Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Calculates short range exchange part for wPBE functional and averaged
10 : !> PBE exchange-hole functional (omega = 0.0 )
11 : !> \par History
12 : !> Manuel Guidon (05.2007) : initial version
13 : !> \author Manuel Guidon (05.2007)
14 : ! **************************************************************************************************
15 : MODULE xc_xwpbe
16 : USE bibliography, ONLY: Heyd2004,&
17 : cite_reference
18 : USE input_section_types, ONLY: section_vals_type,&
19 : section_vals_val_get
20 : USE kinds, ONLY: dp
21 : USE mathconstants, ONLY: pi,&
22 : rootpi
23 : USE mathlib, ONLY: expint
24 : USE xc_derivative_desc, ONLY: deriv_norm_drho,&
25 : deriv_norm_drhoa,&
26 : deriv_norm_drhob,&
27 : deriv_rho,&
28 : deriv_rhoa,&
29 : deriv_rhob
30 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
31 : xc_dset_get_derivative
32 : USE xc_derivative_types, ONLY: xc_derivative_get,&
33 : xc_derivative_type
34 : USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
35 : USE xc_rho_set_types, ONLY: xc_rho_set_get,&
36 : xc_rho_set_type
37 : #include "../base/base_uses.f90"
38 :
39 : IMPLICIT NONE
40 :
41 : PRIVATE
42 :
43 : ! *** Global parameters ***
44 :
45 : PUBLIC :: xwpbe_lda_info, xwpbe_lda_eval, xwpbe_lsd_info, &
46 : xwpbe_lsd_eval
47 :
48 : REAL(KIND=dp), PARAMETER :: alpha1 = -1.128223946706117_dp, &
49 : alpha2 = 1.452736265762971_dp, &
50 : alpha3 = -1.243162299390327_dp, &
51 : alpha4 = 0.971824836115601_dp, &
52 : alpha5 = -0.568861079687373_dp, &
53 : alpha6 = 0.246880514820192_dp, &
54 : alpha7 = -0.065032363850763_dp, &
55 : alpha8 = 0.008401793031216_dp
56 : REAL(KIND=dp), PARAMETER :: beta = 1.455915450052607_dp, &
57 : beta2 = 2.0_dp
58 : REAL(KIND=dp), PARAMETER :: a1 = 0.00979681_dp, &
59 : a2 = 0.04108340_dp, &
60 : a3 = 0.18744000_dp, &
61 : a4 = 0.00120824_dp, &
62 : a5 = 0.0347188_dp
63 : REAL(KIND=dp), PARAMETER :: A = 1.0161144_dp, &
64 : B = -0.37170836_dp, &
65 : C = -0.077215461_dp, &
66 : DD = 0.57786348_dp, &
67 : E = -0.051955731_dp, &
68 : F1 = 0.47965830_dp, &
69 : F2 = 6.4753871_dp, &
70 : clda = -0.73855876638202240588423_dp
71 : REAL(KIND=dp), PARAMETER :: expcutoff = 700.0_dp, &
72 : exei1 = 4.0364_dp, &
73 : exei2 = 1.15198_dp, &
74 : exei3 = 5.03627_dp, &
75 : exei4 = 4.19160_dp
76 : REAL(KIND=dp), PARAMETER :: smax = 8.572844_dp, &
77 : sconst = 18.79622316_dp, &
78 : scutoff = 8.3_dp
79 : REAL(KIND=dp), PARAMETER :: gcutoff = 0.08_dp, &
80 : g1 = -0.02628417880_dp/E, &
81 : g2 = -0.07117647788_dp/E, &
82 : g3 = 0.08534541323_dp/E, &
83 : g4 = 0.0_dp
84 : REAL(KIND=dp), PARAMETER :: wcutoff = 14.0_dp
85 : REAL(KIND=dp), PARAMETER :: f12 = 0.5_dp, f14 = 0.25_dp, f158 = 15.0_dp/8.0_dp, &
86 : f1516 = 15.0_dp/16.0_dp, f24364 = 243.0_dp/64.0_dp, &
87 : f2716 = 27.0_dp/16.0_dp, f2732 = 27.0_dp/32.0_dp, &
88 : f34 = 0.75_dp, f32 = 1.5_dp, f38 = 0.375_dp, f68 = 0.75_dp, &
89 : f6561512 = 6561.0_dp/512.0_dp, f8132 = 81.0_dp/32.0_dp, &
90 : f8164 = 81.0_dp/64.0_dp, f729128 = 729.0_dp/128.0_dp, &
91 : f52 = 2.5_dp, f94 = 9.0_dp/4.0_dp, f916 = 9.0_dp/16.0_dp, &
92 : f89 = 8.0_dp/9.0_dp, f2187256 = 2187.0_dp/256.0_dp, &
93 : r1 = 1.0_dp, f98 = 9.0_dp/8.0_dp, r15 = 15.0_dp, &
94 : r3 = 3.0_dp, r4 = 4.0_dp, r16 = 16.0_dp, r8 = 8.0_dp, &
95 : r6 = 6.0_dp, r2 = 2.0_dp
96 :
97 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_xwpbe'
98 :
99 : CONTAINS
100 :
101 : ! **************************************************************************************************
102 : !> \brief return various information on the functional
103 : !> \param reference string with the reference of the actual functional
104 : !> \param shortform string with the shortform of the functional name
105 : !> \param needs the components needed by this functional are set to
106 : !> true (does not set the unneeded components to false)
107 : !> \param max_deriv ...
108 : !> \par History
109 : !> 05.2007 created [Manuel Guidon]
110 : !> \author Manuel Guidon
111 : ! **************************************************************************************************
112 2013 : SUBROUTINE xwpbe_lda_info(reference, shortform, needs, max_deriv)
113 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
114 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
115 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
116 :
117 2013 : IF (PRESENT(reference)) THEN
118 9 : reference = "Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LDA version}"
119 : END IF
120 2013 : IF (PRESENT(shortform)) THEN
121 9 : shortform = "shortrange part of PBE exchange {LDA}"
122 : END IF
123 2013 : IF (PRESENT(needs)) THEN
124 2004 : needs%rho = .TRUE.
125 2004 : needs%norm_drho = .TRUE.
126 : END IF
127 : ! deriv > 1 are not correct
128 : ! IF (PRESENT(max_deriv)) max_deriv = 2
129 2013 : IF (PRESENT(max_deriv)) max_deriv = 1
130 2013 : END SUBROUTINE xwpbe_lda_info
131 :
132 : ! **************************************************************************************************
133 : !> \brief evaluates the screened hole averaged PBE exchange functional for lda
134 : !> \param rho_set the density where you want to evaluate the functional
135 : !> \param deriv_set place where to store the functional derivatives (they are
136 : !> added to the derivatives)
137 : !> \param order degree of the derivative that should be evaluated,
138 : !> if positive all the derivatives up to the given degree are evaluated,
139 : !> if negative only the given degree is calculated
140 : !> \param xwpbe_params input parameters (scaling,omega)
141 : !> \par History
142 : !> 05.2007 created [Manuel Guidon]
143 : !> \author Manuel Guidon
144 : !> \note
145 : !> The current version provides code for derivatives up to second order.
146 : !> Using the maple sheet in cp2k/doc it is straightforward to produce routines
147 : !> for higher derivatives.
148 : ! **************************************************************************************************
149 12270 : SUBROUTINE xwpbe_lda_eval(rho_set, deriv_set, order, xwpbe_params)
150 :
151 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
152 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
153 : INTEGER, INTENT(IN) :: order
154 : TYPE(section_vals_type), POINTER :: xwpbe_params
155 :
156 : CHARACTER(len=*), PARAMETER :: routineN = 'xwpbe_lda_eval'
157 :
158 : INTEGER :: handle, npoints
159 : INTEGER, DIMENSION(2, 3) :: bo
160 : REAL(kind=dp) :: epsilon_norm_drho, epsilon_rho, omega, &
161 : sx, sx0
162 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
163 2454 : POINTER :: dummy, e_0, e_ndrho, e_ndrho_ndrho, &
164 2454 : e_ndrho_rho, e_rho, e_rho_rho, &
165 2454 : norm_drho, rho
166 : TYPE(xc_derivative_type), POINTER :: deriv
167 :
168 2454 : CALL timeset(routineN, handle)
169 :
170 2454 : CALL cite_reference(Heyd2004)
171 :
172 2454 : CALL section_vals_val_get(xwpbe_params, "SCALE_X", r_val=sx)
173 2454 : CALL section_vals_val_get(xwpbe_params, "SCALE_X0", r_val=sx0)
174 2454 : CALL section_vals_val_get(xwpbe_params, "OMEGA", r_val=omega)
175 :
176 : CALL xc_rho_set_get(rho_set, rho=rho, &
177 : norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, &
178 2454 : drho_cutoff=epsilon_norm_drho)
179 2454 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
180 :
181 2454 : dummy => rho
182 :
183 2454 : e_0 => dummy
184 2454 : e_rho => dummy
185 2454 : e_ndrho => dummy
186 2454 : e_rho_rho => dummy
187 2454 : e_ndrho_rho => dummy
188 2454 : e_ndrho_ndrho => dummy
189 :
190 2454 : IF (order >= 0) THEN
191 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
192 2454 : allocate_deriv=.TRUE.)
193 2454 : CALL xc_derivative_get(deriv, deriv_data=e_0)
194 : END IF
195 2454 : IF (order >= 1 .OR. order == -1) THEN
196 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
197 2040 : allocate_deriv=.TRUE.)
198 2040 : CALL xc_derivative_get(deriv, deriv_data=e_rho)
199 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
200 2040 : allocate_deriv=.TRUE.)
201 2040 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
202 : END IF
203 2454 : IF (order >= 2 .OR. order == -2) THEN
204 0 : CPABORT("derivatives bigger than 1 do not work correctly")
205 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
206 0 : allocate_deriv=.TRUE.)
207 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
208 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho, deriv_rho], &
209 0 : allocate_deriv=.TRUE.)
210 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho)
211 : deriv => xc_dset_get_derivative(deriv_set, &
212 0 : [deriv_norm_drho, deriv_norm_drho], allocate_deriv=.TRUE.)
213 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho)
214 : END IF
215 2454 : IF (order > 1 .OR. order < -1) THEN
216 0 : CPABORT("derivatives bigger than 1 do not work correctly")
217 : END IF
218 2454 : IF (order > 2 .OR. order < -2) THEN
219 0 : CPABORT("derivatives bigger than 2 not implemented")
220 : END IF
221 :
222 : !$OMP PARALLEL DEFAULT(NONE) &
223 : !$OMP SHARED(npoints, order, rho, norm_drho, e_0, e_rho, e_ndrho) &
224 : !$OMP SHARED(e_rho_rho, e_ndrho_rho, e_ndrho_ndrho, epsilon_rho) &
225 2454 : !$OMP SHARED(sx, sx0, omega)
226 :
227 : CALL xwpbe_lda_calc(npoints, order, rho=rho, norm_drho=norm_drho, &
228 : e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, e_rho_rho=e_rho_rho, &
229 : e_ndrho_rho=e_ndrho_rho, e_ndrho_ndrho=e_ndrho_ndrho, &
230 : epsilon_rho=epsilon_rho, sx=sx, sx0=sx0, omega=omega)
231 :
232 : !$OMP END PARALLEL
233 :
234 2454 : CALL timestop(handle)
235 :
236 2454 : END SUBROUTINE xwpbe_lda_eval
237 :
238 : ! **************************************************************************************************
239 : !> \brief evaluates the screened hole averaged PBE exchange functional for lda
240 : !> \param npoints ...
241 : !> \param order degree of the derivative that should be evaluated,
242 : !> if positive all the derivatives up to the given degree are evaluated,
243 : !> if negative only the given degree is calculated
244 : !> \param rho , ndrho: density and norm of the density gradient
245 : !> \param norm_drho ...
246 : !> \param e_0 ...
247 : !> \param e_rho ...
248 : !> \param e_ndrho ...
249 : !> \param e_rho_rho ...
250 : !> \param e_ndrho_rho ...
251 : !> \param e_ndrho_ndrho ...
252 : !> \param epsilon_rho ...
253 : !> \param sx , sx0: scaling factor for omega!=0 and omega=0
254 : !> \param sx0 ...
255 : !> \param omega screening parameter
256 : !> \par History
257 : !> 05.2007 created [Manuel Guidon]
258 : !> \author Manuel Guidon
259 : !> \note
260 : !> In order to avoid numerical instabilities, this routine calls different
261 : !> subroutines. There are 4 routines for the case omega!=0 and 2 routines
262 : !> for omega=0.
263 : ! **************************************************************************************************
264 2454 : SUBROUTINE xwpbe_lda_calc(npoints, order, rho, norm_drho, e_0, e_rho, e_ndrho, &
265 2454 : e_rho_rho, e_ndrho_rho, e_ndrho_ndrho, &
266 : epsilon_rho, sx, sx0, omega)
267 :
268 : INTEGER, INTENT(in) :: npoints, order
269 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: rho, norm_drho, e_0, e_rho, e_ndrho, &
270 : e_rho_rho, e_ndrho_rho, e_ndrho_ndrho
271 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, sx0, omega
272 :
273 : INTEGER :: ip
274 : REAL(dp) :: my_ndrho, my_rho
275 : REAL(KIND=dp) :: ss, ss2, sscale, t1, t2, t3, t4, t5, t6, &
276 : t7, t8, ww
277 :
278 : !$OMP DO
279 :
280 : DO ip = 1, npoints
281 78061678 : my_rho = MAX(rho(ip), 0.0_dp)
282 78061678 : IF (my_rho > epsilon_rho) THEN
283 63274687 : my_ndrho = MAX(norm_drho(ip), 0.0_dp)
284 :
285 : !Do some precalculation in order to catch the correct branch afterwards
286 63274687 : sscale = 1.0_dp
287 63274687 : t1 = pi**2
288 63274687 : t2 = t1*my_rho
289 63274687 : t3 = t2**(0.1e1_dp/0.3e1_dp)
290 63274687 : t4 = 0.1e1_dp/t3
291 63274687 : t5 = omega*t4
292 63274687 : ww = 0.6933612743506347048433524e0_dp*t5
293 63274687 : t6 = my_ndrho*t4
294 63274687 : t7 = 0.1e1_dp/my_rho
295 63274687 : t8 = t7*sscale
296 63274687 : ss = 0.3466806371753173524216762e0_dp*t6*t8
297 63274687 : IF (ss > scutoff) THEN
298 43752221 : ss2 = ss*ss
299 43752221 : sscale = (smax*ss2 - sconst)/(ss2*ss)
300 : END IF
301 :
302 63274687 : IF (sx0 /= 0.0_dp) THEN
303 : !original PBE hole
304 52996259 : IF (ss*sscale > gcutoff) THEN
305 : CALL xwpbe_lda_calc_0(e_0(ip), e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
306 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
307 52678627 : my_ndrho, sscale, sx0, order)
308 : ELSE
309 : CALL xwpbe_lda_calc_01(e_0(ip), e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
310 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
311 317632 : my_ndrho, sscale, sx0, order)
312 : END IF
313 : END IF
314 :
315 63274687 : IF (sx /= 0.0_dp) THEN
316 26307871 : IF (ww < wcutoff .AND. ss*sscale > gcutoff) THEN
317 : CALL xwpbe_lda_calc_1(e_0(ip), e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
318 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
319 19189652 : my_ndrho, omega, sscale, sx, order)
320 295133 : ELSE IF (ww < wcutoff .AND. ss*sscale <= gcutoff) THEN
321 : CALL xwpbe_lda_calc_2(e_0(ip), e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
322 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
323 295133 : my_ndrho, omega, sscale, sx, order)
324 6823086 : ELSE IF (ww >= wcutoff .AND. ss*sscale > gcutoff) THEN
325 : CALL xwpbe_lda_calc_3(e_0(ip), e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
326 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
327 6822964 : my_ndrho, omega, sscale, sx, order)
328 : ELSE
329 : CALL xwpbe_lda_calc_4(e_0(ip), e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
330 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
331 122 : my_ndrho, omega, sscale, sx, order)
332 : END IF
333 : END IF
334 : END IF
335 : END DO
336 :
337 : !$OMP END DO
338 :
339 2454 : END SUBROUTINE xwpbe_lda_calc
340 :
341 : ! **************************************************************************************************
342 : !> \brief Evaluates the screened hole averaged PBE exchange functional for lda
343 : !> \param e_0 ...
344 : !> \param e_rho ...
345 : !> \param e_ndrho ...
346 : !> \param e_rho_rho ...
347 : !> \param e_ndrho_rho ...
348 : !> \param e_ndrho_ndrho ...
349 : !> \param rho , ndrho: density and norm of the density gradient
350 : !> \param ndrho ...
351 : !> \param sscale scaling factor to enforce Lieb-Oxford bound
352 : !> \param sx0 scaling factor
353 : !> \param order degree of the derivative that should be evaluated,
354 : !> if positive all the derivatives up to the given degree are evaluated,
355 : !> if negative only the given degree is calculated
356 : !> \par History
357 : !> 05.2007 created [Manuel Guidon]
358 : !> \author Manuel Guidon
359 : !> \note
360 : !> This routine evaluates the exact functional for omega=0.
