_abrhoa + e_lsda_c_ab*(u_c_abrhoarhoa*t170 + 0.2e1_dp* &
2175 : u_c_abrhoa*u_c_ab1rhoa*c_cab_2 + u_c_ab*u_c_abrhoarhoa* &
2176 : c_cab_2) + e_lsda_c_arhoarhoa*gc_a + e_lsda_c_arhoa*(u_c_a1rhoa &
2177 : *t173 + u_c_a*u_c_a1rhoa*c_css_2) + e_lsda_c_a1rhoa*gc_arhoa &
2178 : + e_lsda_c_a*(u_c_arhoarhoa*t173 + 0.2e1_dp*u_c_arhoa* &
2179 0 : u_c_a1rhoa*c_css_2 + u_c_a*u_c_arhoarhoa*c_css_2))
2180 0 : e_r_r(ii) = e_r_r(ii) + 0.5_dp*0.5_dp*exc_rhoa_rhoa
2181 :
2182 0 : chirhoarhob = 0.2e1_dp*t601
2183 0 : rsrhoarhob = rsrhoarhoa
2184 0 : t974 = t221*t396*t236
2185 0 : t976 = alpha_1_1*rsrhob
2186 0 : t981 = rsrhoa*rsrhob
2187 0 : t993 = rsrhob*t647*rsrhoa
2188 : e_c_u_0rhoarhob = -0.2e1_dp*t216*rsrhoarhob*t56 + t619* &
2189 : t974 + t976*t621 - 0.2e1_dp*t626*t237*t396 + t222*(-t632* &
2190 : t981/0.4e1_dp + t224*rsrhoarhob/0.2e1_dp + beta_2_1* &
2191 : rsrhoarhob + 0.3e1_dp/0.4e1_dp*t639*t981 + 0.3e1_dp/0.2e1_dp &
2192 : *t228*rsrhoarhob + t50*t644*t993 + t50*t48*rsrhoarhob* &
2193 : t232 - t50*t48*t993)*t236 + t661*t235*t663*t42*t396/ &
2194 0 : 0.2e1_dp
2195 0 : t1012 = t244*t410*t257
2196 0 : t1014 = alpha_1_2*rsrhob
2197 0 : t1047 = t265*t424*t278
2198 0 : t1049 = alpha_1_3*rsrhob
2199 : frhoarhob = (0.4e1_dp/0.9e1_dp*t765*chirhoa*chirhob + &
2200 : 0.4e1_dp/0.3e1_dp*t99*chirhoarhob + 0.4e1_dp/0.9e1_dp*t772 &
2201 : *chirhoa*chirhob - 0.4e1_dp/0.3e1_dp*t102*chirhoarhob)* &
2202 0 : t97
2203 0 : t1107 = t107*chirhoa*chirhob
2204 : t1136 = -0.4e1_dp*t105*t290*chirhoarhob + (-0.2e1_dp*t239 &
2205 : *rsrhoarhob*t74 + t671*t1012 + t1014*t673 - 0.2e1_dp*t678* &
2206 : t258*t410 + t245*(-t683*t981/0.4e1_dp + t246*rsrhoarhob/ &
2207 : 0.2e1_dp + beta_2_2*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t689* &
2208 : t981 + 0.3e1_dp/0.2e1_dp*t250*rsrhoarhob + t68*t694*t993 + &
2209 : t68*t66*rsrhoarhob*t232 - t68*t66*t993)*t257 + t709* &
2210 : t256*t711*t62*t410/0.2e1_dp - e_c_u_0rhoarhob)*f*t108 + &
2211 : t294*frhob*t108 + 0.4e1_dp*t295*t443 + t438*frhoa*t108 + &
2212 : t112*frhoarhob*t108 + 0.4e1_dp*t297*t443 + 0.4e1_dp*t439 &
2213 : *t299 + 0.4e1_dp*t441*t299 + 0.12e2_dp*t113*t1107 + &
2214 0 : 0.4e1_dp*t113*t289*chirhoarhob