361 : ! **************************************************************************************************
362 76347670 : SUBROUTINE xwpbe_lda_calc_0(e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
363 : e_ndrho_ndrho, rho, ndrho, sscale, sx0, order)
364 : REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_rho_rho, &
365 : e_ndrho_rho, e_ndrho_ndrho
366 : REAL(KIND=dp), INTENT(IN) :: rho, ndrho, sscale, sx0
367 : INTEGER, INTENT(IN) :: order
368 :
369 : REAL(KIND=dp) :: d2Qndrhondrho, d2Qrhondrho, d2Qrhorho, dQndrho, dQrho, Q, t1, t10, t100, &
370 : t1003, t1007, t1018, t1023, t1024, t103, t1037, t105, t1055, t1056, t1057, t1059, t106, &
371 : t1060, t1073, t1079, t1082, t109, t11, t110, t1100, t111, t1110, t1114, t1117, t112, &
372 : t114, t1143, t116, t1165, t117, t118, t119, t12, t120, t1202, t121, t1215, t122, t123, &
373 : t1242, t125, t1258, t126, t1263, t127, t1286, t13, t130, t1316, t134, t1347, t135, t1352, &
374 : t1358, t136, t1362, t1365, t1369, t1372, t138, t1382, t1388, t139, t1392, t1395, t14, &
375 : t1412, t142, t143, t145, t1455, t146, t1465, t147, t148, t149, t15
376 : REAL(KIND=dp) :: t150, t1510, t152, t1547, t156, t1561, t158, t159, t16, t160, t163, t164, &
377 : t165, t166, t169, t170, t172, t173, t174, t175, t176, t18, t180, t183, t184, t185, t187, &
378 : t188, t19, t190, t191, t192, t193, t199, t2, t20, t200, t201, t202, t203, t207, t209, &
379 : t21, t215, t218, t219, t22, t220, t222, t223, t224, t225, t227, t228, t231, t233, t236, &
380 : t237, t24, t240, t241, t242, t245, t246, t247, t249, t25, t250, t253, t254, t258, t26, &
381 : t261, t262, t263, t265, t266, t269, t272, t274, t275, t278, t28, t281, t282, t284, t285, &
382 : t287, t288, t29, t290, t291, t294, t297, t3, t300, t301, t303
383 : REAL(KIND=dp) :: t304, t306, t307, t31, t314, t32, t321, t323, t326, t327, t33, t330, t334, &
384 : t335, t336, t337, t338, t339, t34, t340, t342, t343, t344, t345, t347, t355, t356, t357, &
385 : t358, t359, t36, t361, t362, t363, t367, t368, t37, t372, t374, t376, t377, t381, t383, &
386 : t384, t387, t388, t39, t390, t391, t394, t397, t398, t4, t40, t400, t401, t402, t404, &
387 : t405, t406, t408, t409, t410, t411, t412, t413, t414, t415, t416, t417, t418, t42, t423, &
388 : t425, t426, t429, t430, t432, t433, t435, t44, t440, t443, t444, t446, t447, t449, t46, &
389 : t463, t465, t47, t471, t472, t475, t476, t478, t479, t480, t484
390 : REAL(KIND=dp) :: t485, t489, t491, t495, t497, t5, t500, t501, t504, t505, t507, t508, t510, &
391 : t511, t513, t514, t515, t52, t520, t53, t530, t537, t54, t540, t542, t546, t550, t553, &
392 : t557, t56, t566, t569, t570, t577, t579, t58, t59, t6, t61, t616, t620, t621, t627, t628, &
393 : t63, t632, t647, t65, t655, t657, t66, t663, t67, t678, t68, t685, t69, t7, t70, t707, &
394 : t71, t716, t72, t73, t735, t74, t744, t751, t755, t76, t761, t77, t778, t78, t784, t788, &
395 : t79, t791, t8, t80, t81, t819, t824, t83, t84, t854, t856, t857, t86, t867, t872, t875, &
396 : t878, t88, t887, t888, t889, t89, t9, t905, t91, t910, t911
397 : REAL(KIND=dp) :: t92, t923, t924, t93, t930, t933, t94, t95, t952, t956, t968, t97, t975, &
398 : t98, t983
399 :
400 76347670 : IF (order >= 0) THEN
401 76347670 : t1 = ndrho**2
402 76347670 : t2 = a1*t1
403 76347670 : t3 = r2**2
404 76347670 : t4 = 0.1e1_dp/t3
405 76347670 : t5 = t2*t4
406 76347670 : t6 = pi**2
407 76347670 : t7 = r3*t6
408 76347670 : t8 = t7*rho
409 76347670 : t9 = t8**(0.1e1_dp/0.3e1_dp)
410 76347670 : t10 = t9**2
411 76347670 : t11 = 0.1e1_dp/t10
412 76347670 : t12 = rho**2
413 76347670 : t13 = 0.1e1_dp/t12
414 76347670 : t14 = t11*t13
415 76347670 : t15 = sscale**2
416 76347670 : t16 = t14*t15
417 76347670 : t18 = t1**2
418 76347670 : t19 = a2*t18
419 76347670 : t20 = t3**2
420 76347670 : t21 = 0.1e1_dp/t20
421 76347670 : t22 = t19*t21
422 76347670 : t24 = 0.1e1_dp/t9/t8
423 76347670 : t25 = t12**2
424 76347670 : t26 = 0.1e1_dp/t25
425 76347670 : t28 = t15**2
426 76347670 : t29 = t24*t26*t28
427 76347670 : t31 = t5*t16 + t22*t29
428 76347670 : t32 = f94*t31
429 76347670 : t33 = a3*t18
430 76347670 : t34 = t33*t21
431 76347670 : t36 = t18*ndrho
432 76347670 : t37 = a4*t36
433 76347670 : t39 = 0.1e1_dp/t20/r2
434 76347670 : t40 = t37*t39
435 76347670 : t42 = 0.1e1_dp/t10/t8
436 76347670 : t44 = 0.1e1_dp/t25/rho
437 76347670 : t46 = t28*sscale
438 76347670 : t47 = t42*t44*t46
439 76347670 : t52 = 0.1e1_dp/t20/t3
440 76347670 : t53 = a5*t18*t1*t52
441 76347670 : t54 = r3**2
442 76347670 : t56 = t6**2
443 76347670 : t58 = 0.1e1_dp/t54/t56
444 76347670 : t59 = t25**2
445 76347670 : t61 = t28*t15
446 76347670 : t63 = t58/t59*t61
447 76347670 : t65 = r1 + t34*t29 + t40*t47 + t53*t63
448 76347670 : t66 = 0.1e1_dp/t65
449 76347670 : t67 = t66*t1
450 76347670 : t68 = t32*t67
451 76347670 : t69 = t4*t11
452 76347670 : t70 = t13*t15
453 76347670 : t71 = 0.1e1_dp/A
454 76347670 : t72 = t70*t71
455 76347670 : t73 = t69*t72
456 76347670 : Q = t68*t73
457 76347670 : t74 = rho**(0.1e1_dp/0.3e1_dp)
458 76347670 : t76 = t74*rho*f89
459 76347670 : t77 = B*f12
460 76347670 : t78 = t1*t4
461 76347670 : t79 = t78*t11
462 76347670 : t80 = t31*t66
463 76347670 : t81 = t70*t80
464 76347670 : t83 = t79*t81 + DD
465 76347670 : t84 = 0.1e1_dp/t83
466 76347670 : t86 = F2*t31
467 76347670 : t88 = F1 + t86*t66
468 76347670 : t89 = t70*t88
469 76347670 : t91 = t79*t89 + r1
470 76347670 : t92 = f12*t91
471 76347670 : t93 = t83**2
472 76347670 : t94 = 0.1e1_dp/t93
473 76347670 : t95 = C*t94
474 76347670 : t97 = f34*pi
475 76347670 : t98 = rootpi
476 76347670 : t100 = r6*C
477 76347670 : t103 = r4*B
478 76347670 : t105 = r8*A
479 76347670 : t106 = t93*t83
480 76347670 : t109 = t98*(r15*E + t100*t91*t83 + t103*t93 + t105*t106)
481 76347670 : t110 = 0.1e1_dp/r16
482 76347670 : t111 = SQRT(t83)
483 76347670 : t112 = t111*t106
484 76347670 : t114 = t110/t112
485 76347670 : t116 = SQRT(A)
486 76347670 : t117 = EXP(Q)
487 76347670 : t118 = t116*t117
488 76347670 : t119 = f32*ndrho
489 76347670 : t120 = 0.1e1_dp/r2
490 76347670 : t121 = t119*t120
491 76347670 : t122 = 0.1e1_dp/t9
492 76347670 : t123 = 0.1e1_dp/rho
493 76347670 : t125 = t80*t71
494 76347670 : t126 = SQRT(t125)
495 76347670 : t127 = sscale*t126
496 76347670 : t130 = erfc(t121*t122*t123*t127)
497 76347670 : t134 = 0.1e1_dp/f1516
498 76347670 : t135 = (t97 + t109*t114 - t97*t118*t130)*t134
499 76347670 : t136 = 0.1e1_dp/t98
500 76347670 : t138 = 0.1e1_dp/E
501 76347670 : t139 = t136*t112*t138
502 76347670 : t142 = (-t135*t139 + r1)*E
503 76347670 : t143 = 0.1e1_dp/t106
504 76347670 : t145 = f12*A
505 76347670 : t146 = exei(Q)
506 76347670 : t147 = t78*t14
507 76347670 : t148 = t15*t31
508 76347670 : t149 = t66*t84
509 76347670 : t150 = t148*t149
510 76347670 : t152 = LOG(t147*t150)
511 : t156 = (t77*t84 + t92*t95 + t142*t143 + t145*(t146 + t152)) &
512 76347670 : *Clda
513 76347670 : e_0 = e_0 + (-t76*t156)*sx0
514 : END IF
515 76347670 : IF (order >= 1 .OR. order == -1) THEN
516 53249738 : t158 = t4*t42
517 53249738 : t159 = t2*t158
518 53249738 : t160 = t70*t7
519 53249738 : t163 = t12*rho
520 53249738 : t164 = 0.1e1_dp/t163
521 53249738 : t165 = t11*t164
522 53249738 : t166 = t165*t15
523 53249738 : t169 = t54*t56
524 53249738 : t170 = t169*t12
525 53249738 : t172 = 0.1e1_dp/t9/t170
526 53249738 : t173 = t21*t172
527 53249738 : t174 = t19*t173
528 53249738 : t175 = t26*t28
529 53249738 : t176 = t175*t7
530 53249738 : t180 = t24*t44*t28
531 : t183 = -0.2e1_dp/0.3e1_dp*t159*t160 - (2._dp*t5*t166) - 0.4e1_dp/ &
532 53249738 : 0.3e1_dp*t174*t176 - (4._dp*t22*t180)
533 53249738 : t184 = f94*t183
534 53249738 : t185 = t184*t67
535 53249738 : t187 = t65**2
536 53249738 : t188 = 0.1e1_dp/t187
537 53249738 : t190 = t188*t1*t4
538 53249738 : t191 = t32*t190
539 53249738 : t192 = t15*t71
540 53249738 : t193 = t33*t173
541 53249738 : t199 = 0.1e1_dp/t10/t170
542 53249738 : t200 = t39*t199
543 53249738 : t201 = t37*t200
544 53249738 : t202 = t44*t46
545 53249738 : t203 = t202*t7
546 53249738 : t207 = 0.1e1_dp/t25/t12
547 53249738 : t209 = t42*t207*t46
548 53249738 : t215 = t58/t59/rho*t61
549 : t218 = -0.4e1_dp/0.3e1_dp*t193*t176 - (4._dp*t34*t180) - 0.5e1_dp &
550 53249738 : /0.3e1_dp*t201*t203 - (5._dp*t40*t209) - (8._dp*t53*t215)
551 53249738 : t219 = t192*t218
552 53249738 : t220 = t14*t219
553 53249738 : t222 = t67*t4
554 53249738 : t223 = t32*t222
555 53249738 : t224 = t42*t13
556 53249738 : t225 = t224*t15
557 53249738 : t227 = t71*r3*t6
558 53249738 : t228 = t225*t227
559 53249738 : t231 = t164*t15
560 53249738 : t233 = t69*t231*t71
561 : dQrho = t185*t73 - t191*t220 - 0.2e1_dp/0.3e1_dp*t223*t228 - (2._dp &
562 53249738 : *t68*t233)
563 53249738 : t236 = a1*ndrho
564 53249738 : t237 = t236*t4
565 53249738 : t240 = t1*ndrho
566 53249738 : t241 = a2*t240
567 53249738 : t242 = t241*t21
568 53249738 : t245 = 2._dp*t237*t16 + 4._dp*t242*t29
569 53249738 : t246 = f94*t245
570 53249738 : t247 = t246*t67
571 53249738 : t249 = a3*t240
572 53249738 : t250 = t249*t21
573 53249738 : t253 = a4*t18
574 53249738 : t254 = t253*t39
575 53249738 : t258 = a5*t36*t52
576 53249738 : t261 = 4._dp*t250*t29 + 5._dp*t254*t47 + 6._dp*t258*t63
577 53249738 : t262 = t192*t261
578 53249738 : t263 = t14*t262
579 53249738 : t265 = t66*ndrho
580 53249738 : t266 = t32*t265
581 53249738 : dQndrho = t247*t73 - t191*t263 + 2._dp*t266*t73
582 53249738 : t269 = t74*f89
583 53249738 : t272 = t78*t224
584 53249738 : t274 = t66*r3*t6
585 53249738 : t275 = t148*t274
586 53249738 : t278 = t231*t80
587 53249738 : t281 = t183*t66
588 53249738 : t282 = t70*t281
589 53249738 : t284 = t188*t218
590 53249738 : t285 = t148*t284
591 : t287 = -0.2e1_dp/0.3e1_dp*t272*t275 - (2._dp*t79*t278) + (t79 &
592 53249738 : *t282) - t147*t285
593 53249738 : t288 = t94*t287
594 53249738 : t290 = t15*t88
595 53249738 : t291 = t290*t7
596 53249738 : t294 = t231*t88
597 53249738 : t297 = F2*t183
598 53249738 : t300 = t297*t66 - t86*t284
599 53249738 : t301 = t70*t300
600 : t303 = -0.2e1_dp/0.3e1_dp*t272*t291 - (2._dp*t79*t294) + (t79 &
601 53249738 : *t301)
602 53249738 : t304 = f12*t303
603 53249738 : t306 = C*t143
604 53249738 : t307 = t306*t287
605 53249738 : t314 = t83*t287
606 : t321 = t98*(t100*t303*t83 + t100*t91*t287 + 2._dp*t103*t314 &
607 53249738 : + 3._dp*t105*t93*t287)
608 53249738 : t323 = t93**2
609 53249738 : t326 = t110/t111/t323
610 53249738 : t327 = t326*t287
611 53249738 : t330 = t97*t116
612 53249738 : t334 = rootpi
613 53249738 : t335 = 0.1e1_dp/t334
614 53249738 : t336 = t117*t335
615 53249738 : t337 = f32**2
616 53249738 : t338 = t337*t1
617 53249738 : t339 = t338*t69
618 53249738 : t340 = t70*t125
619 53249738 : t342 = EXP(-t339*t340)
620 53249738 : t343 = t120*t24
621 53249738 : t344 = t119*t343
622 53249738 : t345 = t123*sscale
623 53249738 : t347 = t126*r3*t6
624 53249738 : t355 = t119*t120*t122
625 53249738 : t356 = 0.1e1_dp/t126
626 53249738 : t357 = t281*t71
627 53249738 : t358 = t31*t188
628 53249738 : t359 = t71*t218
629 53249738 : t361 = t357 - t358*t359
630 53249738 : t362 = t356*t361
631 53249738 : t363 = t345*t362
632 : t367 = t342*(-t344*t345*t347/0.3e1_dp - t121*t122*t13*t127 &
633 53249738 : + t355*t363/0.2e1_dp)
634 53249738 : t368 = t336*t367
635 : t372 = (t321*t114 - 0.7e1_dp/0.2e1_dp*t109*t327 - (t330*dQrho &
636 53249738 : *t117*t130) + (2._dp*t330*t368))*t134
637 53249738 : t374 = t135*t136
638 53249738 : t376 = t111*t93*t138
639 53249738 : t377 = t376*t287
640 53249738 : t381 = (-t372*t139 - 0.7e1_dp/0.2e1_dp*t374*t377)*E
641 53249738 : t383 = 0.1e1_dp/t323
642 53249738 : t384 = t383*t287
643 53249738 : t387 = dexeirho(Q, dQrho)
644 53249738 : t388 = t78*t225
645 53249738 : t390 = t84*r3*t6
646 53249738 : t391 = t80*t390
647 53249738 : t394 = t78*t165
648 53249738 : t397 = t15*t183
649 53249738 : t398 = t397*t149
650 53249738 : t400 = t188*t84
651 53249738 : t401 = t400*t218
652 53249738 : t402 = t148*t401
653 53249738 : t404 = t66*t94
654 53249738 : t405 = t404*t287
655 53249738 : t406 = t148*t405
656 : t408 = -0.2e1_dp/0.3e1_dp*t388*t391 - (2._dp*t394*t150) + t147 &
657 53249738 : *t398 - t147*t402 - t147*t406
658 53249738 : t409 = 0.1e1_dp/t1
659 53249738 : t410 = t408*t409
660 53249738 : t411 = t3*t10
661 53249738 : t412 = t410*t411
662 53249738 : t413 = 0.1e1_dp/t15
663 53249738 : t414 = t12*t413
664 53249738 : t415 = 0.1e1_dp/t31
665 53249738 : t416 = t415*t65
666 53249738 : t417 = t416*t83
667 53249738 : t418 = t414*t417
668 : t423 = (-t77*t288 + t304*t95 - 2._dp*t92*t307 + t381*t143 - 3._dp &
669 53249738 : *t142*t384 + t145*(t387 + t412*t418))*Clda
670 53249738 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t269*t156 - t76*t423)*sx0
671 53249738 : t425 = ndrho*t4
672 53249738 : t426 = t425*t11
673 53249738 : t429 = t245*t66
674 53249738 : t430 = t70*t429
675 53249738 : t432 = t188*t261
676 53249738 : t433 = t148*t432
677 53249738 : t435 = 2._dp*t426*t81 + t79*t430 - t147*t433
678 53249738 : t440 = F2*t245
679 53249738 : t443 = t440*t66 - t86*t432
680 53249738 : t444 = t70*t443
681 53249738 : t446 = 2._dp*t426*t89 + t79*t444
682 53249738 : t447 = f12*t446
683 53249738 : t449 = t306*t435
684 : t463 = t98*(t100*t446*t83 + t100*t91*t435 + 2._dp*t103*t83 &
685 53249738 : *t435 + 3._dp*t105*t93*t435)
686 53249738 : t465 = t326*t435
687 53249738 : t471 = f32*t120
688 53249738 : t472 = t471*t122