2215 : u_c_abrhoarhob = -0.2e1_dp*t906*t480 + 0.2e1_dp*t911*t914 &
2216 0 : *s_avg_2rhob
2217 :
2218 : exc_rhoa_rhob = scale_c*(((e_c_u_0rhoarhob + (0.2e1_dp*t260* &
2219 : rsrhoarhob*t92 - t719*t1047 - t1049*t721 + 0.2e1_dp*t726* &
2220 : t279*t424 - t266*(-t731*t981/0.4e1_dp + t267*rsrhoarhob/ &
2221 : 0.2e1_dp + beta_2_3*rsrhoarhob + 0.3e1_dp/0.4e1_dp*t737*t981 &
2222 : + 0.3e1_dp/0.2e1_dp*t271*rsrhoarhob + t86*t742*t993 + t86 &
2223 : *t84*rsrhoarhob*t232 - t86*t84*t993)*t278 - t757*t277 &
2224 : *t759*t80*t424/0.2e1_dp)*f*t110 + alpha_crhoa*frhob* &
2225 : t110 - 0.4e1_dp*t285*t435 + alpha_crhob*frhoa*t110 + alpha_c &
2226 : *frhoarhob*t110 - 0.4e1_dp*t287*t435 - 0.4e1_dp*t431* &
2227 : t291 - 0.4e1_dp*t433*t291 - 0.12e2_dp*t105*t106*t1107 + &
2228 : t1136)*rho + epsilon_c_unifrhoa + epsilon_c_unifrhob)*gc_ab + &
2229 : e_lsda_c_abrhoa*gc_abrhob + e_lsda_c_abrhob*gc_abrhoa + &
2230 : e_lsda_c_ab*(u_c_abrhoarhob*t170 + 0.2e1_dp*u_c_abrhoa* &
2231 0 : u_c_abrhob*c_cab_2 + u_c_ab*u_c_abrhoarhob*c_cab_2))
2232 0 : e_r_r(ii) = e_r_r(ii) + 0.5_dp*exc_rhoa_rhob
2233 :
2234 0 : t1152 = t20**2
2235 0 : t1157 = t365*my_rhob
2236 0 : s_brhobrhob = 0.28e2_dp/0.9e1_dp*my_norm_drhob/t20/t1157
2237 0 : t1161 = s_brhob**2
2238 0 : t1165 = t194*s_b_2
2239 0 : t1172 = s_b_2**2
2240 0 : t1173 = t575*t1172
2241 0 : t1175 = 0.1e1_dp/t375/t28
2242 : u_x_brhobrhob = 0.2e1_dp*gamma_x*t1161*t29 - 0.10e2_dp* &
2243 : t1165*t376*t1161 + 0.2e1_dp*t370*t29*s_brhobrhob + &
2244 : 0.8e1_dp*t1173*t1175*t1161 - 0.2e1_dp*t374*t376* &
2245 0 : s_brhobrhob
2246 0 : u_x_b1rhob = u_x_brhob
2247 0 : chirhobrhob = 0.2e1_dp*t208 + 0.2e1_dp*t601
2248 0 : rsrhobrhob = rsrhoarhob
2249 0 : t1201 = t396**2
2250 0 : t1205 = rsrhob**2
2251 : e_c_u_0rhobrhob = -0.2e1_dp*t216*rsrhobrhob*t56 + 0.2e1_dp* &
2252 : t976*t974 - 0.2e1_dp*t626*t1201*t236 + t222*(-t632* &
2253 : t1205/0.4e1_dp + t224*rsrhobrhob/0.2e1_dp + beta_2_1* &
2254 : rsrhobrhob + 0.3e1_dp/0.4e1_dp*t639*t1205 + 0.3e1_dp/ &
2255 : 0.2e1_dp*t228*rsrhobrhob + t50*t644*t1205*t647 + t50*t48 &
2256 : *rsrhobrhob*t232 - t50*t48*t1205*t647)*t236 + t661* &
2257 0 : t1201*t663*t42/0.2e1_dp
2258 0 : e_c_u_01rhob = e_c_u_0rhob
2259 0 : t1236 = t410**2
2260 0 : t1270 = t424**2
2261 0 : alpha_c1rhob = alpha_crhob
2262 0 : t1299 = chirhob**2
2263 : frhobrhob = (0.4e1_dp/0.9e1_dp*t765*t1299 + 0.4e1_dp/ &
2264 : 0.3e1_dp*t99*chirhobrhob + 0.4e1_dp/0.9e1_dp*t772*t1299 - &
2265 0 : 0.4e1_dp/0.3e1_dp*t102*chirhobrhob)*t97
2266 0 : f1rhob = frhob
2267 0 : t1321 = alpha_c1rhob*f
2268 0 : t1324 = alpha_c*f1rhob
2269 0 : t1341 = e_c_u_1rhob - e_c_u_01rhob
2270 0 : t1348 = t1341*f
2271 0 : t1351 = t112*f1rhob
2272 : t1360 = -0.4e1_dp*t105*t290*chirhobrhob + (-0.2e1_dp*t239 &
2273 : *rsrhobrhob*t74 + 0.2e1_dp*t1014*t1012 - 0.2e1_dp*t678* &
2274 : t1236*t257 + t245*(-t683*t1205/0.4e1_dp + t246*rsrhobrhob &
2275 : /0.2e1_dp + beta_2_2*rsrhobrhob + 0.3e1_dp/0.4e1_dp*t689* &
2276 : t1205 + 0.3e1_dp/0.2e1_dp*t250*rsrhobrhob + t68*t694*t1205 &
2277 : *t647 + t68*t66*rsrhobrhob*t232 - t68*t66*t1205*t647) &
2278 : *t257 + t709*t1236*t711*t62/0.2e1_dp - e_c_u_0rhobrhob)*f &
2279 : *t108 + t438*f1rhob*t108 + 0.4e1_dp*t439*t443 + t1341* &
2280 : frhob*t108 + t112*frhobrhob*t108 + 0.4e1_dp*t441*t443 + &
2281 : 0.4e1_dp*t1348*t443 + 0.4e1_dp*t1351*t443 + 0.12e2_dp*t113 &
2282 0 : *t107*t1299 + 0.4e1_dp*t113*t289*chirhobrhob
2283 : epsilon_c_unif1rhob = e_c_u_01rhob + t1321*t110 + t1324*t110 - &
2284 0 : t437 + t1348*t108 + t1351*t108 + t445
2285 0 : t1368 = t365**2
2286 : rs_brhobrhob = -t4/t446/t138*t606/t1368/0.18e2_dp &
2287 0 : + t4*t448/t1157/0.6e1_dp
2288 0 : t1388 = t471**2
2289 0 : t1394 = rs_brhob**2
2290 0 : t1406 = rs_b**2
2291 0 : t1407 = 0.1e1_dp/t1406
2292 0 : t1419 = t456**2
2293 0 : t1422 = t155**2
2294 0 : epsilon_c_unif_b1rhob = epsilon_c_unif_brhob
2295 0 : s_b_2rhobrhob = 0.2e1_dp*t1161 + 0.2e1_dp*s_b*s_brhobrhob
2296 0 : s_b_21rhob = s_b_2rhob
2297 0 : s_avg_2rhobrhob = s_b_2rhobrhob/0.2e1_dp
2298 0 : s_avg_21rhob = s_b_21rhob/0.2e1_dp
2299 : e_lsda_c_brhobrhob = (-0.2e1_dp*t239*rs_brhobrhob*t156 + &
2300 : 0.2e1_dp*alpha_1_2*rs_brhob*t457*t471*t472 - 0.2e1_dp* &
2301 : t142/t456/t151*t1388*t472 + t458*(-beta_1_2/t147*t1394 &
2302 : /0.4e1_dp + t460*rs_brhobrhob/0.2e1_dp + beta_2_2* &