689 53249738 : t475 = t429*t71
690 53249738 : t476 = t71*t261
691 53249738 : t478 = t475 - t358*t476
692 53249738 : t479 = t356*t478
693 53249738 : t480 = t345*t479
694 53249738 : t484 = t342*(t472*t345*t126 + t355*t480/0.2e1_dp)
695 53249738 : t485 = t336*t484
696 : t489 = (t463*t114 - 0.7e1_dp/0.2e1_dp*t109*t465 - (t330*dQndrho &
697 53249738 : *t117*t130) + (2._dp*t330*t485))*t134
698 53249738 : t491 = t376*t435
699 53249738 : t495 = (-t489*t139 - 0.7e1_dp/0.2e1_dp*t374*t491)*E
700 53249738 : t497 = t383*t435
701 53249738 : t500 = dexeindrho(Q, dQndrho)
702 53249738 : t501 = t425*t14
703 53249738 : t504 = t15*t245
704 53249738 : t505 = t504*t149
705 53249738 : t507 = t400*t261
706 53249738 : t508 = t148*t507
707 53249738 : t510 = t404*t435
708 53249738 : t511 = t148*t510
709 53249738 : t513 = 2._dp*t501*t150 + t147*t505 - t147*t508 - t147*t511
710 53249738 : t514 = t513*t409
711 53249738 : t515 = t514*t411
712 : t520 = (-t77*t94*t435 + t447*t95 - 2._dp*t92*t449 + t495*t143 &
713 53249738 : - 3._dp*t142*t497 + t145*(t500 + t515*t418))*Clda
714 53249738 : e_ndrho = e_ndrho + (-t76*t520)*sx0
715 : END IF
716 76347670 : IF (order >= 2 .OR. order == -2) THEN
717 0 : t530 = t11*t26
718 0 : t537 = t54*r3*t56*t6*t163
719 0 : t540 = t21/t9/t537
720 0 : t542 = t175*t169
721 0 : t546 = t44*t28*t7
722 0 : t550 = t24*t207*t28
723 : t553 = 0.10e2_dp/0.9e1_dp*t2*t4*t199*t70*t169 + 0.8e1_dp/0.3e1_dp &
724 : *t159*t231*t7 + (6._dp*t5*t530*t15) + 0.28e2_dp/0.9e1_dp* &
725 : t19*t540*t542 + 0.32e2_dp/0.3e1_dp*t174*t546 + (20._dp*t22 &
726 0 : *t550)
727 0 : t557 = t184*t190
728 0 : t566 = 0.1e1_dp/t187/t65
729 0 : t569 = t32*t566*t1*t4
730 0 : t570 = t218**2
731 0 : t577 = t32*t188*t78*t42
732 0 : t579 = t218*r3*t6
733 : t616 = 0.28e2_dp/0.9e1_dp*t33*t540*t542 + 0.32e2_dp/0.3e1_dp*t193* &
734 : t546 + (20._dp*t34*t550) + 0.40e2_dp/0.9e1_dp*t37*t39/t10/ &
735 : t537*t202*t169 + 0.50e2_dp/0.3e1_dp*t201*t207*t46*t7 + 0.30e2_dp &
736 : *t40*t42/t25/t163*t46 + (72._dp*t53*t58/t59/ &
737 0 : t12*t61)
738 0 : t620 = t199*t13
739 0 : t621 = t620*t15
740 0 : t627 = t42*t164
741 0 : t628 = t627*t15
742 0 : t632 = t26*t15
743 : d2Qrhorho = f94*t553*t67*t73 - (2._dp*t557*t220) - 0.4e1_dp/0.3e1_dp &
744 : *t184*t222*t228 - (4._dp*t185*t233) + (2._dp*t569*t14 &
745 : *t192*t570) + 0.4e1_dp/0.3e1_dp*t577*t72*t579 + (4._dp*t191 &
746 : *t165*t219) - (t191*t14*t192*t616) + 0.10e2_dp/0.9e1_dp &
747 : *t223*t621*t71*t54*t56 + 0.8e1_dp/0.3e1_dp*t223*t628* &
748 0 : t227 + 0.6e1_dp*t68*t69*t632*t71
749 : t647 = -0.4e1_dp/0.3e1_dp*t236*t158*t160 - (4._dp*t237*t166) &
750 0 : - 0.16e2_dp/0.3e1_dp*t241*t173*t176 - (16._dp*t242*t180)
751 0 : t655 = t246*t190
752 0 : t657 = t359*t261
753 0 : t663 = t32*t188*ndrho*t4
754 : t678 = -0.16e2_dp/0.3e1_dp*t249*t173*t176 - (16._dp*t250*t180) &
755 : - 0.25e2_dp/0.3e1_dp*t253*t200*t203 - (25._dp*t254*t209) - &
756 0 : (48._dp*t258*t215)
757 0 : t685 = t7*t261
758 : d2Qrhondrho = (f94*t647*t67*t73) - t557*t263 + (2._dp*t184* &
759 : t265*t73) - (t655*t220) + (2._dp*t569*t16*t657) - (2._dp &
760 : *t663*t220) - (t191*t14*t192*t678) - 0.2e1_dp/0.3e1_dp &
761 : *t246*t222*t228 + 0.2e1_dp/0.3e1_dp*t577*t72*t685 - 0.4e1_dp &
762 : /0.3e1_dp*t32*(t265)*t4*t228 - (2._dp*t247*t233) + &
763 0 : (2._dp*t191*t165*t262) - (4._dp*t266*t233)
764 0 : t707 = 2._dp*a1*t4*t16 + 12._dp*a2*t1*t21*t29
765 0 : t716 = t261**2
766 : t735 = 12._dp*a3*t1*t21*t29 + 20._dp*a4*t240*t39*t47 + 30._dp* &
767 0 : a5*t18*t52*t63
768 : d2Qndrhondrho = f94*t707*t67*t73 - 2._dp*t655*t263 + 4._dp*t246*t265* &
769 : t73 + 2._dp*t569*t14*t192*t716 - 4._dp*t663*t263 - t191*t14 &
770 0 : *t192*t735 + 2._dp*t32*t66*t4*t14*t192
771 0 : t744 = t74**2
772 0 : t751 = t287**2
773 0 : t755 = t78*t620
774 0 : t761 = t78*t627
775 0 : t778 = t553*t66
776 0 : t784 = t566*t570
777 0 : t788 = t188*t616
778 : t791 = 0.10e2_dp/0.9e1_dp*t755*t148*t66*t54*t56 + 0.8e1_dp/0.3e1_dp &
779 : *t761*t275 - 0.4e1_dp/0.3e1_dp*t272*t397*t274 + 0.4e1_dp/0.3e1_dp &
780 : *t388*t358*t579 + (6._dp*t79*t632*t80) - (4._dp*t79 &
781 : *t231*t281) + (4._dp*t394*t285) + (t79*t70*t778) &
782 : - 0.2e1_dp*t147*t397*t284 + 0.2e1_dp*t147*t148*t784 - t147 &
783 0 : *t148*t788
784 : t819 = 0.10e2_dp/0.9e1_dp*t755*t290*t169 + 0.8e1_dp/0.3e1_dp*t761* &
785 : t291 - 0.4e1_dp/0.3e1_dp*t272*t15*t300*t7 + (6._dp*t79*t632 &
786 : *t88) - 0.4e1_dp*(t79)*t231*t300 + (t79*t70*(F2 &
787 0 : *t553*t66 - 2._dp*t297*t284 + 2._dp*t86*t784 - t86*t788))
788 0 : t824 = C*t383
789 0 : t854 = t323*t83
790 0 : t856 = 0.1e1_dp/t111/t854
791 0 : t857 = t110*t856
792 0 : t867 = dQrho**2
793 0 : t872 = t97*t116*dQrho
794 0 : t875 = t97*t118
795 0 : t878 = t148*t66
796 0 : t887 = t69*t13
797 0 : t888 = t338*t887
798 0 : t889 = t188*t71
799 0 : t905 = t13*sscale
800 0 : t910 = t119*t343*t123
801 0 : t911 = sscale*t356
802 0 : t923 = 0.1e1_dp/t126/t125
803 0 : t924 = t361**2
804 0 : t930 = t183*t188
805 0 : t933 = t31*t566
806 0 : t952 = t372*t136
807 0 : t956 = t111*t83*t138
808 0 : t968 = 0.1e1_dp/t854
809 0 : t975 = d2exeirhorho(Q, dQrho, d2Qrhorho)
810 0 : t983 = t66*t143
811 0 : t1003 = t358*t84
812 0 : t1007 = t80*t94
813 0 : t1018 = t566*t84
814 0 : t1023 = t78*t16
815 0 : t1024 = t94*t218
816 : t1037 = (6._dp*t78*t530*t150) - (4._dp*t394*t398) + (4._dp &
817 : *t394*t402) + (2._dp*t147*t148*t983*t751) - (t147 &
818 : *t148*t404*t791) + (t147*t15*t553*t149) - (2._dp* &
819 : t147*t397*t401) - (2._dp*t147*t397*t405) - 0.4e1_dp/0.3e1_dp &
820 : *t388*t281*t390 + 0.4e1_dp/0.3e1_dp*t388*t1003*t579 + 0.4e1_dp &
821 : /0.3e1_dp*t388*t1007*t7*t287 + 0.10e2_dp/0.9e1_dp*(t78) &
822 : *(t621)*(t80)*(t84)*(t54)*(t56) + (2._dp &
823 : *t147*t148*t1018*t570) + 0.2e1_dp*t1023*t358*t1024 &
824 : *t287 - (t147*t148*t400*t616) + 0.8e1_dp/0.3e1_dp*(t78) &
825 0 : *(t628)*(t391) + (4._dp*t394*t406)
826 0 : t1055 = t411*t12
827 0 : t1056 = t410*t1055
828 0 : t1057 = t31**2
829 0 : t1059 = t413/t1057
830 0 : t1060 = t65*t83
831 : t1073 = (2._dp*t77*t143*t751) - (t77*t94*t791) + (f12 &
832 : *t819*t95) - (4._dp*t304*t307) + (6._dp*t92*t824* &
833 : t751) - (2._dp*t92*t306*t791) + (-((t98*(t100*t819 &
834 : *t83 + 2._dp*t100*t303*t287 + t100*t91*t791 + 2._dp*t103*t751 &
835 : + 2._dp*t103*t83*t791 + 6._dp*t105*t83*t751 + 3._dp*t105*t93 &
836 : *t791)*t114) - (7._dp*t321*t327) + 0.63e2_dp/0.4e1_dp*(t109) &
837 : *(t857)*(t751) - 0.7e1_dp/0.2e1_dp*(t109)*(t326) &
838 : *(t791) - t330*d2Qrhorho*t117*t130 - t330*t867*t117 &
839 : *t130 + (4._dp*t872*t368) + 0.2e1_dp*t875*t335*(0.2e1_dp/ &
840 : 0.3e1_dp*t338*t158*t13*t878*t227 + (2._dp*t339*t231* &
841 : t125) - (t339*t70*t357) + t888*t148*t889*t218)*t367 &
842 : + 0.2e1_dp*t330*t336*t342*(0.4e1_dp/0.9e1_dp*t119*t120*t172 &
843 : *t345*t126*t54*t56 + 0.2e1_dp/0.3e1_dp*t344*t905*t347 &
844 : - t910*t911*t7*t361/0.3e1_dp + (2._dp*t121*t122*t164* &
845 : t127) - t355*t905*t362 - t355*t345*t923*t924/0.4e1_dp + t355 &
846 : *t345*t356*(t778*t71 - 2._dp*t930*t359 + 2._dp*t933* &
847 : t71*t570 - t358*t71*t616)/0.2e1_dp))*t134*t139 - (7._dp &
848 : *t952*t377) - 0.35e2_dp/0.4e1_dp*(t374)*(t956)*(t751) &
849 : - 0.7e1_dp/0.2e1_dp*(t374)*(t376)*(t791))*E* &
850 : (t143) - (6._dp*t381*t384) + (12._dp*t142*t968*t751) &
851 : - (3._dp*t142*t383*t791) + t145*(t975 + t1037*t409*t411 &
852 : *t418 + 0.2e1_dp/0.3e1_dp*(t410)*(t3)*(t122)* &
853 : (t12)*(t413)*(t415)*(t65)*(t83)*(r3) &
854 : *(t6) + (2._dp*t412*rho*t413*t417) - t1056*t1059 &
855 : *t1060*t183 + (t412)*t414*(t415)*t218*(t83) &
856 0 : + (t412)*t414*t416*(t287))
857 : e_rho_rho = e_rho_rho + (-0.4e1_dp/0.9e1_dp/t744*f89*t156 - 0.8e1_dp/0.3e1_dp*t269*t423 &
858 0 : - t76*t1073*Clda)*sx0
859 0 : t1079 = t143*t287*t435
860 0 : t1082 = t425*t224
861 0 : t1100 = t647*t66
862 0 : t1110 = t566*t218*t261
863 0 : t1114 = t188*t678
864 : t1117 = -0.4e1_dp/0.3e1_dp*t1082*t275 - 0.2e1_dp/0.3e1_dp*t272*t504 &
865 : *t274 + 0.2e1_dp/0.3e1_dp*t388*t358*t685 - (4._dp*t426*t278) &
866 : - (2._dp*t79*t231*t429) + (2._dp*t394*t433) + (2._dp &
867 : *t426*t282) + (t79*t70*t1100) - t147*t397*t432 - (2._dp &
868 : *t501*t285) - t147*t504*t284 + 0.2e1_dp*t147*t148*t1110 &
869 0 : - t147*t148*t1114
870 : t1143 = -0.4e1_dp/0.3e1_dp*t1082*t291 - 0.2e1_dp/0.3e1_dp*t272*t15 &
871 : *t443*t7 - (4._dp*t426*t294) - 0.2e1_dp*t79*t231*t443 + &
872 : (2._dp*t426*t301) + t79*t70*(F2*t647*t66 - t297* &
873 0 : t432 - t440*t284 + 2._dp*t86*t1110 - t86*t1114)
874 0 : t1165 = t435*t287
875 0 : t1202 = t97*t116*dQndrho
876 : t1215 = t335*(-2._dp*t337*ndrho*t69*t340 - t339*t70*t475 &
877 0 : + t888*t148*t889*t261)
878 0 : t1242 = t245*t188
879 : t1258 = (t98*(t100*t1143*t83 + t100*t303*t435 + t100 &
880 : *t446*t287 + t100*t91*t1117 + 2._dp*t103*t1165 + 2._dp*t103* &
881 : t83*t1117 + 6._dp*t105*t314*t435 + 3._dp*t105*t93*t1117)* &
882 : t114) - 0.7e1_dp/0.2e1_dp*t321*t465 - 0.7e1_dp/0.2e1_dp*t463*t327 &
883 : + 0.63e2_dp/0.4e1_dp*(t109)*(t110)*(t856)*(t287) &
884 : *(t435) - 0.7e1_dp/0.2e1_dp*(t109)*(t326)*(t1117) &
885 : - t330*d2Qrhondrho*t117*t130 - t330*dQrho*dQndrho*t117*t130 &
886 : + (2._dp*t872*t485) + (2._dp*t1202*t368) + (2._dp*t875 &
887 : *t1215*t367) + 0.2e1_dp*t330*t336*t342*(-t471*t24*t123 &
888 : *t127*t7/0.3e1_dp - t910*t911*t7*t478/0.6e1_dp - t472*t905 &
889 : *t126 - t355*t905*t479/0.2e1_dp + t472*t363/0.2e1_dp - t355 &
890 : *t345*t923*t361*t478/0.4e1_dp + t355*t345*t356*(t1100 &
891 : *t71 - t930*t476 - t1242*t359 + 2._dp*t933*t657 - t358 &
892 0 : *t71*t678)/0.2e1_dp)
893 0 : t1263 = t489*t136
894 0 : t1286 = d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
895 : t1316 = -0.4e1_dp/0.3e1_dp*t425*t225*t391 - 0.2e1_dp/0.3e1_dp*t388 &
896 : *t429*t390 + 0.2e1_dp/0.3e1_dp*t388*t1003*t685 + 0.2e1_dp/0.3e1_dp &
897 : *t388*t1007*t7*t435 - 0.4e1_dp*t425*t165*t150 - (2._dp &
898 : *t394*t505) + (2._dp*t394*t508) + (2._dp*t394*t511) + &
899 0 : (2._dp*t501*t398) + t147*t15*t647*t149 - t147*t397*t507
900 : t1347 = -t147*t397*t510 - 2._dp*t501*t402 - t147*t504*t401 &
901 : + 2._dp*t1023*t933*t84*t218*t261 + t1023*t358*t1024*t435 &
902 : - t147*t148*t400*t678 - 2._dp*t501*t406 - t147*t504*t405 &
903 : + t1023*t358*t288*t261 + 2._dp*t1023*t80*t1079 - t147 &
904 0 : *t148*t404*t1117
905 0 : t1352 = 0.1e1_dp/t240
906 0 : t1358 = t1059*t1060*t245
907 0 : t1362 = t414*t415*t261*t83
908 0 : t1365 = t414*t416*t435
909 : t1369 = (2._dp*t77*t1079) - (t77*t94*t1117) + f12*t1143 &
910 : *t95 - (2._dp*t304*t449) - (2._dp*t447*t307) + (6._dp &
911 : *t92*C*t384*t435) - (2._dp*t92*t306*t1117) + (-t1258 &
912 : *t134*t139 - 0.7e1_dp/0.2e1_dp*t952*t491 - 0.7e1_dp/0.2e1_dp*t1263 &
913 : *t377 - 0.35e2_dp/0.4e1_dp*t374*t956*t1165 - 0.7e1_dp/0.2e1_dp* &
914 : t374*t376*(t1117))*E*t143 - (3._dp*t381*t497) - (3._dp &
915 : *t495*t384) + (12._dp*t142*t968*t287*t435) - (3._dp &
916 : *t142*t383*t1117) + (t145*(t1286 + (t1316 + t1347)* &
917 : t409*t411*t418 - 2._dp*t408*t1352*t411*t418 - t1056*t1358 &
918 0 : + t412*t1362 + t412*t1365))
919 0 : e_ndrho_rho = e_ndrho_rho + (-0.4e1_dp/0.3e1_dp*t269*t520 - t76*t1369*Clda)*sx0
920 0 : t1372 = t435**2
921 0 : t1382 = t707*t66
922 0 : t1388 = t566*t716
923 0 : t1392 = t188*t735
924 : t1395 = 2._dp*t887*t878 + 4._dp*t426*t430 - 4._dp*t501*t433 + t79* &
925 : t70*t1382 - 2._dp*t147*t504*t432 + 2._dp*t147*t148*t1388 - &
926 0 : t147*t148*t1392
927 : t1412 = 2._dp*t69*t89 + 4._dp*t426*t444 + t79*t70*(F2*t707* &
928 0 : t66 - 2._dp*t440*t432 + 2._dp*t86*t1388 - t86*t1392)
929 0 : t1455 = dQndrho**2
930 0 : t1465 = t478**2
931 0 : t1510 = d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
932 : t1547 = 2._dp*t887*t150 + 4._dp*t501*t505 - 4._dp*t501*t508 - 4._dp*t501 &
933 : *t511 + t147*t15*t707*t149 - 2._dp*t147*t504*t507 - 2._dp &
934 : *t147*t504*t510 + 2._dp*t147*t148*t1018*t716 + 2._dp*t1023 &
935 : *t358*t94*t261*t435 - t147*t148*t400*t735 + 2._dp*t147 &
936 0 : *t148*t983*t1372 - t147*t148*t404*t1395
937 : t1561 = (2._dp*t77*t143*t1372) - (t77*t94*t1395) + (f12 &
938 : *t1412*t95) - (4._dp*t447*t449) + (6._dp*t92*t824 &
939 : *t1372) - (2._dp*t92*t306*t1395) + (-((t98*(t100* &
940 : t1412*t83 + 2._dp*t100*t446*t435 + t100*t91*t1395 + 2._dp*t103 &
941 : *t1372 + 2._dp*t103*t83*t1395 + 6._dp*t105*t83*t1372 + 3._dp* &
942 : t105*t93*t1395)*t114) - (7._dp*t463*t465) + 0.63e2_dp/0.4e1_dp &
943 : *(t109)*(t857)*(t1372) - 0.7e1_dp/0.2e1_dp*(t109) &
944 : *(t326)*(t1395) - t330*d2Qndrhondrho*t117*t130 - t330 &
945 : *t1455*t117*t130 + (4._dp*t1202*t485) + (2._dp*t875* &
946 : t1215*t484) + 0.2e1_dp*t330*t336*t342*(t472*t480 - t355 &
947 : *t345*t923*t1465/0.4e1_dp + t355*t345*t356*(t1382* &
948 : t71 - 2._dp*t1242*t476 + 2._dp*t933*t71*t716 - t358*t71*t735) &
949 : /0.2e1_dp))*t134*t139 - (7._dp*t1263*t491) - 0.35e2_dp/0.4e1_dp &
950 : *(t374)*(t956)*(t1372) - 0.7e1_dp/0.2e1_dp*(t374) &
951 : *(t376)*(t1395))*E*(t143) - (6._dp*t495 &
952 : *t497) + (12._dp*t142*t968*t1372) - (3._dp*t142*t383* &
953 : t1395) + (t145*(t1510 + t1547*t409*t411*t418 - 2._dp*t513 &
954 : *t1352*t411*t418 - t514*t1055*t1358 + t515*t1362 + t515 &
955 0 : *t1365))
956 0 : e_ndrho_ndrho = e_ndrho_ndrho + (-t76*t1561*Clda)*sx0
957 : END IF
958 :
959 76347670 : END SUBROUTINE xwpbe_lda_calc_0
960 :
961 : ! **************************************************************************************************
962 : !> \brief Evaluates the screened hole averaged PBE exchange functional for lda
963 : !> \param e_0 ...