2303 : rs_brhobrhob + 0.3e1_dp/0.4e1_dp*beta_3_2*t459*t1394 + &
2304 : 0.3e1_dp/0.2e1_dp*t464*rs_brhobrhob + t150*t694*t1394* &
2305 : t1407 + t150*t66*rs_brhobrhob*t468 - t150*t66*t1394* &
2306 : t1407)*t472 + t142/t1419*t1388/t1422*t62/0.2e1_dp)* &
2307 0 : my_rhob + epsilon_c_unif_brhob + epsilon_c_unif_b1rhob
2308 0 : e_lsda_c_b1rhob = epsilon_c_unif_b1rhob*my_rhob + epsilon_c_unif_b
2309 0 : t1436 = t336*s_avg_2rhob
2310 0 : t1437 = t339*s_avg_21rhob
2311 0 : t1440 = t913*s_avg_2rhob
2312 : u_c_abrhobrhob = gamma_c_ab*s_avg_2rhobrhob*t162 - 0.2e1_dp* &
2313 : t1436*t1437 + 0.2e1_dp*t911*t1440*s_avg_21rhob - t337*t339 &
2314 0 : *s_avg_2rhobrhob
2315 0 : u_c_ab1rhob = gamma_c_ab*s_avg_21rhob*t162 - t337*t1437
2316 0 : t1451 = t344*s_b_2rhob
2317 0 : t1452 = t486*s_b_21rhob
2318 0 : t1455 = t929*s_b_2
2319 0 : t1457 = 0.1e1_dp/t485/t167
2320 0 : t1458 = t1457*s_b_2rhob
2321 : u_c_brhobrhob = gamma_c_ss*s_b_2rhobrhob*t168 - 0.2e1_dp* &
2322 : t1451*t1452 + 0.2e1_dp*t1455*t1458*s_b_21rhob - t484*t486 &
2323 0 : *s_b_2rhobrhob
2324 0 : u_c_b1rhob = gamma_c_ss*s_b_21rhob*t168 - t484*t1452
2325 :
2326 : exc_rhob_rhob = scale_x*(-t4*t6/t1152*gx_b/ &
2327 : 0.6e1_dp + e_lsda_x_brhob*(u_x_b1rhob*t31 + u_x_b*u_x_b1rhob* &
2328 : c_x_2) + e_lsda_x_brhob*gx_brhob + e_lsda_x_b*(u_x_brhobrhob* &
2329 : t31 + 0.2e1_dp*u_x_brhob*u_x_b1rhob*c_x_2 + u_x_b* &
2330 : u_x_brhobrhob*c_x_2)) + scale_c*(((e_c_u_0rhobrhob + (0.2e1_dp* &
2331 : t260*rsrhobrhob*t92 - 0.2e1_dp*t1049*t1047 + 0.2e1_dp* &
2332 : t726*t1270*t278 - t266*(-t731*t1205/0.4e1_dp + t267* &
2333 : rsrhobrhob/0.2e1_dp + beta_2_3*rsrhobrhob + 0.3e1_dp/0.4e1_dp &
2334 : *t737*t1205 + 0.3e1_dp/0.2e1_dp*t271*rsrhobrhob + t86* &
2335 : t742*t1205*t647 + t86*t84*rsrhobrhob*t232 - t86*t84* &
2336 : t1205*t647)*t278 - t757*t1270*t759*t80/0.2e1_dp)*f* &
2337 : t110 + alpha_crhob*f1rhob*t110 - 0.4e1_dp*t431*t435 + &
2338 : alpha_c1rhob*frhob*t110 + alpha_c*frhobrhob*t110 - 0.4e1_dp &
2339 : *t433*t435 - 0.4e1_dp*t1321*t435 - 0.4e1_dp*t1324*t435 - &
2340 : 0.12e2_dp*t105*t796*t1299 + t1360)*rho + epsilon_c_unifrhob &
2341 : + epsilon_c_unif1rhob - e_lsda_c_brhobrhob)*gc_ab + &