964 : !> \param e_rho ...
965 : !> \param e_ndrho ...
966 : !> \param e_rho_rho ...
967 : !> \param e_ndrho_rho ...
968 : !> \param e_ndrho_ndrho ...
969 : !> \param rho , ndrho: density and norm of the density gradient
970 : !> \param ndrho ...
971 : !> \param sscale scaling factor to enforce Lieb-Oxford bound
972 : !> \param sx0 scaling factor
973 : !> \param order degree of the derivative that should be evaluated,
974 : !> if positive all the derivatives up to the given degree are evaluated,
975 : !> if negative only the given degree is calculated
976 : !> \par History
977 : !> 05.2007 created [Manuel Guidon]
978 : !> \author Manuel Guidon
979 : !> \note
980 : !> This routine evaluates the functional for omega=0 using a taylor
981 : !> expansion for the parameter G.
982 : ! **************************************************************************************************
983 329966 : SUBROUTINE xwpbe_lda_calc_01(e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
984 : e_ndrho_ndrho, rho, ndrho, sscale, sx0, order)
985 : REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_rho_rho, &
986 : e_ndrho_rho, e_ndrho_ndrho
987 : REAL(KIND=dp), INTENT(IN) :: rho, ndrho, sscale, sx0
988 : INTEGER, INTENT(IN) :: order
989 :
990 : REAL(KIND=dp) :: d2Qndrhondrho, d2Qrhondrho, d2Qrhorho, dQndrho, dQrho, Q, t1, t10, t100, &
991 : t101, t1019, t103, t104, t1051, t1056, t1062, t1066, t1069, t107, t1073, t1076, t1080, &
992 : t109, t1094, t1098, t11, t1101, t111, t112, t113, t114, t115, t1154, t116, t118, t1191, &
993 : t12, t1205, t122, t124, t125, t126, t129, t13, t130, t131, t132, t135, t136, t139, t14, &
994 : t140, t141, t142, t146, t149, t15, t150, t151, t153, t154, t156, t157, t158, t159, t16, &
995 : t165, t166, t167, t168, t169, t173, t175, t18, t181, t184, t185, t186, t188, t189, t19, &
996 : t190, t191, t193, t194, t197, t199, t2, t20, t202, t203, t206, t207
997 : REAL(KIND=dp) :: t208, t21, t211, t212, t213, t215, t216, t219, t22, t220, t224, t227, t228, &
998 : t229, t231, t232, t235, t238, t24, t240, t241, t244, t247, t248, t25, t250, t251, t253, &
999 : t254, t256, t257, t26, t260, t263, t266, t267, t270, t272, t273, t276, t277, t28, t280, &
1000 : t283, t288, t29, t293, t294, t297, t299, t3, t300, t301, t304, t305, t307, t308, t31, &
1001 : t311, t314, t315, t317, t318, t319, t32, t321, t322, t323, t325, t326, t327, t328, t329, &
1002 : t33, t330, t331, t332, t333, t334, t335, t34, t340, t342, t343, t346, t347, t349, t350, &
1003 : t352, t357, t36, t360, t361, t364, t366, t37, t371, t372, t375
1004 : REAL(KIND=dp) :: t376, t379, t380, t383, t385, t388, t389, t39, t392, t393, t395, t396, &
1005 : t398, t399, t4, t40, t401, t402, t403, t408, t410, t412, t415, t418, t419, t42, t425, &
1006 : t428, t430, t434, t438, t44, t441, t445, t454, t457, t458, t46, t465, t467, t47, t5, &
1007 : t504, t508, t509, t515, t516, t52, t520, t53, t535, t54, t543, t552, t56, t567, t574, &
1008 : t58, t59, t596, t6, t605, t61, t624, t63, t633, t640, t644, t65, t650, t656, t66, t67, &
1009 : t674, t678, t68, t681, t69, t7, t70, t71, t714, t72, t73, t74, t759, t76, t766, t77, &
1010 : t773, t777, t78, t79, t8, t80, t806, t81, t811, t812, t820, t828, t83, t84
1011 : REAL(KIND=dp) :: t847, t848, t849, t851, t852, t86, t865, t871, t874, t88, t89, t9, t902, &
1012 : t906, t909, t92, t93, t94, t95, t97, t98, t989
1013 :
1014 329966 : IF (order >= 0) THEN
1015 329966 : t1 = ndrho**2
1016 329966 : t2 = a1*t1
1017 329966 : t3 = r2**2
1018 329966 : t4 = 0.1e1_dp/t3
1019 329966 : t5 = t2*t4
1020 329966 : t6 = pi**2
1021 329966 : t7 = r3*t6
1022 329966 : t8 = t7*rho
1023 329966 : t9 = t8**(0.1e1_dp/0.3e1_dp)
1024 329966 : t10 = t9**2
1025 329966 : t11 = 0.1e1_dp/t10
1026 329966 : t12 = rho**2
1027 329966 : t13 = 0.1e1_dp/t12
1028 329966 : t14 = t11*t13
1029 329966 : t15 = sscale**2
1030 329966 : t16 = t14*t15
1031 329966 : t18 = t1**2
1032 329966 : t19 = a2*t18
1033 329966 : t20 = t3**2
1034 329966 : t21 = 0.1e1_dp/t20
1035 329966 : t22 = t19*t21
1036 329966 : t24 = 0.1e1_dp/t9/t8
1037 329966 : t25 = t12**2
1038 329966 : t26 = 0.1e1_dp/t25
1039 329966 : t28 = t15**2
1040 329966 : t29 = t24*t26*t28
1041 329966 : t31 = t5*t16 + t22*t29
1042 329966 : t32 = f94*t31
1043 329966 : t33 = a3*t18
1044 329966 : t34 = t33*t21
1045 329966 : t36 = t18*ndrho
1046 329966 : t37 = a4*t36
1047 329966 : t39 = 0.1e1_dp/t20/r2
1048 329966 : t40 = t37*t39
1049 329966 : t42 = 0.1e1_dp/t10/t8
1050 329966 : t44 = 0.1e1_dp/t25/rho
1051 329966 : t46 = t28*sscale
1052 329966 : t47 = t42*t44*t46
1053 329966 : t52 = 0.1e1_dp/t20/t3
1054 329966 : t53 = a5*t18*t1*t52
1055 329966 : t54 = r3**2
1056 329966 : t56 = t6**2
1057 329966 : t58 = 0.1e1_dp/t54/t56
1058 329966 : t59 = t25**2
1059 329966 : t61 = t28*t15
1060 329966 : t63 = t58/t59*t61
1061 329966 : t65 = r1 + t34*t29 + t40*t47 + t53*t63
1062 329966 : t66 = 0.1e1_dp/t65
1063 329966 : t67 = t66*t1
1064 329966 : t68 = t32*t67
1065 329966 : t69 = t4*t11
1066 329966 : t70 = t13*t15
1067 329966 : t71 = 0.1e1_dp/A
1068 329966 : t72 = t70*t71
1069 329966 : t73 = t69*t72
1070 329966 : Q = t68*t73
1071 329966 : t74 = rho**(0.1e1_dp/0.3e1_dp)
1072 329966 : t76 = t74*rho*f89
1073 329966 : t77 = B*f12
1074 329966 : t78 = t1*t4
1075 329966 : t79 = t78*t11
1076 329966 : t80 = t31*t66
1077 329966 : t81 = t70*t80
1078 329966 : t83 = t79*t81 + DD
1079 329966 : t84 = 0.1e1_dp/t83
1080 329966 : t86 = F2*t31
1081 329966 : t88 = F1 + t86*t66
1082 329966 : t89 = t70*t88
1083 329966 : t92 = f12*(t79*t89 + r1)
1084 329966 : t93 = t83**2
1085 329966 : t94 = 0.1e1_dp/t93
1086 329966 : t95 = C*t94
1087 329966 : t97 = g2*t1
1088 329966 : t98 = t97*t4
1089 329966 : t100 = g3*t18
1090 329966 : t101 = t100*t21
1091 329966 : t103 = g1 + t98*t16 + t101*t29
1092 329966 : t104 = t70*t103
1093 329966 : t107 = (t79*t104 + r1)*E
1094 329966 : t109 = 0.1e1_dp/t93/t83
1095 329966 : t111 = f12*A
1096 329966 : t112 = exei(Q)
1097 329966 : t113 = t78*t14
1098 329966 : t114 = t15*t31
1099 329966 : t115 = t66*t84
1100 329966 : t116 = t114*t115
1101 329966 : t118 = LOG(t113*t116)
1102 : t122 = (t77*t84 + t92*t95 + t107*t109 + t111*(t112 + t118)) &
1103 329966 : *Clda
1104 329966 : e_0 = e_0 + (-t76*t122)*sx0
1105 : END IF
1106 329966 : IF (order >= 1 .OR. order == -1) THEN
1107 322445 : t124 = t4*t42
1108 322445 : t125 = t2*t124
1109 322445 : t126 = t70*t7
1110 322445 : t129 = t12*rho
1111 322445 : t130 = 0.1e1_dp/t129
1112 322445 : t131 = t11*t130
1113 322445 : t132 = t131*t15
1114 322445 : t135 = t54*t56
1115 322445 : t136 = t135*t12
1116 322445 : t139 = t21/t9/t136
1117 322445 : t140 = t19*t139
1118 322445 : t141 = t26*t28
1119 322445 : t142 = t141*t7
1120 322445 : t146 = t24*t44*t28
1121 : t149 = -0.2e1_dp/0.3e1_dp*t125*t126 - (2._dp*t5*t132) - 0.4e1_dp/ &
1122 322445 : 0.3e1_dp*t140*t142 - (4._dp*t22*t146)
1123 322445 : t150 = f94*t149
1124 322445 : t151 = t150*t67
1125 322445 : t153 = t65**2
1126 322445 : t154 = 0.1e1_dp/t153
1127 322445 : t156 = t154*t1*t4
1128 322445 : t157 = t32*t156
1129 322445 : t158 = t15*t71
1130 322445 : t159 = t33*t139
1131 322445 : t165 = 0.1e1_dp/t10/t136
1132 322445 : t166 = t39*t165
1133 322445 : t167 = t37*t166
1134 322445 : t168 = t44*t46
1135 322445 : t169 = t168*t7
1136 322445 : t173 = 0.1e1_dp/t25/t12
1137 322445 : t175 = t42*t173*t46
1138 322445 : t181 = t58/t59/rho*t61
1139 : t184 = -0.4e1_dp/0.3e1_dp*t159*t142 - (4._dp*t34*t146) - 0.5e1_dp &
1140 322445 : /0.3e1_dp*t167*t169 - (5._dp*t40*t175) - (8._dp*t53*t181)
1141 322445 : t185 = t158*t184
1142 322445 : t186 = t14*t185
1143 322445 : t188 = t67*t4
1144 322445 : t189 = t32*t188
1145 322445 : t190 = t42*t13
1146 322445 : t191 = t190*t15
1147 322445 : t193 = t71*r3*t6
1148 322445 : t194 = t191*t193
1149 322445 : t197 = t130*t15
1150 322445 : t199 = t69*t197*t71
1151 : dQrho = t151*t73 - t157*t186 - 0.2e1_dp/0.3e1_dp*t189*t194 - (2._dp &
1152 322445 : *t68*t199)
1153 322445 : t202 = a1*ndrho
1154 322445 : t203 = t202*t4
1155 322445 : t206 = t1*ndrho
1156 322445 : t207 = a2*t206
1157 322445 : t208 = t207*t21
1158 322445 : t211 = 2._dp*t203*t16 + 4._dp*t208*t29
1159 322445 : t212 = f94*t211
1160 322445 : t213 = t212*t67
1161 322445 : t215 = a3*t206
1162 322445 : t216 = t215*t21
1163 322445 : t219 = a4*t18
1164 322445 : t220 = t219*t39
1165 322445 : t224 = a5*t36*t52
1166 322445 : t227 = 4._dp*t216*t29 + 5._dp*t220*t47 + 6._dp*t224*t63
1167 322445 : t228 = t158*t227
1168 322445 : t229 = t14*t228
1169 322445 : t231 = t66*ndrho
1170 322445 : t232 = t32*t231
1171 322445 : dQndrho = t213*t73 - t157*t229 + 2._dp*t232*t73
1172 322445 : t235 = t74*f89
1173 322445 : t238 = t78*t190
1174 322445 : t240 = t66*r3*t6
1175 322445 : t241 = t114*t240
1176 322445 : t244 = t197*t80
1177 322445 : t247 = t149*t66
1178 322445 : t248 = t70*t247
1179 322445 : t250 = t154*t184
1180 322445 : t251 = t114*t250
1181 : t253 = -0.2e1_dp/0.3e1_dp*t238*t241 - (2._dp*t79*t244) + (t79 &
1182 322445 : *t248) - t113*t251
1183 322445 : t254 = t94*t253
1184 322445 : t256 = t15*t88
1185 322445 : t257 = t256*t7
1186 322445 : t260 = t197*t88
1187 322445 : t263 = F2*t149
1188 322445 : t266 = t263*t66 - t86*t250
1189 322445 : t267 = t70*t266
1190 : t270 = f12*(-0.2e1_dp/0.3e1_dp*t238*t257 - (2._dp*t79*t260) + &
1191 322445 : (t79*t267))
1192 322445 : t272 = C*t109
1193 322445 : t273 = t272*t253
1194 322445 : t276 = t15*t103
1195 322445 : t277 = t276*t7
1196 322445 : t280 = t197*t103
1197 322445 : t283 = t97*t124
1198 322445 : t288 = t100*t139
1199 : t293 = -0.2e1_dp/0.3e1_dp*t283*t126 - (2._dp*t98*t132) - 0.4e1_dp &
1200 322445 : /0.3e1_dp*t288*t142 - (4._dp*t101*t146)
1201 322445 : t294 = t70*t293
1202 : t297 = (-0.2e1_dp/0.3e1_dp*t238*t277 - (2._dp*t79*t280) + (t79 &
1203 322445 : *t294))*E
1204 322445 : t299 = t93**2
1205 322445 : t300 = 0.1e1_dp/t299
1206 322445 : t301 = t300*t253
1207 322445 : t304 = dexeirho(Q, dQrho)
1208 322445 : t305 = t78*t191
1209 322445 : t307 = t84*r3*t6
1210 322445 : t308 = t80*t307
1211 322445 : t311 = t78*t131
1212 322445 : t314 = t15*t149
1213 322445 : t315 = t314*t115
1214 322445 : t317 = t154*t84
1215 322445 : t318 = t317*t184
1216 322445 : t319 = t114*t318
1217 322445 : t321 = t66*t94
1218 322445 : t322 = t321*t253
1219 322445 : t323 = t114*t322
1220 : t325 = -0.2e1_dp/0.3e1_dp*t305*t308 - (2._dp*t311*t116) + t113 &
1221 322445 : *t315 - t113*t319 - t113*t323
1222 322445 : t326 = 0.1e1_dp/t1
1223 322445 : t327 = t325*t326
1224 322445 : t328 = t3*t10
1225 322445 : t329 = t327*t328
1226 322445 : t330 = 0.1e1_dp/t15
1227 322445 : t331 = t12*t330
1228 322445 : t332 = 0.1e1_dp/t31
1229 322445 : t333 = t332*t65
1230 322445 : t334 = t333*t83
1231 322445 : t335 = t331*t334
1232 : t340 = (-t77*t254 + t270*t95 - 2._dp*t92*t273 + t297*t109 - 3._dp &
1233 322445 : *t107*t301 + t111*(t304 + t329*t335))*Clda
1234 322445 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t235*t122 - t76*t340)*sx0
1235 322445 : t342 = ndrho*t4
1236 322445 : t343 = t342*t11
1237 322445 : t346 = t211*t66
1238 322445 : t347 = t70*t346
1239 322445 : t349 = t154*t227
1240 322445 : t350 = t114*t349
1241 322445 : t352 = 2._dp*t343*t81 + t79*t347 - t113*t350
1242 322445 : t357 = F2*t211
1243 322445 : t360 = t357*t66 - t86*t349
1244 322445 : t361 = t70*t360