2342 : e_lsda_c_abrhob*(u_c_ab1rhob*t170 + u_c_ab*u_c_ab1rhob* &
2343 : c_cab_2) + (epsilon_c_unif1rhob*rho + epsilon_c_unif - &
2344 : e_lsda_c_b1rhob)*gc_abrhob + e_lsda_c_ab*(u_c_abrhobrhob*t170 &
2345 : + 0.2e1_dp*u_c_abrhob*u_c_ab1rhob*c_cab_2 + u_c_ab* &
2346 : u_c_abrhobrhob*c_cab_2) + e_lsda_c_brhobrhob*gc_b + &
2347 : e_lsda_c_brhob*(u_c_b1rhob*t176 + u_c_b*u_c_b1rhob*c_css_2) &
2348 : + e_lsda_c_b1rhob*gc_brhob + e_lsda_c_b*(u_c_brhobrhob*t176 + &
2349 : 0.2e1_dp*u_c_brhob*u_c_b1rhob*c_css_2 + u_c_b*u_c_brhobrhob &
2350 0 : *c_css_2))
2351 0 : e_r_r(ii) = e_r_r(ii) + 0.5_dp*0.5_dp*exc_rhob_rhob
2352 :
2353 0 : s_arhoanorm_drhoa = -0.4e1_dp/0.3e1_dp*t188
2354 : u_x_arhoanorm_drhoa = 0.2e1_dp*gamma_x*s_anorm_drhoa*t192 - &
2355 : 0.10e2_dp*t568*t199*s_anorm_drhoa + 0.2e1_dp*t191*t16* &
2356 : s_arhoanorm_drhoa + 0.8e1_dp*t577*t579*s_arhoa*s_anorm_drhoa &
2357 0 : - 0.2e1_dp*t196*t198*s_arhoanorm_drhoa
2358 : s_a_2rhoanorm_drhoa = 0.2e1_dp*s_anorm_drhoa*s_arhoa + &
2359 0 : 0.2e1_dp*s_a*s_arhoanorm_drhoa
2360 0 : s_avg_2rhoanorm_drhoa = s_a_2rhoanorm_drhoa/0.2e1_dp
2361 : u_c_abrhoanorm_drhoa = gamma_c_ab*s_avg_2rhoanorm_drhoa*t162 - &
2362 : 0.2e1_dp*t906*t512 + 0.2e1_dp*t911*t914*s_avg_2norm_drhoa &
2363 0 : - t337*t339*s_avg_2rhoanorm_drhoa
2364 : u_c_arhoanorm_drhoa = gamma_c_ss*s_a_2rhoanorm_drhoa*t165 - &
2365 : 0.2e1_dp*t925*t516 + 0.2e1_dp*t930*t933*s_a_2norm_drhoa - &
2366 0 : t345*t347*s_a_2rhoanorm_drhoa
2367 :
2368 : exc_rhoa_norm_drhoa = scale_x*(e_lsda_x_arhoa*gx_anorm_drhoa + &
2369 : e_lsda_x_a*(u_x_arhoanorm_drhoa*t18 + 0.2e1_dp*u_x_arhoa* &
2370 : u_x_anorm_drhoa*c_x_2 + u_x_a*u_x_arhoanorm_drhoa*c_x_2)) + &
2371 : scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhoa + e_lsda_c_ab*( &
2372 : u_c_abrhoanorm_drhoa*t170 + 0.2e1_dp*u_c_abrhoa* &
2373 : u_c_abnorm_drhoa*c_cab_2 + u_c_ab*u_c_abrhoanorm_drhoa*c_cab_2 &
2374 : ) + e_lsda_c_arhoa*gc_anorm_drhoa + e_lsda_c_a*( &
2375 : u_c_arhoanorm_drhoa*t173 + 0.2e1_dp*u_c_arhoa*u_c_anorm_drhoa &
2376 0 : *c_css_2 + u_c_a*u_c_arhoanorm_drhoa*c_css_2))
2377 0 : e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhoa_norm_drhoa
2378 :
2379 : u_c_abrhobnorm_drhoa = -0.2e1_dp*t1436*t512 + 0.2e1_dp*t911 &
2380 0 : *t1440*s_avg_2norm_drhoa
2381 :
2382 : exc_rhob_norm_drhoa = scale_c*(e_lsda_c_abrhob*gc_abnorm_drhoa &
2383 : + e_lsda_c_ab*(u_c_abrhobnorm_drhoa*t170 + 0.2e1_dp* &
2384 : u_c_abrhob*u_c_abnorm_drhoa*c_cab_2 + u_c_ab* &
2385 0 : u_c_abrhobnorm_drhoa*c_cab_2))
2386 0 : e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhob_norm_drhoa
2387 :
2388 0 : t1571 = s_anorm_drhoa**2
2389 : u_x_anorm_drhoanorm_drhoa = 0.2e1_dp*gamma_x*t1571*t16 - &
2390 0 : 0.10e2_dp*t568*t198*t1571 + 0.8e1_dp*t577*t579*t1571
2391 0 : s_a_2norm_drhoanorm_drhoa = 0.2e1_dp*t1571
2392 0 : s_a_21norm_drhoa = s_a_2norm_drhoa
2393 0 : s_avg_2norm_drhoanorm_drhoa = s_a_2norm_drhoanorm_drhoa/0.2e1_dp
2394 0 : s_avg_21norm_drhoa = s_a_21norm_drhoa/0.2e1_dp
2395 0 : t1589 = t336*s_avg_2norm_drhoa
2396 0 : t1590 = t339*s_avg_21norm_drhoa
2397 0 : t1593 = t913*s_avg_2norm_drhoa
2398 : u_c_abnorm_drhoanorm_drhoa = gamma_c_ab* &
2399 : s_avg_2norm_drhoanorm_drhoa*t162 - 0.2e1_dp*t1589*t1590 + &
2400 : 0.2e1_dp*t911*t1593*s_avg_21norm_drhoa - t337*t339* &
2401 0 : s_avg_2norm_drhoanorm_drhoa
2402 0 : t1605 = t347*s_a_21norm_drhoa
2403 : u_c_anorm_drhoanorm_drhoa = gamma_c_ss*s_a_2norm_drhoanorm_drhoa &
2404 : *t165 - 0.2e1_dp*t344*s_a_2norm_drhoa*t1605 + 0.2e1_dp* &
2405 : t930*t932*s_a_2norm_drhoa*s_a_21norm_drhoa - t345*t347* &
2406 0 : s_a_2norm_drhoanorm_drhoa
2407 :
2408 : exc_norm_drhoa_norm_drhoa = scale_x*e_lsda_x_a*( &
2409 : u_x_anorm_drhoanorm_drhoa*t18 + 0.2e1_dp*u_x_anorm_drhoa**2* &
2410 : c_x_2 + u_x_a*u_x_anorm_drhoanorm_drhoa*c_x_2) + scale_c*( &
2411 : e_lsda_c_ab*(u_c_abnorm_drhoanorm_drhoa*t170 + 0.2e1_dp* &
2412 : u_c_abnorm_drhoa*(gamma_c_ab*s_avg_21norm_drhoa*t162 - t337* &
2413 : t1590)*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhoa*c_cab_2) + &
2414 : e_lsda_c_a*(u_c_anorm_drhoanorm_drhoa*t173 + 0.2e1_dp* &
2415 : u_c_anorm_drhoa*(gamma_c_ss*s_a_21norm_drhoa*t165 - t345* &
2416 0 : t1605)*c_css_2 + u_c_a*u_c_anorm_drhoanorm_drhoa*c_css_2))
2417 0 : e_ndr_ndr(ii) = e_ndr_ndr(ii) + 0.5_dp*0.5_dp*exc_norm_drhoa_norm_drhoa