1245 322445 : t364 = f12*(2._dp*t343*t89 + t79*t361)
1246 322445 : t366 = t272*t352
1247 322445 : t371 = g2*ndrho
1248 322445 : t372 = t371*t4
1249 322445 : t375 = g3*t206
1250 322445 : t376 = t375*t21
1251 322445 : t379 = 2._dp*t372*t16 + 4._dp*t376*t29
1252 322445 : t380 = t70*t379
1253 322445 : t383 = (2._dp*t343*t104 + t79*t380)*E
1254 322445 : t385 = t300*t352
1255 322445 : t388 = dexeindrho(Q, dQndrho)
1256 322445 : t389 = t342*t14
1257 322445 : t392 = t15*t211
1258 322445 : t393 = t392*t115
1259 322445 : t395 = t317*t227
1260 322445 : t396 = t114*t395
1261 322445 : t398 = t321*t352
1262 322445 : t399 = t114*t398
1263 322445 : t401 = 2._dp*t389*t116 + t113*t393 - t113*t396 - t113*t399
1264 322445 : t402 = t401*t326
1265 322445 : t403 = t402*t328
1266 : t408 = (-t77*t94*t352 + t364*t95 - 2._dp*t92*t366 + t383*t109 &
1267 322445 : - 3._dp*t107*t385 + t111*(t388 + t403*t335))*Clda
1268 322445 : e_ndrho = e_ndrho + (-t76*t408)*sx0
1269 : END IF
1270 329966 : IF (order >= 2 .OR. order == -2) THEN
1271 0 : t410 = t4*t165
1272 0 : t412 = t70*t135
1273 0 : t415 = t197*t7
1274 0 : t418 = t11*t26
1275 0 : t419 = t418*t15
1276 0 : t425 = t54*r3*t56*t6*t129
1277 0 : t428 = t21/t9/t425
1278 0 : t430 = t141*t135
1279 0 : t434 = t44*t28*t7
1280 0 : t438 = t24*t173*t28
1281 : t441 = 0.10e2_dp/0.9e1_dp*t2*t410*t412 + 0.8e1_dp/0.3e1_dp*t125*t415 &
1282 : + (6._dp*t5*t419) + 0.28e2_dp/0.9e1_dp*t19*t428*t430 + 0.32e2_dp &
1283 0 : /0.3e1_dp*t140*t434 + (20._dp*t22*t438)
1284 0 : t445 = t150*t156
1285 0 : t454 = 0.1e1_dp/t153/t65
1286 0 : t457 = t32*t454*t1*t4
1287 0 : t458 = t184**2
1288 0 : t465 = t32*t154*t78*t42
1289 0 : t467 = t184*r3*t6
1290 : t504 = 0.28e2_dp/0.9e1_dp*t33*t428*t430 + 0.32e2_dp/0.3e1_dp*t159* &
1291 : t434 + (20._dp*t34*t438) + 0.40e2_dp/0.9e1_dp*t37*t39/t10/ &
1292 : t425*t168*t135 + 0.50e2_dp/0.3e1_dp*t167*t173*t46*t7 + 0.30e2_dp &
1293 : *t40*t42/t25/t129*t46 + (72._dp*t53*t58/t59/ &
1294 0 : t12*t61)
1295 0 : t508 = t165*t13
1296 0 : t509 = t508*t15
1297 0 : t515 = t42*t130
1298 0 : t516 = t515*t15
1299 0 : t520 = t26*t15
1300 : d2Qrhorho = f94*t441*t67*t73 - (2._dp*t445*t186) - 0.4e1_dp/0.3e1_dp &
1301 : *t150*t188*t194 - (4._dp*t151*t199) + (2._dp*t457*t14 &
1302 : *t158*t458) + 0.4e1_dp/0.3e1_dp*t465*t72*t467 + (4._dp*t157 &
1303 : *t131*t185) - (t157*t14*t158*t504) + 0.10e2_dp/0.9e1_dp &
1304 : *t189*t509*t71*t54*t56 + 0.8e1_dp/0.3e1_dp*t189*t516* &
1305 0 : t193 + 0.6e1_dp*t68*t69*t520*t71
1306 : t535 = -0.4e1_dp/0.3e1_dp*t202*t124*t126 - (4._dp*t203*t132) &
1307 0 : - 0.16e2_dp/0.3e1_dp*t207*t139*t142 - (16._dp*t208*t146)
1308 0 : t543 = t212*t156
1309 0 : t552 = t32*t154*ndrho*t4
1310 : t567 = -0.16e2_dp/0.3e1_dp*t215*t139*t142 - (16._dp*t216*t146) &
1311 : - 0.25e2_dp/0.3e1_dp*t219*t166*t169 - (25._dp*t220*t175) - &
1312 0 : (48._dp*t224*t181)
1313 0 : t574 = t7*t227
1314 : d2Qrhondrho = (f94*t535*t67*t73) - t445*t229 + (2._dp*t150* &
1315 : t231*t73) - (t543*t186) + (2._dp*t457*t16*t71*t184 &
1316 : *t227) - (2._dp*t552*t186) - (t157*t14*t158*t567) &
1317 : - 0.2e1_dp/0.3e1_dp*t212*t188*t194 + 0.2e1_dp/0.3e1_dp*t465*t72 &
1318 : *t574 - 0.4e1_dp/0.3e1_dp*t32*(t231)*t4*t194 - (2._dp*t213 &
1319 0 : *t199) + (2._dp*t157*t131*t228) - (4._dp*t232*t199)
1320 0 : t596 = 2._dp*a1*t4*t16 + 12._dp*a2*t1*t21*t29
1321 0 : t605 = t227**2
1322 : t624 = 12._dp*a3*t1*t21*t29 + 20._dp*a4*t206*t39*t47 + 30._dp* &
1323 0 : a5*t18*t52*t63
1324 : d2Qndrhondrho = f94*t596*t67*t73 - 2._dp*t543*t229 + 4._dp*t212*t231* &
1325 : t73 + 2._dp*t457*t14*t158*t605 - 4._dp*t552*t229 - t157*t14 &
1326 0 : *t158*t624 + 2._dp*t32*t66*t4*t14*t158
1327 0 : t633 = t74**2
1328 0 : t640 = t253**2
1329 0 : t644 = t78*t508
1330 0 : t650 = t78*t515
1331 0 : t656 = t31*t154
1332 0 : t674 = t454*t458
1333 0 : t678 = t154*t504
1334 : t681 = 0.10e2_dp/0.9e1_dp*t644*t114*t66*t54*t56 + 0.8e1_dp/0.3e1_dp &
1335 : *t650*t241 - 0.4e1_dp/0.3e1_dp*t238*t314*t240 + 0.4e1_dp/0.3e1_dp &
1336 : *t305*t656*t467 + (6._dp*t79*t520*t80) - (4._dp*t79 &
1337 : *t197*t247) + (4._dp*t311*t251) + (t79)*t70*t441 &
1338 : *t66 - 0.2e1_dp*t113*t314*t250 + 0.2e1_dp*t113*t114*t674 - &
1339 0 : t113*t114*t678
1340 0 : t714 = C*t300
1341 0 : t759 = 0.1e1_dp/t299/t83
1342 0 : t766 = d2exeirhorho(Q, dQrho, d2Qrhorho)
1343 0 : t773 = t656*t84
1344 0 : t777 = t80*t94
1345 0 : t806 = t454*t84
1346 0 : t811 = t78*t16
1347 0 : t812 = t94*t184
1348 0 : t820 = t66*t109
1349 : t828 = 0.8e1_dp/0.3e1_dp*t78*t516*t308 - 0.4e1_dp/0.3e1_dp*t305*t247 &
1350 : *t307 + 0.4e1_dp/0.3e1_dp*t305*t773*t467 + 0.4e1_dp/0.3e1_dp* &
1351 : t305*t777*t7*t253 + 0.10e2_dp/0.9e1_dp*t78*t509*t80*t84 &
1352 : *t54*t56 + 0.6e1_dp*t78*t418*t116 - (4._dp*t311*t315) + &
1353 : (4._dp*t311*t319) + (4._dp*t311*t323) + (t113*t15* &
1354 : t441*t115) - (2._dp*t113*t314*t318) - (2._dp*t113*t314 &
1355 : *t322) + (2._dp*t113*t114*t806*t458) + 0.2e1_dp*t811*t656 &
1356 : *t812*t253 - (t113*t114*t317*t504) + (2._dp*t113 &
1357 0 : *t114*t820*t640) - (t113*t114*t321*t681)
1358 0 : t847 = t328*t12
1359 0 : t848 = t327*t847
1360 0 : t849 = t31**2
1361 0 : t851 = t330/t849
1362 0 : t852 = t65*t83
1363 : t865 = (2._dp*t77*t109*t640) - (t77*t94*t681) + f12* &
1364 : (0.10e2_dp/0.9e1_dp*t644*t256*t135 + 0.8e1_dp/0.3e1_dp*t650*t257 &
1365 : - 0.4e1_dp/0.3e1_dp*t238*t15*t266*t7 + (6._dp*t79*t520* &
1366 : t88) - 0.4e1_dp*(t79)*t197*t266 + (t79*t70*(F2*t441 &
1367 : *t66 - 2._dp*t263*t250 + 2._dp*t86*t674 - t86*t678)))*t95 &
1368 : - (4._dp*t270*t273) + (6._dp*t92*t714*t640) - (2._dp* &
1369 : t92*t272*t681) + (0.10e2_dp/0.9e1_dp*t644*t276*t135 + 0.8e1_dp &
1370 : /0.3e1_dp*t650*t277 - 0.4e1_dp/0.3e1_dp*t238*t15*t293*t7 + (6._dp &
1371 : *t79*t520*t103) - 0.4e1_dp*(t79)*t197*t293 + (t79) &
1372 : *(t70)*(0.10e2_dp/0.9e1_dp*t97*t410*t412 + 0.8e1_dp/ &
1373 : 0.3e1_dp*t283*t415 + (6._dp*t98*t419) + 0.28e2_dp/0.9e1_dp*t100 &
1374 : *t428*t430 + 0.32e2_dp/0.3e1_dp*t288*t434 + (20._dp*t101* &
1375 : t438)))*E*(t109) - (6._dp*t297*t301) + (12._dp*t107 &
1376 : *t759*t640) - (3._dp*t107*t300*t681) + t111*(t766 + t828 &
1377 : *t326*t328*t335 + 0.2e1_dp/0.3e1_dp*t327*t3/t9*t12*t330 &
1378 : *t332*t65*t83*r3*t6 + 0.2e1_dp*t329*rho*t330*t334 &
1379 : - t848*t851*t852*t149 + t329*t331*t332*t184*t83 + t329 &
1380 0 : *t331*t333*t253)
1381 : e_rho_rho = e_rho_rho + (-0.4e1_dp/0.9e1_dp/t633*f89*t122 - 0.8e1_dp/0.3e1_dp*t235*t340 &
1382 0 : - t76*t865*Clda)*sx0
1383 0 : t871 = t109*t253*t352
1384 0 : t874 = t342*t190
1385 0 : t902 = t454*t184*t227
1386 0 : t906 = t154*t567
1387 : t909 = -0.4e1_dp/0.3e1_dp*t874*t241 - 0.2e1_dp/0.3e1_dp*t238*t392* &
1388 : t240 + 0.2e1_dp/0.3e1_dp*t305*t656*t574 - (4._dp*t343*t244) &
1389 : - (2._dp*t79*t197*t346) + (2._dp*t311*t350) + (2._dp* &
1390 : t343*t248) + (t79*t70*t535*t66) - t113*t314*t349 - &
1391 : (2._dp*t389*t251) - t113*t392*t250 + 0.2e1_dp*t113*t114 &
1392 0 : *t902 - t113*t114*t906
1393 0 : t989 = d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
1394 : t1019 = -0.4e1_dp/0.3e1_dp*t342*t191*t308 - 0.2e1_dp/0.3e1_dp*t305 &
1395 : *t346*t307 + 0.2e1_dp/0.3e1_dp*t305*t773*t574 + 0.2e1_dp/0.3e1_dp &
1396 : *t305*t777*t7*t352 - 0.4e1_dp*t342*t131*t116 - (2._dp* &
1397 : t311*t393) + (2._dp*t311*t396) + (2._dp*t311*t399) + (2._dp &
1398 0 : *t389*t315) + t113*t15*t535*t115 - t113*t314*t395
1399 : t1051 = -t113*t314*t398 - 2._dp*t389*t319 - t113*t392*t318 &
1400 : + 2._dp*t811*t31*t454*t84*t184*t227 + t811*t656*t812* &
1401 : t352 - t113*t114*t317*t567 - 2._dp*t389*t323 - t113*t392 &
1402 : *t322 + t811*t656*t254*t227 + 2._dp*t811*t80*t871 - t113 &
1403 0 : *t114*t321*t909
1404 0 : t1056 = 0.1e1_dp/t206
1405 0 : t1062 = t851*t852*t211
1406 0 : t1066 = t331*t332*t227*t83
1407 0 : t1069 = t331*t333*t352
1408 : t1073 = (2._dp*t77*t871) - (t77*t94*t909) + f12*(-0.4e1_dp &
1409 : /0.3e1_dp*t874*t257 - 0.2e1_dp/0.3e1_dp*t238*t15*t360*t7 &
1410 : - (4._dp*t343*t260) - 0.2e1_dp*t79*t197*t360 + (2._dp*t343 &
1411 : *t267) + t79*t70*(F2*t535*t66 - t263*t349 - t357 &
1412 : *t250 + 2._dp*t86*t902 - t86*t906))*t95 - (2._dp*t270*t366) &
1413 : - (2._dp*t364*t273) + (6._dp*t92*C*t301*t352) - (2._dp &
1414 : *t92*t272*t909) + (-0.4e1_dp/0.3e1_dp*t874*t277 - 0.2e1_dp/ &
1415 : 0.3e1_dp*t238*t15*t379*t7 - (4._dp*t343*t280) - 0.2e1_dp* &
1416 : t79*t197*t379 + (2._dp*t343*t294) + t79*t70*(-0.4e1_dp/ &
1417 : 0.3e1_dp*t371*t124*t126 - (4._dp*t372*t132) - 0.16e2_dp/0.3e1_dp &
1418 : *t375*t139*t142 - (16._dp*t376*t146)))*E*t109 - (3._dp &
1419 : *t297*t385) - (3._dp*t383*t301) + (12._dp*t107*t759 &
1420 : *t253*t352) - (3._dp*t107*t300*t909) + (t111*(t989 &
1421 : + (t1019 + t1051)*t326*t328*t335 - 2._dp*t325*t1056*t328 &
1422 0 : *t335 - t848*t1062 + t329*t1066 + t329*t1069))
1423 0 : e_ndrho_rho = e_ndrho_rho + (-0.4e1_dp/0.3e1_dp*t235*t408 - t76*t1073*Clda)*sx0
1424 0 : t1076 = t352**2
1425 0 : t1080 = t69*t13
1426 0 : t1094 = t454*t605
1427 0 : t1098 = t154*t624
1428 : t1101 = 2._dp*t1080*t114*t66 + 4._dp*t343*t347 - 4._dp*t389*t350 &
1429 : + t79*t70*t596*t66 - 2._dp*t113*t392*t349 + 2._dp*t113*t114 &
1430 0 : *t1094 - t113*t114*t1098
1431 0 : t1154 = d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
1432 : t1191 = 2._dp*t1080*t116 + 4._dp*t389*t393 - 4._dp*t389*t396 - 4._dp* &
1433 : t389*t399 + t113*t15*t596*t115 - 2._dp*t113*t392*t395 - &
1434 : 2._dp*t113*t392*t398 + 2._dp*t113*t114*t806*t605 + 2._dp*t811 &
1435 : *t656*t94*t227*t352 - t113*t114*t317*t624 + 2._dp*t113 &
1436 0 : *t114*t820*t1076 - t113*t114*t321*t1101
1437 : t1205 = 2._dp*t77*t109*t1076 - t77*t94*t1101 + f12*(2._dp*t69 &
1438 : *t89 + 4._dp*t343*t361 + t79*t70*(F2*t596*t66 - 2._dp*t357 &
1439 : *t349 + 2._dp*t86*t1094 - t86*t1098))*t95 - 4._dp*t364*t366 &
1440 : + 6._dp*t92*t714*t1076 - 2._dp*t92*t272*t1101 + (2._dp*t69*t104 &
1441 : + 4._dp*t343*t380 + t79*t70*(2._dp*g2*t4*t16 + 12._dp*g3*t1 &
1442 : *t21*t29))*E*t109 - 6._dp*t383*t385 + 12._dp*t107*t759* &
1443 : t1076 - 3._dp*t107*t300*t1101 + t111*(t1154 + t1191*t326*t328 &
1444 : *t335 - 2._dp*t401*t1056*t328*t335 - t402*t847*t1062 &
1445 0 : + t403*t1066 + t403*t1069)
1446 0 : e_ndrho_ndrho = e_ndrho_ndrho + (-t76*t1205*Clda)*sx0
1447 : END IF
1448 :
1449 329966 : END SUBROUTINE xwpbe_lda_calc_01
1450 :
1451 : ! **************************************************************************************************
1452 : !> \brief Evaluates the screened hole averaged PBE exchange functional for lda.
1453 : !> \param e_0 ...
1454 : !> \param e_rho ...
1455 : !> \param e_ndrho ...
1456 : !> \param e_rho_rho ...
1457 : !> \param e_ndrho_rho ...
1458 : !> \param e_ndrho_ndrho ...
1459 : !> \param rho , ndrho: density and norm of the density gradient
1460 : !> \param ndrho ...
1461 : !> \param omega scaling factor
1462 : !> \param sscale scaling factor to enforce Lieb-Oxford bound
1463 : !> \param sx scaling factor
1464 : !> \param order degree of the derivative that should be evaluated,
1465 : !> if positive all the derivatives up to the given degree are evaluated,
1466 : !> if negative only the given degree is calculated
1467 : !> \par History
1468 : !> 05.2007 created [Manuel Guidon]
1469 : !> \author Manuel Guidon
1470 : !> \note
1471 : !> This routine evaluates the exact functional for omega!=0.