2418 :
2419 : u_c_abrhoanorm_drhob = -0.2e1_dp*t906*t539 + 0.2e1_dp*t911* &
2420 0 : t914*s_avg_2norm_drhob
2421 :
2422 : exc_rhoa_norm_drhob = scale_c*(e_lsda_c_abrhoa*gc_abnorm_drhob &
2423 : + e_lsda_c_ab*(u_c_abrhoanorm_drhob*t170 + 0.2e1_dp* &
2424 : u_c_abrhoa*u_c_abnorm_drhob*c_cab_2 + u_c_ab* &
2425 0 : u_c_abrhoanorm_drhob*c_cab_2))
2426 0 : e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhoa_norm_drhob
2427 :
2428 0 : s_brhobnorm_drhob = -0.4e1_dp/0.3e1_dp*t367
2429 : u_x_brhobnorm_drhob = 0.2e1_dp*gamma_x*s_bnorm_drhob*t371 - &
2430 : 0.10e2_dp*t1165*t377*s_bnorm_drhob + 0.2e1_dp*t370*t29* &
2431 : s_brhobnorm_drhob + 0.8e1_dp*t1173*t1175*s_brhob* &
2432 0 : s_bnorm_drhob - 0.2e1_dp*t374*t376*s_brhobnorm_drhob
2433 : s_b_2rhobnorm_drhob = 0.2e1_dp*s_bnorm_drhob*s_brhob + &
2434 0 : 0.2e1_dp*s_b*s_brhobnorm_drhob
2435 0 : s_avg_2rhobnorm_drhob = s_b_2rhobnorm_drhob/0.2e1_dp
2436 : u_c_abrhobnorm_drhob = gamma_c_ab*s_avg_2rhobnorm_drhob*t162 - &
2437 : 0.2e1_dp*t1436*t539 + 0.2e1_dp*t911*t1440* &
2438 0 : s_avg_2norm_drhob - t337*t339*s_avg_2rhobnorm_drhob
2439 : u_c_brhobnorm_drhob = gamma_c_ss*s_b_2rhobnorm_drhob*t168 - &
2440 : 0.2e1_dp*t1451*t543 + 0.2e1_dp*t1455*t1458*s_b_2norm_drhob &
2441 0 : - t484*t486*s_b_2rhobnorm_drhob
2442 :
2443 : exc_rhob_norm_drhob = scale_x*(e_lsda_x_brhob*gx_bnorm_drhob + &
2444 : e_lsda_x_b*(u_x_brhobnorm_drhob*t31 + 0.2e1_dp*u_x_brhob* &
2445 : u_x_bnorm_drhob*c_x_2 + u_x_b*u_x_brhobnorm_drhob*c_x_2)) + &
2446 : scale_c*(e_lsda_c_abrhob*gc_abnorm_drhob + e_lsda_c_ab*( &
2447 : u_c_abrhobnorm_drhob*t170 + 0.2e1_dp*u_c_abrhob* &
2448 : u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abrhobnorm_drhob*c_cab_2 &
2449 : ) + e_lsda_c_brhob*gc_bnorm_drhob + e_lsda_c_b*( &
2450 : u_c_brhobnorm_drhob*t176 + 0.2e1_dp*u_c_brhob*u_c_bnorm_drhob &
2451 0 : *c_css_2 + u_c_b*u_c_brhobnorm_drhob*c_css_2))
2452 0 : e_r_ndr(ii) = e_r_ndr(ii) + 0.5_dp*0.5_dp*exc_rhob_norm_drhob
2453 :
2454 : u_c_abnorm_drhoanorm_drhob = -0.2e1_dp*t1589*t539 + 0.2e1_dp* &
2455 0 : t911*t1593*s_avg_2norm_drhob
2456 :
2457 : exc_norm_drhoa_norm_drhob = scale_c*e_lsda_c_ab*( &
2458 : u_c_abnorm_drhoanorm_drhob*t170 + 0.2e1_dp*u_c_abnorm_drhoa* &
2459 : u_c_abnorm_drhob*c_cab_2 + u_c_ab*u_c_abnorm_drhoanorm_drhob* &
2460 0 : c_cab_2)
2461 0 : e_ndr_ndr(ii) = e_ndr_ndr(ii) + 0.5_dp*exc_norm_drhoa_norm_drhob
2462 :
2463 0 : t1719 = s_bnorm_drhob**2
2464 : u_x_bnorm_drhobnorm_drhob = 0.2e1_dp*gamma_x*t1719*t29 - &
2465 0 : 0.10e2_dp*t1165*t376*t1719 + 0.8e1_dp*t1173*t1175*t1719
2466 0 : s_b_2norm_drhobnorm_drhob = 0.2e1_dp*t1719
2467 0 : s_b_21norm_drhob = s_b_2norm_drhob
2468 0 : s_avg_2norm_drhobnorm_drhob = s_b_2norm_drhobnorm_drhob/0.2e1_dp
2469 0 : s_avg_21norm_drhob = s_b_21norm_drhob/0.2e1_dp
2470 0 : t1738 = t339*s_avg_21norm_drhob
2471 : u_c_abnorm_drhobnorm_drhob = gamma_c_ab* &
2472 : s_avg_2norm_drhobnorm_drhob*t162 - 0.2e1_dp*t336* &
2473 : s_avg_2norm_drhob*t1738 + 0.2e1_dp*t911*t913* &
2474 : s_avg_2norm_drhob*s_avg_21norm_drhob - t337*t339* &
2475 0 : s_avg_2norm_drhobnorm_drhob
2476 0 : t1753 = t486*s_b_21norm_drhob
2477 : u_c_bnorm_drhobnorm_drhob = gamma_c_ss*s_b_2norm_drhobnorm_drhob &
2478 : *t168 - 0.2e1_dp*t344*s_b_2norm_drhob*t1753 + 0.2e1_dp* &
2479 : t1455*t1457*s_b_2norm_drhob*s_b_21norm_drhob - t484*t486* &
2480 0 : s_b_2norm_drhobnorm_drhob
2481 :
2482 : exc_norm_drhob_norm_drhob = scale_x*e_lsda_x_b*( &
2483 : u_x_bnorm_drhobnorm_drhob*t31 + 0.2e1_dp*u_x_bnorm_drhob**2* &
2484 : c_x_2 + u_x_b*u_x_bnorm_drhobnorm_drhob*c_x_2) + scale_c*( &
2485 : e_lsda_c_ab*(u_c_abnorm_drhobnorm_drhob*t170 + 0.2e1_dp* &
2486 : u_c_abnorm_drhob*(gamma_c_ab*s_avg_21norm_drhob*t162 - t337* &
2487 : t1738)*c_cab_2 + u_c_ab*u_c_abnorm_drhobnorm_drhob*c_cab_2) + &
2488 : e_lsda_c_b*(u_c_bnorm_drhobnorm_drhob*t176 + 0.2e1_dp* &
2489 : u_c_bnorm_drhob*(gamma_c_ss*s_b_21norm_drhob*t168 - t484* &
2490 0 : t1753)*c_css_2 + u_c_b*u_c_bnorm_drhobnorm_drhob*c_css_2))
2491 0 : e_ndr_ndr(ii) = e_ndr_ndr(ii) + 0.5_dp*0.5_dp*exc_norm_drhob_norm_drhob
2492 : END IF ! <1 || >1
2493 : END IF ! /=0
2494 : END IF ! rho>epsilon_rho
2495 : END DO
2496 : !$OMP END DO
2497 : END SELECT
2498 643 : END SUBROUTINE b97_lda_calc
2499 :
2500 : END MODULE xc_b97
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