1472 : ! **************************************************************************************************
1473 25797052 : SUBROUTINE xwpbe_lda_calc_1(e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
1474 : e_ndrho_ndrho, rho, ndrho, omega, sscale, sx, order)
1475 : REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_rho_rho, &
1476 : e_ndrho_rho, e_ndrho_ndrho
1477 : REAL(KIND=dp), INTENT(IN) :: rho, ndrho, omega, sscale, sx
1478 : INTEGER, INTENT(IN) :: order
1479 :
1480 : REAL(KIND=dp) :: d2Qndrhondrho, d2Qrhondrho, d2Qrhorho, dQndrho, dQrho, Q, t1, t10, t1001, &
1481 : t1009, t1011, t102, t1024, t1035, t104, t105, t1052, t1066, t1068, t1069, t1071, t1072, &
1482 : t1077, t1078, t1079, t108, t1081, t1082, t1085, t1086, t1087, t109, t1090, t1091, t1094, &
1483 : t1097, t1098, t11, t110, t1100, t111, t1113, t1115, t1119, t1123, t1126, t1127, t1129, &
1484 : t113, t1132, t1134, t1135, t1136, t1139, t115, t116, t1168, t1169, t117, t1171, t1173, &
1485 : t1176, t1178, t118, t1181, t1185, t119, t12, t120, t1208, t1209, t121, t1214, t1220, &
1486 : t123, t1236, t1237, t124, t1240, t1242, t1243, t125, t1257, t1258
1487 : REAL(KIND=dp) :: t126, t1264, t1265, t127, t128, t1281, t1282, t1285, t1287, t129, t1294, &
1488 : t1297, t13, t1301, t1304, t1305, t1306, t1309, t131, t1310, t1317, t1318, t132, t1324, &
1489 : t1325, t1326, t133, t1355, t136, t1379, t1381, t1382, t1392, t14, t140, t1402, t1409, &
1490 : t141, t142, t1433, t1437, t144, t1442, t1445, t145, t1456, t1457, t147, t1473, t1478, &
1491 : t1479, t148, t149, t1491, t1492, t1498, t15, t150, t1501, t151, t152, t1520, t1524, t153, &
1492 : t1531, t1535, t154, t1543, t1546, t1547, t1548, t155, t1551, t1555, t1559, t156, t1562, &
1493 : t1563, t1564, t1568, t157, t1572, t1573, t1579, t158, t1580, t159
1494 : REAL(KIND=dp) :: t1592, t1599, t16, t1602, t1609, t1615, t162, t1624, t1625, t163, t1633, &
1495 : t1649, t1658, t166, t1663, t167, t1677, t168, t1680, t1681, t1682, t1686, t169, t1693, &
1496 : t1697, t17, t170, t1709, t1710, t1714, t1722, t1723, t1726, t1729, t1731, t174, t1740, &
1497 : t176, t1767, t1768, t177, t1770, t1781, t1786, t1791, t18, t180, t1802, t1804, t1805, &
1498 : t181, t1816, t1827, t1835, t1839, t1846, t185, t1853, t1854, t186, t1860, t1868, t1880, &
1499 : t1881, t1885, t189, t1898, t19, t190, t1906, t1907, t192, t1923, t193, t1932, t1938, &
1500 : t194, t195, t1951, t1956, t1961, t1967, t197, t1977, t198, t1983, t1984
1501 : REAL(KIND=dp) :: t1988, t199, t1995, t2, t200, t202, t2028, t205, t2059, t2072, t2073, t209, &
1502 : t2099, t21, t210, t2108, t213, t214, t2142, t2144, t2150, t2173, t2184, t219, t2197, t22, &
1503 : t221, t222, t2224, t223, t224, t2240, t2245, t2254, t2258, t2267, t2269, t227, t2271, &
1504 : t2274, t228, t2280, t2282, t2285, t2291, t2297, t23, t2305, t2311, t2316, t2323, t2329, &
1505 : t233, t2348, t2363, t237, t2371, t2379, t239, t24, t2401, t2405, t241, t2410, t243, &
1506 : t2437, t2442, t2449, t2452, t2455, t2457, t246, t247, t2473, t2484, t2499, t25, t250, &
1507 : t251, t2512, t252, t2529, t253, t2543, t255, t256, t257, t2573, t258
1508 : REAL(KIND=dp) :: t263, t264, t265, t267, t2688, t27, t270, t2707, t271, t2715, t273, t275, &
1509 : t276, t2764, t2774, t28, t280, t2808, t2810, t2838, t284, t2841, t2844, t2846, t285, &
1510 : t286, t2875, t288, t2880, t2884, t289, t29, t290, t2927, t293, t294, t295, t2963, t2971, &
1511 : t2975, t2979, t298, t2994, t3, t3001, t303, t3033, t305, t307, t31, t310, t311, t312, &
1512 : t313, t3139, t315, t316, t3167, t318, t319, t32, t321, t326, t329, t330, t332, t333, &
1513 : t335, t336, t338, t339, t34, t340, t342, t343, t345, t346, t347, t348, t349, t35, t351, &
1514 : t352, t353, t354, t357, t358, t36, t361, t362, t363, t364, t368, t371
1515 : REAL(KIND=dp) :: t372, t373, t374, t375, t376, t377, t378, t38, t383, t384, t385, t386, t39, &
1516 : t390, t392, t398, t4, t401, t402, t403, t404, t406, t409, t41, t411, t412, t415, t416, &
1517 : t419, t42, t420, t421, t424, t425, t426, t428, t429, t432, t433, t437, t44, t440, t441, &
1518 : t442, t444, t446, t449, t452, t453, t454, t457, t46, t461, t463, t465, t468, t469, t472, &
1519 : t475, t478, t479, t48, t481, t486, t49, t493, t495, t498, t499, t5, t502, t503, t504, &
1520 : t507, t508, t509, t510, t511, t513, t514, t515, t517, t518, t522, t525, t529, t530, t531, &
1521 : t532, t533, t534, t535, t537, t538, t539, t54, t540, t542, t55
1522 : REAL(KIND=dp) :: t550, t551, t552, t553, t554, t556, t557, t558, t56, t562, t563, t567, &
1523 : t569, t571, t572, t575, t576, t577, t578, t58, t581, t582, t583, t587, t588, t589, t592, &
1524 : t596, t597, t6, t60, t602, t603, t608, t61, t613, t617, t620, t621, t624, t626, t629, &
1525 : t63, t631, t634, t638, t639, t644, t645, t65, t653, t655, t656, t657, t658, t659, t663, &
1526 : t666, t669, t67, t673, t679, t68, t681, t685, t689, t69, t690, t691, t697, t698, t7, t70, &
1527 : t701, t71, t711, t713, t717, t718, t72, t721, t728, t73, t735, t736, t739, t74, t740, &
1528 : t746, t747, t748, t75, t752, t753, t754, t755, t759, t761, t763, t765
1529 : REAL(KIND=dp) :: t769, t77, t771, t772, t779, t78, t780, t781, t783, t784, t787, t791, t792, &
1530 : t799, t8, t80, t800, t801, t803, t804, t808, t81, t810, t812, t815, t816, t817, t82, &
1531 : t820, t823, t826, t83, t832, t834, t836, t84, t842, t845, t846, t848, t849, t85, t851, &
1532 : t865, t867, t87, t870, t871, t873, t874, t876, t877, t88, t880, t884, t885, t888, t889, &
1533 : t891, t892, t893, t897, t898, t9, t90, t902, t904, t907, t908, t909, t91, t910, t916, &
1534 : t918, t919, t92, t93, t930, t932, t933, t937, t94, t942, t945, t95, t951, t954, t958, &
1535 : t96, t962, t965, t968, t97, t971, t972, t979, t982, t988, t99
1536 :
1537 25797052 : IF (order >= 0) THEN
1538 25797052 : t1 = ndrho**2
1539 25797052 : t2 = r2**2
1540 25797052 : t3 = 0.1e1_dp/t2
1541 25797052 : t4 = t1*t3
1542 25797052 : t5 = pi**2
1543 25797052 : t6 = r3*t5
1544 25797052 : t7 = t6*rho
1545 25797052 : t8 = t7**(0.1e1_dp/0.3e1_dp)
1546 25797052 : t9 = t8**2
1547 25797052 : t10 = 0.1e1_dp/t9
1548 25797052 : t11 = t4*t10
1549 25797052 : t12 = rho**2
1550 25797052 : t13 = 0.1e1_dp/t12
1551 25797052 : t14 = sscale**2
1552 25797052 : t15 = t13*t14
1553 25797052 : t16 = a1*t1
1554 25797052 : t17 = t16*t3
1555 25797052 : t18 = t10*t13
1556 25797052 : t19 = t18*t14
1557 25797052 : t21 = t1**2
1558 25797052 : t22 = a2*t21
1559 25797052 : t23 = t2**2
1560 25797052 : t24 = 0.1e1_dp/t23
1561 25797052 : t25 = t22*t24
1562 25797052 : t27 = 0.1e1_dp/t8/t7
1563 25797052 : t28 = t12**2
1564 25797052 : t29 = 0.1e1_dp/t28
1565 25797052 : t31 = t14**2
1566 25797052 : t32 = t27*t29*t31
1567 25797052 : t34 = t17*t19 + t25*t32
1568 25797052 : t35 = a3*t21
1569 25797052 : t36 = t35*t24
1570 25797052 : t38 = t21*ndrho
1571 25797052 : t39 = a4*t38
1572 25797052 : t41 = 0.1e1_dp/t23/r2
1573 25797052 : t42 = t39*t41
1574 25797052 : t44 = 0.1e1_dp/t9/t7
1575 25797052 : t46 = 0.1e1_dp/t28/rho
1576 25797052 : t48 = t31*sscale
1577 25797052 : t49 = t44*t46*t48
1578 25797052 : t54 = 0.1e1_dp/t23/t2
1579 25797052 : t55 = a5*t21*t1*t54
1580 25797052 : t56 = r3**2
1581 25797052 : t58 = t5**2
1582 25797052 : t60 = 0.1e1_dp/t56/t58
1583 25797052 : t61 = t28**2
1584 25797052 : t63 = t31*t14
1585 25797052 : t65 = t60/t61*t63
1586 25797052 : t67 = r1 + t36*t32 + t42*t49 + t55*t65
1587 25797052 : t68 = 0.1e1_dp/t67
1588 25797052 : t69 = t34*t68
1589 25797052 : t70 = t15*t69
1590 25797052 : t71 = t11*t70
1591 25797052 : t72 = omega**2
1592 25797052 : t73 = beta*t72
1593 25797052 : t74 = t73*t10
1594 25797052 : t75 = t71 + t74
1595 25797052 : t77 = 0.1e1_dp/A
1596 25797052 : Q = f94*t75*t77
1597 25797052 : t78 = rho**(0.1e1_dp/0.3e1_dp)
1598 25797052 : t80 = t78*rho*f89
1599 25797052 : t81 = B*f12
1600 25797052 : t82 = t71 + DD
1601 25797052 : t83 = 0.1e1_dp/t82
1602 25797052 : t84 = t81*t83
1603 25797052 : t85 = F2*t34
1604 25797052 : t87 = F1 + t85*t68
1605 25797052 : t88 = t15*t87
1606 25797052 : t90 = t11*t88 + r1
1607 25797052 : t91 = f12*t90
1608 25797052 : t92 = t82**2
1609 25797052 : t93 = 0.1e1_dp/t92
1610 25797052 : t94 = C*t93
1611 25797052 : t95 = t91*t94
1612 25797052 : t96 = f34*pi
1613 25797052 : t97 = rootpi
1614 25797052 : t99 = r6*C
1615 25797052 : t102 = r4*B
1616 25797052 : t104 = r8*A
1617 25797052 : t105 = t92*t82
1618 25797052 : t108 = t97*(r15*E + t99*t90*t82 + t102*t92 + t104*t105)
1619 25797052 : t109 = 0.1e1_dp/r16
1620 25797052 : t110 = SQRT(t82)
1621 25797052 : t111 = t110*t105
1622 25797052 : t113 = t109/t111
1623 25797052 : t115 = SQRT(A)
1624 25797052 : t116 = f94*t34
1625 25797052 : t117 = t68*t1
1626 25797052 : t118 = t116*t117
1627 25797052 : t119 = t3*t10
1628 25797052 : t120 = t15*t77
1629 25797052 : t121 = t119*t120
1630 25797052 : t123 = EXP(t118*t121)
1631 25797052 : t124 = t115*t123
1632 25797052 : t125 = f32*ndrho
1633 25797052 : t126 = 0.1e1_dp/r2
1634 25797052 : t127 = t125*t126
1635 25797052 : t128 = 0.1e1_dp/t8
1636 25797052 : t129 = 0.1e1_dp/rho
1637 25797052 : t131 = t69*t77
1638 25797052 : t132 = SQRT(t131)
1639 25797052 : t133 = sscale*t132
1640 25797052 : t136 = erfc(t127*t128*t129*t133)
1641 25797052 : t140 = 0.1e1_dp/f1516
1642 25797052 : t141 = (t96 + t108*t113 - t96*t124*t136)*t140
1643 25797052 : t142 = 0.1e1_dp/t97
1644 25797052 : t144 = 0.1e1_dp/E
1645 25797052 : t145 = t142*t111*t144
1646 25797052 : t147 = -t141*t145 + r1
1647 25797052 : t148 = t147*E
1648 25797052 : t149 = 0.1e1_dp/t105
1649 25797052 : t150 = t148*t149
1650 25797052 : t151 = f158*E
1651 25797052 : t152 = t147*t83
1652 25797052 : t153 = t72*t10
1653 25797052 : t154 = t71 + DD + t153
1654 25797052 : t155 = t154**2
1655 25797052 : t156 = t155**2
1656 25797052 : t157 = t156*t154
1657 25797052 : t158 = SQRT(t157)
1658 25797052 : t159 = 0.1e1_dp/t158
1659 25797052 : t162 = SQRT(t154)
1660 25797052 : t163 = 0.1e1_dp/t162
1661 25797052 : t166 = f68*C
1662 25797052 : t167 = t90*t83
1663 25797052 : t168 = t155*t154
1664 25797052 : t169 = SQRT(t168)
1665 25797052 : t170 = 0.1e1_dp/t169
1666 : t174 = (-t151*t152*t159 - t81*t83*t163 - t166*t167*t170) &
1667 25797052 : *omega
1668 25797052 : t176 = f52*E
1669 25797052 : t177 = t147*t93
1670 25797052 : t180 = f12*C
1671 25797052 : t181 = t90*t93
1672 25797052 : t185 = t72*omega
1673 25797052 : t186 = (-t176*t177*t159 - t180*t181*t170)*t185
1674 25797052 : t189 = 0.1e1_dp/r3/t5
1675 25797052 : t190 = t189*t129
1676 25797052 : t192 = t72**2
1677 25797052 : t193 = t192*omega
1678 25797052 : t194 = t159*t193
1679 25797052 : t195 = t194*t44
1680 25797052 : t197 = f12*A
1681 25797052 : t198 = exei(Q)
1682 25797052 : t199 = t71 + DD + t74
1683 25797052 : t200 = 0.1e1_dp/t199
1684 25797052 : t202 = LOG(t75*t200)
1685 25797052 : t205 = SQRT(t199)
1686 25797052 : t209 = t115*f34
1687 25797052 : t210 = exer(Q)
1688 25797052 : t213 = (t197*t97/t205 - t209*t210)*alpha1
1689 25797052 : t214 = omega*t128
1690 25797052 : t219 = (t197*t200 - f98*t198)*alpha2
1691 25797052 : t221 = A*f14
1692 25797052 : t222 = t199**2
1693 25797052 : t223 = t222*t199
1694 25797052 : t224 = SQRT(t223)
1695 25797052 : t227 = SQRT(t75)
1696 25797052 : t228 = 0.1e1_dp/t227
1697 25797052 : t233 = 0.1e1_dp/t115
1698 : t237 = (t97*(t221/t224 - f98*t228) + f2716*t210*t233)*alpha3 &
1699 25797052 : *t185
1700 25797052 : t239 = 0.1e1_dp/t75
1701 25797052 : t241 = 0.1e1_dp/t222
1702 25797052 : t243 = f8132*t77
1703 25797052 : t246 = (-f98*t239 + t197*t241 + t243*t198)*alpha4
1704 25797052 : t247 = t192*t27
1705 25797052 : t250 = t75**2
1706 25797052 : t251 = t250*t75
1707 25797052 : t252 = SQRT(t251)
1708 25797052 : t253 = 0.1e1_dp/t252
1709 25797052 : t255 = f38*A
1710 25797052 : t256 = t222**2
1711 25797052 : t257 = t256*t199
1712 25797052 : t258 = SQRT(t257)
1713 25797052 : t263 = A**2
1714 25797052 : t264 = t263*A
1715 25797052 : t265 = SQRT(t264)
1716 25797052 : t267 = f24364/t265
1717 : t270 = (t97*(t243*t228 - f916*t253 + t255/t258) - t267*t210) &
1718 25797052 : *alpha5
1719 25797052 : t271 = t193*t44
1720 25797052 : t273 = 0.1e1_dp/t223
1721 25797052 : t275 = 0.1e1_dp/t250
1722 25797052 : t276 = f98*t275
1723 25797052 : t280 = f729128/t263
1724 25797052 : t284 = t192*t72
1725 : t285 = (A*t273 - t276 + t243*r1*t239 - t280*t198)*alpha6 &
1726 25797052 : *t284
1727 25797052 : t286 = t60*t13
1728 25797052 : t288 = f1516*A
1729 25797052 : t289 = t256*t223
1730 25797052 : t290 = SQRT(t289)
1731 25797052 : t293 = t250**2
1732 25797052 : t294 = t293*t75
1733 25797052 : t295 = SQRT(t294)
1734 25797052 : t298 = f8164*t77
1735 25797052 : t303 = t263**2
1736 25797052 : t305 = SQRT(t303*A)
1737 25797052 : t307 = f2187256/t305
1738 : t310 = (t97*(t288/t290 - f2732/t295 + t298*t253 - t280*t228) &
1739 25797052 : + t307*t210)*alpha7
1740 25797052 : t311 = t192*t185
1741 25797052 : t312 = t56*t58
1742 25797052 : t313 = t312*t12
1743 25797052 : t315 = 0.1e1_dp/t8/t313
1744 25797052 : t316 = t311*t315
1745 25797052 : t318 = r3*A
1746 25797052 : t319 = 0.1e1_dp/t256
1747 25797052 : t321 = 0.1e1_dp/t251
1748 25797052 : t326 = f6561512/t264
1749 : t329 = (t318*t319 - f94*t321 + t243*t275 - t280*t239 + t326 &
1750 25797052 : *t198)*alpha8
1751 25797052 : t330 = t192**2
1752 25797052 : t332 = 0.1e1_dp/t9/t313
1753 25797052 : t333 = t330*t332
1754 : t335 = t84 + t95 + t150 + t174*t128 + t186*t190 - t150*t195 + &
1755 : t197*(t198 + t202) + t213*t214 + t219*t153 + t237*t190 + &
1756 25797052 : t246*t247 + t270*t271 + t285*t286 + t310*t316 + t329*t333
1757 25797052 : t336 = t335*Clda
1758 25797052 : e_0 = e_0 + (-t80*t336)*sx
1759 : END IF
1760 25797052 : IF (order >= 1 .OR. order == -1) THEN
1761 16256926 : t338 = t44*t13
1762 16256926 : t339 = t4*t338
1763 16256926 : t340 = t14*t34
1764 16256926 : t342 = t68*r3*t5
1765 16256926 : t343 = t340*t342
1766 16256926 : t345 = 0.2e1_dp/0.3e1_dp*t339*t343
1767 16256926 : t346 = t12*rho
1768 16256926 : t347 = 0.1e1_dp/t346
1769 16256926 : t348 = t347*t14
1770 16256926 : t349 = t348*t69
1771 16256926 : t351 = 2._dp*t11*t349
1772 16256926 : t352 = t3*t44
1773 16256926 : t353 = t16*t352
1774 16256926 : t354 = t15*t6
1775 16256926 : t357 = t10*t347
1776 16256926 : t358 = t357*t14
1777 16256926 : t361 = t24*t315
1778 16256926 : t362 = t22*t361
1779 16256926 : t363 = t29*t31
1780 16256926 : t364 = t363*t6
1781 16256926 : t368 = t27*t46*t31
1782 : t371 = -0.2e1_dp/0.3e1_dp*t353*t354 - (2._dp*t17*t358) - 0.4e1_dp &
1783 16256926 : /0.3e1_dp*t362*t364 - (4._dp*t25*t368)
1784 16256926 : t372 = t371*t68
1785 16256926 : t373 = t15*t372
1786 16256926 : t374 = t11*t373
1787 16256926 : t375 = t4*t18
1788 16256926 : t376 = t67**2
1789 16256926 : t377 = 0.1e1_dp/t376
1790 16256926 : t378 = t35*t361
1791 16256926 : t383 = t41*t332
1792 16256926 : t384 = t39*t383
1793 16256926 : t385 = t46*t48
1794 16256926 : t386 = t385*t6
1795 16256926 : t390 = 0.1e1_dp/t28/t12
1796 16256926 : t392 = t44*t390*t48
1797 16256926 : t398 = t60/t61/rho*t63
1798 : t401 = -0.4e1_dp/0.3e1_dp*t378*t364 - (4._dp*t36*t368) - 0.5e1_dp &
1799 16256926 : /0.3e1_dp*t384*t386 - (5._dp*t42*t392) - (8._dp*t55*t398)
1800 16256926 : t402 = t377*t401
1801 16256926 : t403 = t340*t402
1802 16256926 : t404 = t375*t403
1803 16256926 : t406 = t44*r3*t5
1804 16256926 : t409 = -t345 - t351 + t374 - t404 - 0.2e1_dp/0.3e1_dp*t73*t406
1805 16256926 : dQrho = f94*t409*t77
1806 16256926 : t411 = ndrho*t3
1807 16256926 : t412 = t411*t10
1808 16256926 : t415 = a1*ndrho
1809 16256926 : t416 = t415*t3
1810 16256926 : t419 = t1*ndrho
1811 16256926 : t420 = a2*t419
1812 16256926 : t421 = t420*t24
1813 16256926 : t424 = 2._dp*t416*t19 + 4._dp*t421*t32
1814 16256926 : t425 = t424*t68
1815 16256926 : t426 = t15*t425
1816 16256926 : t428 = a3*t419
1817 16256926 : t429 = t428*t24
1818 16256926 : t432 = a4*t21
1819 16256926 : t433 = t432*t41
1820 16256926 : t437 = a5*t38*t54
1821 16256926 : t440 = 4._dp*t429*t32 + 5._dp*t433*t49 + 6._dp*t437*t65
1822 16256926 : t441 = t377*t440
1823 16256926 : t442 = t340*t441
1824 16256926 : t444 = 2._dp*t412*t70 + t11*t426 - t375*t442
1825 16256926 : dQndrho = f94*t444*t77
1826 16256926 : t446 = t78*f89
1827 16256926 : t449 = t60*t347
1828 16256926 : t452 = C*t149
1829 16256926 : t453 = -t345 - t351 + t374 - t404
1830 16256926 : t454 = t452*t453
1831 16256926 : t457 = t329*t330
1832 16256926 : t461 = t56*r3*t58*t5*t346
1833 16256926 : t463 = 0.1e1_dp/t9/t461
1834 16256926 : t465 = t463*r3*t5
1835 16256926 : t468 = t14*t87
1836 16256926 : t469 = t468*t6
1837 16256926 : t472 = t348*t87
1838 16256926 : t475 = F2*t371
1839 16256926 : t478 = t475*t68 - t85*t402
1840 16256926 : t479 = t15*t478
1841 : t481 = -0.2e1_dp/0.3e1_dp*t339*t469 - (2._dp*t11*t472) + (t11 &
1842 16256926 : *t479)
1843 16256926 : t486 = t82*t453
1844 : t493 = t97*(t99*t481*t82 + t99*t90*t453 + 2._dp*t102*t486 &
1845 16256926 : + 3._dp*t104*t92*t453)
1846 16256926 : t495 = t92**2
1847 16256926 : t498 = t109/t110/t495
1848 16256926 : t499 = t498*t453
1849 16256926 : t502 = t96*t115
1850 16256926 : t503 = f94*t371
1851 16256926 : t504 = t503*t117
1852 16256926 : t507 = t377*t1*t3
1853 16256926 : t508 = t116*t507
1854 16256926 : t509 = t14*t77
1855 16256926 : t510 = t509*t401
1856 16256926 : t511 = t18*t510
1857 16256926 : t513 = t117*t3
1858 16256926 : t514 = t116*t513
1859 16256926 : t515 = t338*t14
1860 16256926 : t517 = t77*r3*t5
1861 16256926 : t518 = t515*t517
1862 16256926 : t522 = t119*t348*t77
1863 : t525 = t504*t121 - t508*t511 - 0.2e1_dp/0.3e1_dp*t514*t518 - (2._dp &
1864 16256926 : *t118*t522)
1865 16256926 : t529 = rootpi
1866 16256926 : t530 = 0.1e1_dp/t529
1867 16256926 : t531 = t123*t530
1868 16256926 : t532 = f32**2
1869 16256926 : t533 = t532*t1
1870 16256926 : t534 = t533*t119
1871 16256926 : t535 = t15*t131
1872 16256926 : t537 = EXP(-t534*t535)
1873 16256926 : t538 = t126*t27
1874 16256926 : t539 = t125*t538
1875 16256926 : t540 = t129*sscale
1876 16256926 : t542 = t132*r3*t5
1877 16256926 : t550 = t125*t126*t128
1878 16256926 : t551 = 0.1e1_dp/t132
1879 16256926 : t552 = t372*t77
1880 16256926 : t553 = t34*t377
1881 16256926 : t554 = t77*t401
1882 16256926 : t556 = t552 - t553*t554
1883 16256926 : t557 = t551*t556
1884 16256926 : t558 = t540*t557
1885 : t562 = t537*(-t539*t540*t542/0.3e1_dp - t127*t128*t13*t133 &
1886 16256926 : + t550*t558/0.2e1_dp)
1887 16256926 : t563 = t531*t562
1888 : t567 = (t493*t113 - 0.7e1_dp/0.2e1_dp*t108*t499 - (t502*t525 &
1889 16256926 : *t123*t136) + (2._dp*t502*t563))*t140
1890 16256926 : t569 = t141*t142
1891 16256926 : t571 = t110*t92*t144
1892 16256926 : t572 = t571*t453
1893 16256926 : t575 = -t567*t145 - 0.7e1_dp/0.2e1_dp*t569*t572
1894 16256926 : t576 = t575*E
1895 16256926 : t577 = t576*t149
1896 16256926 : t578 = t189*t13
1897 16256926 : t581 = 0.1e1_dp/t158/t157
1898 16256926 : t582 = t149*t581
1899 16256926 : t583 = t148*t582
1900 16256926 : t587 = -t345 - t351 + t374 - t404 - 0.2e1_dp/0.3e1_dp*t72*t44*t6
1901 16256926 : t588 = t156*t587
1902 16256926 : t589 = t271*t588
1903 16256926 : t592 = t219*t72
1904 16256926 : t596 = 0.1e1_dp/t224/t223
1905 16256926 : t597 = t596*t222
1906 16256926 : t602 = 0.1e1_dp/t227/t75
1907 16256926 : t603 = f98*t602
1908 16256926 : t608 = dexerrho(Q, dQrho)
1909 : t613 = (t97*(-0.3e1_dp/0.2e1_dp*t221*t597*t409 + t603*t409/ &
1910 16256926 : 0.2e1_dp) + f2716*t608*t233)*alpha3*t185
1911 16256926 : t617 = f12*t481
1912 16256926 : t620 = 0.1e1_dp/t495
1913 16256926 : t621 = t620*t453
1914 16256926 : t624 = t213*omega
1915 16256926 : t626 = t27*r3*t5
1916 16256926 : t629 = t246*t192
1917 16256926 : t631 = t315*r3*t5
1918 16256926 : t634 = t602*t409
1919 16256926 : t638 = 0.1e1_dp/t252/t251
1920 16256926 : t639 = f916*t638
1921 16256926 : t644 = 0.1e1_dp/t258/t257
1922 16256926 : t645 = t644*t256
1923 : t653 = (t97*(-t243*t634/0.2e1_dp + 0.3e1_dp/0.2e1_dp*t639*t250* &
1924 16256926 : t409 - 0.5e1_dp/0.2e1_dp*t255*t645*t409) - t267*t608)*alpha5
1925 : t655 = -(2._dp*t285*t449) - (2._dp*t91*t454) - 0.8e1_dp/0.3e1_dp &
1926 : *t457*t465 + t577 - t186*t578 + 0.5e1_dp/0.2e1_dp*t583*t589 &
1927 : - 0.2e1_dp/0.3e1_dp*t592*t406 + t613*t190 - t81*t93*t453 + &
1928 : t617*t94 - t237*t578 - (3._dp*t148*t621) - t624*t626/0.3e1_dp &
1929 16256926 : - 0.4e1_dp/0.3e1_dp*t629*t631 + t653*t271
1930 16256926 : t656 = t149*t159
1931 16256926 : t657 = t148*t656
1932 16256926 : t658 = t193*t332
1933 16256926 : t659 = t658*t6
1934 16256926 : t663 = t273*t409
1935 16256926 : t666 = dexeirho(Q, dQrho)
1936 16256926 : t669 = (t276*t409 - 2._dp*t197*t663 + t243*t666)*alpha4
1937 16256926 : t673 = t97/t205/t199
1938 16256926 : t679 = (-t197*t673*t409/0.2e1_dp - t209*t608)*alpha1
1939 16256926 : t681 = t241*t409
1940 16256926 : t685 = (-t197*t681 - f98*t666)*alpha2
1941 16256926 : t689 = 0.1e1_dp/t290/t289
1942 16256926 : t690 = t256*t222
1943 16256926 : t691 = t689*t690
1944 16256926 : t697 = f2732/t295/t294
1945 16256926 : t698 = t293*t409
1946 16256926 : t701 = t638*t250
1947 : t711 = (t97*(-0.7e1_dp/0.2e1_dp*t288*t691*t409 + 0.5e1_dp/0.2e1_dp &
1948 : *t697*t698 - 0.3e1_dp/0.2e1_dp*t298*t701*t409 + t280*t634/ &
1949 16256926 : 0.2e1_dp) + t307*t608)*alpha7
1950 16256926 : t713 = 0.1e1_dp/t257
1951 16256926 : t717 = 0.1e1_dp/t293
1952 16256926 : t718 = f94*t717
1953 16256926 : t721 = t321*t409
1954 : t728 = (-4._dp*t318*t713*t409 + 3._dp*t718*t409 - 2._dp*t243*t721 &
1955 16256926 : + t280*t275*t409 + t326*t666)*alpha8
1956 16256926 : t735 = t176*t147
1957 16256926 : t736 = t656*t453
1958 16256926 : t739 = t93*t581
1959 16256926 : t740 = t739*t588
1960 16256926 : t746 = t180*t90
1961 16256926 : t747 = t149*t170
1962 16256926 : t748 = t747*t453
1963 16256926 : t752 = 0.1e1_dp/t169/t168
1964 16256926 : t753 = t93*t752
1965 16256926 : t754 = t155*t587
1966 16256926 : t755 = t753*t754
1967 : t759 = (-t176*t575*t93*t159 + (2._dp*t735*t736) + 0.5e1_dp/ &
1968 : 0.2e1_dp*(t735)*(t740) - t180*t481*t93*t170 + (2._dp &
1969 16256926 : *t746*t748) + 0.3e1_dp/0.2e1_dp*(t746)*(t755))*t185
1970 16256926 : t761 = t310*t311
1971 16256926 : t763 = 0.1e1_dp/t8/t461
1972 16256926 : t765 = t763*r3*t5
1973 16256926 : t769 = t75*t241
1974 16256926 : t771 = t409*t200 - t769*t409
1975 16256926 : t772 = t771*t239
1976 16256926 : t779 = t151*t147
1977 16256926 : t780 = t93*t159
1978 16256926 : t781 = t780*t453
1979 16256926 : t783 = t83*t581
1980 16256926 : t784 = t783*t588
1981 16256926 : t787 = t93*t163
1982 16256926 : t791 = 0.1e1_dp/t162/t154
1983 16256926 : t792 = t83*t791
1984 16256926 : t799 = t166*t90
1985 16256926 : t800 = t93*t170
1986 16256926 : t801 = t800*t453
1987 16256926 : t803 = t83*t752
1988 16256926 : t804 = t803*t754
1989 : t808 = (-t151*t575*t83*t159 + t779*t781 + 0.5e1_dp/0.2e1_dp*t779 &
1990 : *t784 + t81*t787*t453 + t81*t792*t587/0.2e1_dp - t166 &
1991 : *t481*t83*t170 + t799*t801 + 0.3e1_dp/0.2e1_dp*t799*t804)* &
1992 16256926 : omega
1993 16256926 : t810 = t148*t620
1994 16256926 : t812 = t194*t44*t453
1995 16256926 : t815 = t270*t193
1996 16256926 : t816 = t332*r3
1997 16256926 : t817 = t816*t5
1998 16256926 : t820 = A*t319
1999 16256926 : t823 = f98*t321
2000 16256926 : t826 = r1*t275
2001 : t832 = (-3._dp*t820*t409 + 2._dp*t823*t409 - t243*t826*t409 - t280 &
2002 16256926 : *t666)*alpha6*t284
2003 : t834 = 0.5e1_dp/0.3e1_dp*t657*t659 + t669*t247 + t679*t214 + t685 &
2004 : *t153 - t577*t195 + t711*t316 + t728*t333 - t174*t626 &
2005 : /0.3e1_dp + t759*t190 - 0.7e1_dp/0.3e1_dp*t761*t765 + t197*(t666 &
2006 : + t772*t199) + t808*t128 + (3._dp*t810*t812) - 0.5e1_dp/0.3e1_dp &
2007 16256926 : *t815*t817 + t832*t286
2008 16256926 : t836 = (t655 + t834)*Clda
2009 16256926 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t446*t336 - t80*t836)*sx
2010 16256926 : t842 = F2*t424
2011 16256926 : t845 = t842*t68 - t85*t441
2012 16256926 : t846 = t15*t845
2013 16256926 : t848 = 2._dp*t412*t88 + t11*t846
2014 16256926 : t849 = f12*t848
2015 16256926 : t851 = t452*t444
2016 : t865 = t97*(t99*t848*t82 + t99*t90*t444 + 2._dp*t102*t82 &
2017 16256926 : *t444 + 3._dp*t104*t92*t444)
2018 16256926 : t867 = t498*t444
2019 16256926 : t870 = f94*t424
2020 16256926 : t871 = t870*t117
2021 16256926 : t873 = t509*t440
2022 16256926 : t874 = t18*t873
2023 16256926 : t876 = t68*ndrho
2024 16256926 : t877 = t116*t876
2025 16256926 : t880 = t871*t121 - t508*t874 + 2._dp*t877*t121
2026 16256926 : t884 = f32*t126
2027 16256926 : t885 = t884*t128
2028 16256926 : t888 = t425*t77
2029 16256926 : t889 = t77*t440
2030 16256926 : t891 = t888 - t553*t889
2031 16256926 : t892 = t551*t891
2032 16256926 : t893 = t540*t892
2033 16256926 : t897 = t537*(t885*t540*t132 + t550*t893/0.2e1_dp)
2034 16256926 : t898 = t531*t897
2035 : t902 = (t865*t113 - 0.7e1_dp/0.2e1_dp*t108*t867 - (t502*t880 &
2036 16256926 : *t123*t136) + (2._dp*t502*t898))*t140
2037 16256926 : t904 = t571*t444
2038 16256926 : t907 = -t902*t145 - 0.7e1_dp/0.2e1_dp*t569*t904
2039 16256926 : t908 = t907*E
2040 16256926 : t909 = t908*t149
2041 16256926 : t910 = t620*t444
2042 16256926 : t916 = t780*t444
2043 16256926 : t918 = t156*t444
2044 16256926 : t919 = t783*t918
2045 16256926 : t930 = t800*t444
2046 16256926 : t932 = t155*t444
2047 16256926 : t933 = t803*t932
2048 : t937 = (-t151*t907*t83*t159 + t779*t916 + 0.5e1_dp/0.2e1_dp*t779 &
2049 : *t919 + t81*t787*t444 + t81*t792*t444/0.2e1_dp - t166 &
2050 : *t848*t83*t170 + t799*t930 + 0.3e1_dp/0.2e1_dp*t799*t933)* &
2051 16256926 : omega
2052 16256926 : t942 = t656*t444
2053 16256926 : t945 = t739*t918
2054 16256926 : t951 = t747*t444
2055 16256926 : t954 = t753*t932
2056 : t958 = (-t176*t907*t93*t159 + (2._dp*t735*t942) + 0.5e1_dp/ &
2057 : 0.2e1_dp*(t735)*(t945) - t180*t848*t93*t170 + (2._dp &
2058 16256926 : *t746*t951) + 0.3e1_dp/0.2e1_dp*(t746)*(t954))*t185
2059 16256926 : t962 = t194*t44*t444
2060 16256926 : t965 = t271*t918
2061 16256926 : t968 = dexeindrho(Q, dQndrho)
2062 16256926 : t971 = t444*t200 - t769*t444
2063 16256926 : t972 = t971*t239
2064 16256926 : t979 = dexerndrho(Q, dQndrho)
2065 16256926 : t982 = (-t197*t673*t444/0.2e1_dp - t209*t979)*alpha1
2066 16256926 : t988 = (-t197*t241*t444 - f98*t968)*alpha2
2067 : t1001 = (t97*(-0.3e1_dp/0.2e1_dp*t221*t597*t444 + t603*t444/ &
2068 16256926 : 0.2e1_dp) + f2716*t979*t233)*alpha3*t185
2069 16256926 : t1009 = (t276*t444 - 2._dp*t197*t273*t444 + t243*t968)*alpha4
2070 16256926 : t1011 = t602*t444
2071 : t1024 = (t97*(-t243*t1011/0.2e1_dp + 0.3e1_dp/0.2e1_dp*t639*t250 &
2072 16256926 : *t444 - 0.5e1_dp/0.2e1_dp*t255*t645*t444) - t267*t979)*alpha5
2073 : t1035 = (-3._dp*t820*t444 + 2._dp*t823*t444 - t243*t826*t444 - &
2074 16256926 : t280*t968)*alpha6*t284
2075 : t1052 = (t97*(-0.7e1_dp/0.2e1_dp*t288*t691*t444 + 0.5e1_dp/0.2e1_dp &
2076 : *t697*t293*t444 - 0.3e1_dp/0.2e1_dp*t298*t701*t444 + t280 &
2077 16256926 : *t1011/0.2e1_dp) + t307*t979)*alpha7
2078 : t1066 = (-4._dp*t318*t713*t444 + 3._dp*t718*t444 - 2._dp*t243*t321 &
2079 16256926 : *t444 + t280*t275*t444 + t326*t968)*alpha8
2080 : t1068 = -t81*t93*t444 + t849*t94 - (2._dp*t91*t851) + t909 &
2081 : - (3._dp*t148*t910) + t937*t128 + t958*t190 - t909*t195 &
2082 : + (3._dp*t810*t962) + 0.5e1_dp/0.2e1_dp*t583*t965 + t197*(t968 &
2083 : + t972*t199) + t982*t214 + t988*t153 + t1001*t190 + t1009 &
2084 : *t247 + t1024*t271 + t1035*t286 + t1052*t316 + t1066* &
2085 16256926 : t333
2086 16256926 : t1069 = t1068*Clda
2087 16256926 : e_ndrho = e_ndrho + (-t80*t1069)*sx
2088 : END IF
2089 25797052 : IF (order >= 2 .OR. order == -2) THEN
2090 0 : t1071 = t332*t13
2091 0 : t1072 = t4*t1071
2092 0 : t1077 = 0.10e2_dp/0.9e1_dp*t1072*t340*t68*t56*t58
2093 0 : t1078 = t44*t347
2094 0 : t1079 = t4*t1078
2095 0 : t1081 = 0.8e1_dp/0.3e1_dp*t1079*t343
2096 0 : t1082 = t14*t371
2097 0 : t1085 = 0.4e1_dp/0.3e1_dp*t339*t1082*t342
2098 0 : t1086 = t4*t515
2099 0 : t1087 = t6*t401
2100 0 : t1090 = 0.4e1_dp/0.3e1_dp*t1086*t553*t1087
2101 0 : t1091 = t29*t14
2102 0 : t1094 = 6._dp*t11*t1091*t69
2103 0 : t1097 = 4._dp*t11*t348*t372
2104 0 : t1098 = t4*t357
2105 0 : t1100 = 4._dp*t1098*t403
2106 0 : t1113 = t24*t763
2107 0 : t1115 = t363*t312
2108 0 : t1119 = t46*t31*t6
2109 0 : t1123 = t27*t390*t31
2110 : t1126 = 0.10e2_dp/0.9e1_dp*t16*t3*t332*t15*t312 + 0.8e1_dp/0.3e1_dp &
2111 : *t353*t348*t6 + (6._dp*t17*t10*t29*t14) + 0.28e2_dp/ &
2112 : 0.9e1_dp*t22*t1113*t1115 + 0.32e2_dp/0.3e1_dp*t362*t1119 + (20._dp &
2113 0 : *t25*t1123)
2114 0 : t1127 = t1126*t68
2115 0 : t1129 = t11*t15*t1127
2116 0 : t1132 = 2._dp*t375*t1082*t402
2117 0 : t1134 = 0.1e1_dp/t376/t67
2118 0 : t1135 = t401**2
2119 0 : t1136 = t1134*t1135
2120 0 : t1139 = 2._dp*t375*t340*t1136
2121 : t1168 = 0.28e2_dp/0.9e1_dp*t35*t1113*t1115 + 0.32e2_dp/0.3e1_dp*t378 &
2122 : *t1119 + (20._dp*t36*t1123) + 0.40e2_dp/0.9e1_dp*t39*t41* &
2123 : t463*t385*t312 + 0.50e2_dp/0.3e1_dp*t384*t390*t48*t6 + 0.30e2_dp &
2124 : *t42*t44/t28/t346*t48 + (72._dp*t55*t60/t61/t12 &
2125 0 : *t63)
2126 0 : t1169 = t377*t1168
2127 0 : t1171 = t375*t340*t1169
2128 0 : t1173 = t332*t56*t58
2129 : t1176 = t1077 + t1081 - t1085 + t1090 + t1094 - t1097 + t1100 + t1129 &
2130 0 : - t1132 + t1139 - t1171 + 0.10e2_dp/0.9e1_dp*t73*t1173
2131 0 : d2Qrhorho = f94*t1176*t77
2132 0 : t1178 = t411*t338
2133 0 : t1181 = t14*t424
2134 0 : t1185 = t6*t440
2135 : t1208 = -0.4e1_dp/0.3e1_dp*t415*t352*t354 - (4._dp*t416*t358) &
2136 0 : - 0.16e2_dp/0.3e1_dp*t420*t361*t364 - (16._dp*t421*t368)
2137 0 : t1209 = t1208*t68
2138 0 : t1214 = t411*t18
2139 0 : t1220 = t1134*t401*t440
2140 : t1236 = -0.16e2_dp/0.3e1_dp*t428*t361*t364 - (16._dp*t429*t368) &
2141 : - 0.25e2_dp/0.3e1_dp*t432*t383*t386 - (25._dp*t433*t392) &
2142 0 : - (48._dp*t437*t398)
2143 0 : t1237 = t377*t1236
2144 : t1240 = -0.4e1_dp/0.3e1_dp*t1178*t343 - 0.2e1_dp/0.3e1_dp*t339*t1181 &
2145 : *t342 + 0.2e1_dp/0.3e1_dp*t1086*t553*t1185 - (4._dp*t412* &
2146 : t349) - (2._dp*t11*t348*t425) + (2._dp*t1098*t442) + (2._dp &
2147 : *t412*t373) + (t11*t15*t1209) - t375*t1082*t441 &
2148 : - (2._dp*t1214*t403) - t375*t1181*t402 + 0.2e1_dp*t375*t340 &
2149 0 : *t1220 - t375*t340*t1237
2150 0 : d2Qrhondrho = f94*t1240*t77
2151 0 : t1242 = t119*t13
2152 0 : t1243 = t340*t68
2153 0 : t1257 = 2._dp*a1*t3*t19 + 12._dp*a2*t1*t24*t32
2154 0 : t1258 = t1257*t68
2155 0 : t1264 = t440**2
2156 0 : t1265 = t1134*t1264
2157 : t1281 = 12._dp*a3*t1*t24*t32 + 20._dp*a4*t419*t41*t49 + 30._dp &
2158 0 : *a5*t21*t54*t65
2159 0 : t1282 = t377*t1281
2160 : t1285 = 2._dp*t1242*t1243 + 4._dp*t412*t426 - 4._dp*t1214*t442 + t11 &
2161 : *t15*t1258 - 2._dp*t375*t1181*t441 + 2._dp*t375*t340*t1265 &
2162 0 : - t375*t340*t1282
2163 0 : d2Qndrhondrho = f94*t1285*t77
2164 0 : t1287 = t78**2
2165 0 : t1294 = t166*t481
2166 0 : t1297 = t453**2
2167 : t1301 = t1077 + t1081 - t1085 + t1090 + t1094 - t1097 + t1100 + t1129 &
2168 0 : - t1132 + t1139 - t1171
2169 0 : t1304 = t166*t181
2170 0 : t1305 = t752*t453
2171 0 : t1306 = t1305*t754
2172 0 : t1309 = t587**2
2173 0 : t1310 = t154*t1309
2174 : t1317 = t1077 + t1081 - t1085 + t1090 + t1094 - t1097 + t1100 + t1129 &
2175 0 : - t1132 + t1139 - t1171 + 0.10e2_dp/0.9e1_dp*t72*t332*t312
2176 0 : t1318 = t155*t1317
2177 0 : t1324 = 0.1e1_dp/t169/t156/t155
2178 0 : t1325 = t83*t1324
2179 0 : t1326 = t156*t1309
2180 : t1355 = 0.10e2_dp/0.9e1_dp*t1072*t468*t312 + 0.8e1_dp/0.3e1_dp*t1079 &
2181 : *t469 - 0.4e1_dp/0.3e1_dp*t339*t14*t478*t6 + (6._dp*t11* &
2182 : t1091*t87) - 0.4e1_dp*(t11)*t348*t478 + (t11*t15* &
2183 0 : (F2*t1126*t68 - 2._dp*t475*t402 + 2._dp*t85*t1136 - t85*t1169))
2184 0 : t1379 = t495*t82
2185 0 : t1381 = 0.1e1_dp/t110/t1379
2186 0 : t1382 = t109*t1381
2187 0 : t1392 = t503*t507
2188 0 : t1402 = t116*t1134*t1*t3
2189 0 : t1409 = t116*t377*t4*t44
2190 : t1433 = f94*t1126*t117*t121 - (2._dp*t1392*t511) - 0.4e1_dp &
2191 : /0.3e1_dp*t503*t513*t518 - (4._dp*t504*t522) + (2._dp*t1402 &
2192 : *t18*t509*t1135) + 0.4e1_dp/0.3e1_dp*t1409*t120*t1087 + &
2193 : (4._dp*t508*t357*t510) - (t508*t18*t509*t1168) + &
2194 : 0.10e2_dp/0.9e1_dp*t514*t1071*t14*t77*t56*t58 + 0.8e1_dp/0.3e1_dp &
2195 0 : *t514*t1078*t14*t517 + 0.6e1_dp*t118*t119*t1091*t77
2196 0 : t1437 = t525**2
2197 0 : t1442 = t96*t115*t525
2198 0 : t1445 = t96*t124
2199 0 : t1456 = t533*t1242
2200 0 : t1457 = t377*t77
2201 0 : t1473 = t13*sscale
2202 0 : t1478 = t125*t538*t129
2203 0 : t1479 = sscale*t551
2204 0 : t1491 = 0.1e1_dp/t132/t131
2205 0 : t1492 = t556**2
2206 0 : t1498 = t371*t377
2207 0 : t1501 = t34*t1134
2208 0 : t1520 = t567*t142
2209 0 : t1524 = t110*t82*t144
2210 : t1531 = -((t97*(t99*t1355*t82 + 2._dp*t99*t481*t453 + t99 &
2211 : *t90*t1301 + 2._dp*t102*t1297 + 2._dp*t102*t82*t1301 + 6._dp* &
2212 : t104*t82*t1297 + 3._dp*t104*t92*t1301)*t113) - (7._dp*t493 &
2213 : *t499) + 0.63e2_dp/0.4e1_dp*(t108)*(t1382)*(t1297) &
2214 : - 0.7e1_dp/0.2e1_dp*(t108)*(t498)*(t1301) - t502 &
2215 : *t1433*t123*t136 - t502*t1437*t123*t136 + (4._dp*t1442 &
2216 : *t563) + 0.2e1_dp*t1445*t530*(0.2e1_dp/0.3e1_dp*t533*t352* &
2217 : t13*t1243*t517 + (2._dp*t534*t348*t131) - (t534*t15 &
2218 : *t552) + t1456*t340*t1457*t401)*t562 + 0.2e1_dp*t502* &
2219 : t531*t537*(0.4e1_dp/0.9e1_dp*t125*t126*t315*t540*t132* &
2220 : t56*t58 + 0.2e1_dp/0.3e1_dp*t539*t1473*t542 - t1478*t1479* &
2221 : t6*t556/0.3e1_dp + (2._dp*t127*t128*t347*t133) - t550*t1473 &
2222 : *t557 - t550*t540*t1491*t1492/0.4e1_dp + t550*t540* &
2223 : t551*(t1127*t77 - 2._dp*t1498*t554 + 2._dp*t1501*t77*t1135 &
2224 : - t553*t77*t1168)/0.2e1_dp))*t140*t145 - (7._dp*t1520 &
2225 : *t572) - 0.35e2_dp/0.4e1_dp*(t569)*(t1524)*(t1297) &
2226 0 : - 0.7e1_dp/0.2e1_dp*(t569)*(t571)*(t1301)
2227 0 : t1535 = t151*t575
2228 : t1543 = (3._dp*t1294*t804) - (2._dp*t799*t747*t1297) + (t799 &
2229 : *t800*t1301) - (3._dp*t1304*t1306) + (3._dp*t799 &
2230 : *t803*t1310) + 0.3e1_dp/0.2e1_dp*(t799)*(t803)*(t1318) &
2231 : - 0.27e2_dp/0.4e1_dp*(t799)*(t1325)*(t1326) - &
2232 : t151*t1531*t83*t159 + (2._dp*t1535*t781) + (5._dp*t1535 &
2233 0 : *t784) - (2._dp*t779*t656*t1297)
2234 0 : t1546 = t151*t177
2235 0 : t1547 = t581*t453
2236 0 : t1548 = t1547*t588
2237 0 : t1551 = t156*t1317
2238 0 : t1555 = t168*t1309
2239 0 : t1559 = t156**2
2240 0 : t1562 = 0.1e1_dp/t158/t1559/t155
2241 0 : t1563 = t83*t1562
2242 0 : t1564 = t1559*t1309
2243 0 : t1568 = t149*t163
2244 0 : t1572 = t81*t93
2245 0 : t1573 = t791*t453
2246 0 : t1579 = 0.1e1_dp/t162/t155
2247 0 : t1580 = t83*t1579
2248 : t1592 = t779*t780*(t1301) - (5._dp*t1546*t1548) + 0.5e1_dp &
2249 : /0.2e1_dp*t779*t783*t1551 + 0.10e2_dp*t779*t783*t1555 - 0.75e2_dp &
2250 : /0.4e1_dp*t779*t1563*t1564 - (2._dp*t81*t1568*t1297) &
2251 : - t1572*t1573*t587 + (t81*t787*t1301) - 0.3e1_dp/0.4e1_dp &
2252 : *(t81)*(t1580)*(t1309) + (t81*t792*t1317) &
2253 0 : /0.2e1_dp - t166*t1355*t83*t170 + (2._dp*t1294*t801)
2254 0 : t1599 = t576*t582
2255 0 : t1602 = 0.1e1_dp/t1379
2256 0 : t1609 = t315*t56*t58
2257 0 : t1615 = t189*t347
2258 0 : t1624 = 0.1e1_dp/t690
2259 0 : t1625 = t409**2
2260 0 : t1633 = f94/t294
2261 0 : t1649 = d2exeirhorho(Q, dQrho, d2Qrhorho)
2262 0 : t1658 = t148*t620*t581
2263 : t1663 = (t1543 + t1592)*omega*t128 + (10._dp*t583*t271*t1555) &
2264 : + (5._dp*t1599*t589) + (12._dp*t148*t1602*t1297) - &
2265 : (2._dp*t613*t578) + 0.4e1_dp/0.9e1_dp*t624*t1609 - 0.8e1_dp/0.3e1_dp &
2266 : *t669*t192*t631 + (2._dp*t186*t1615) + 0.10e2_dp/0.3e1_dp &
2267 : *t576*t656*t659 + 0.5e1_dp/0.2e1_dp*(t583)*(t271)*(t1551) &
2268 : + ((20._dp*t318*t1624*t1625 - 4._dp*t318*t713*t1176 &
2269 : - 12._dp*t1633*t1625 + 3._dp*t718*t1176 + 6._dp*t243*t717*t1625 &
2270 : - 2._dp*t243*t321*t1176 - 2._dp*t280*t321*t1625 + t280* &
2271 : t275*t1176 + t326*t1649)*alpha8*t333) - (3._dp*t148*t620 &
2272 0 : *t1301) - (15._dp*t1658*t271*t588*t453)
2273 0 : t1677 = t256**2
2274 0 : t1680 = 0.1e1_dp/t290/t1677/t690
2275 0 : t1681 = t1677*t256
2276 0 : t1682 = t1680*t1681
2277 0 : t1686 = t689*t257
2278 0 : t1693 = t293**2
2279 0 : t1697 = f2732/t295/t1693/t250
2280 0 : t1709 = 0.1e1_dp/t252/t293/t250
2281 0 : t1710 = t1709*t293
2282 0 : t1714 = t638*t75
2283 0 : t1722 = 0.1e1_dp/t227/t250
2284 0 : t1723 = t1722*t1625
2285 0 : t1726 = t602*t1176
2286 : t1729 = 0.147e3_dp/0.4e1_dp*t288*t1682*t1625 - 0.21e2_dp*t288*t1686 &
2287 : *t1625 - 0.7e1_dp/0.2e1_dp*t288*t691*t1176 - 0.75e2_dp/0.4e1_dp &
2288 : *t1697*t1693*t1625 + 0.10e2_dp*t697*t251*t1625 + 0.5e1_dp/ &
2289 : 0.2e1_dp*t697*t293*t1176 + 0.27e2_dp/0.4e1_dp*t298*t1710*t1625 &
2290 : - 0.3e1_dp*t298*t1714*t1625 - 0.3e1_dp/0.2e1_dp*t298*t701*t1176 &
2291 0 : - 0.3e1_dp/0.4e1_dp*t280*t1723 + t280*t1726/0.2e1_dp
2292 0 : t1731 = d2exerrhorho(Q, dQrho, d2Qrhorho)
2293 0 : t1740 = t148*t1602
2294 0 : t1767 = t56**2
2295 0 : t1768 = t58**2
2296 0 : t1770 = t1767*t1768*t28
2297 0 : t1781 = A*t713
2298 0 : t1786 = f98*t717
2299 0 : t1791 = r1*t321
2300 : t1802 = ((-2._dp*t823*t1625 + t276*t1176 + 6._dp*t197*t319* &
2301 : t1625 - 2._dp*t197*t273*t1176 + t243*t1649)*alpha4*t247) + &
2302 : (t97*t1729 + t307*t1731)*alpha7*t316 - 0.40e2_dp/0.9e1_dp*t657 &
2303 : *t193*t463*t312 - (12._dp*t1740*t194*t44*t1297) + &
2304 : (6._dp*t285*t60*t29) + ((2._dp*t197*t273*t1625 - t197 &
2305 : *t241*t1176 - f98*t1649)*alpha2*t153) - (4._dp*t832* &
2306 : t449) - (2._dp*t759*t578) + (2._dp*t237*t1615) - (6._dp* &
2307 : t576*t621) + f12*t1355*t94 + 0.70e2_dp/0.9e1_dp*t761/t8/t1770 &
2308 : *t56*t58 + 0.40e2_dp/0.9e1_dp*t815*t463*t56*t58 + ((12._dp &
2309 : *t1781*t1625 - 3._dp*t820*t1176 - 6._dp*t1786*t1625 + 2._dp*t823 &
2310 : *t1176 + 2._dp*t243*t1791*t1625 - t243*t826*t1176 - t280 &
2311 0 : *t1649)*alpha6*t284*t286)
2312 0 : t1804 = t620*t159
2313 0 : t1805 = t148*t1804
2314 0 : t1816 = t576*t620
2315 0 : t1827 = t148*t582*t193
2316 0 : t1835 = t148*t149*t1562
2317 0 : t1839 = C*t620
2318 0 : t1846 = t75*t273
2319 0 : t1853 = t771*t275
2320 0 : t1854 = t199*t409
2321 0 : t1860 = t1531*E*t149
2322 0 : t1868 = f916*t1709
2323 0 : t1880 = 0.1e1_dp/t258/t1677/t222
2324 0 : t1881 = t1880*t1677
2325 0 : t1885 = t644*t223
2326 : t1898 = -(10._dp*t1805*t658*t6*t453) - 0.14e2_dp/0.3e1_dp*t711 &
2327 : *t311*t765 - 0.16e2_dp/0.3e1_dp*t728*t330*t465 + (6._dp*t1816 &
2328 : *t812) + (2._dp*t81*t149*t1297) + 0.28e2_dp/0.9e1_dp*t629 &
2329 : *t763*t56*t58 - 0.25e2_dp/0.3e1_dp*t1827*t332*t156*t587 &
2330 : *r3*t5 - 0.75e2_dp/0.4e1_dp*t1835*t271*t1564 + (6._dp*t91 &
2331 : *t1839*t1297) + (t197*(t1649 + (t1176*t200 - 2._dp*t1625 &
2332 : *t241 + 2._dp*t1846*t1625 - t769*t1176)*t239*t199 - t1853* &
2333 : t1854 + t772*t409)) - t1860*t195 - (t81*t93*t1301) + &
2334 : (t97*(0.3e1_dp/0.4e1_dp*t243*t1723 - t243*t1726/0.2e1_dp - 0.27e2_dp &
2335 : /0.4e1_dp*(t1868)*(t293)*(t1625) + (3._dp*t639 &
2336 : *t75*t1625) + 0.3e1_dp/0.2e1_dp*(t639)*(t250)*(t1176) &
2337 : + 0.75e2_dp/0.4e1_dp*(t255)*(t1881)*(t1625) - &
2338 : (10._dp*t255*t1885*t1625) - 0.5e1_dp/0.2e1_dp*(t255)*(t645) &
2339 0 : *(t1176)) - t267*t1731)*alpha5*t271
2340 0 : t1906 = 0.1e1_dp/t205/t222
2341 0 : t1907 = t97*t1906
2342 0 : t1923 = t176*t575
2343 0 : t1932 = t176*t147*t149
2344 0 : t1938 = t93*t1562
2345 0 : t1951 = t180*t481
2346 0 : t1956 = t620*t170
2347 0 : t1961 = t180*t90*t149
2348 0 : t1967 = t93*t1324
2349 : t1977 = -t176*t1531*t93*t159 + (4._dp*t1923*t736) + (5._dp &
2350 : *t1923*t740) - (6._dp*t735*t1804*t1297) - (10._dp*t1932 &
2351 : *t1548) + (2._dp*t735*t656*t1301) - 0.75e2_dp/0.4e1_dp*(t735) &
2352 : *(t1938)*(t1564) + (10._dp*t735*t739*t1555) &
2353 : + 0.5e1_dp/0.2e1_dp*(t735)*(t739)*(t1551) - t180 &
2354 : *t1355*t93*t170 + (4._dp*t1951*t748) + (3._dp*t1951*t755) &
2355 : - (6._dp*t746*t1956*t1297) - (6._dp*t1961*t1306) + &
2356 : (2._dp*t746*t747*t1301) - 0.27e2_dp/0.4e1_dp*(t746)*(t1967) &
2357 : *(t1326) + (3._dp*t746*t753*t1310) + 0.3e1_dp/0.2e1_dp &
2358 0 : *(t746)*(t753)*(t1318)
2359 0 : t1983 = 0.1e1_dp/t224/t690
2360 0 : t1984 = t1983*t256
2361 0 : t1988 = t596*t199
2362 0 : t1995 = f98*t1722
2363 : t2028 = -0.4e1_dp/0.3e1_dp*t685*t72*t406 - 0.2e1_dp/0.3e1_dp*t679* &
2364 : omega*t626 + (0.3e1_dp/0.4e1_dp*t197*t1907*t1625 - t197*t673 &
2365 : *t1176/0.2e1_dp - t209*t1731)*alpha1*t214 + 0.4e1_dp/0.9e1_dp &
2366 : *t174*t1609 + t1977*t185*t190 + 0.10e2_dp/0.9e1_dp*t592*t1173 &
2367 : + (t97*(0.27e2_dp/0.4e1_dp*t221*t1984*t1625 - 0.3e1_dp*t221 &
2368 : *t1988*t1625 - 0.3e1_dp/0.2e1_dp*t221*t597*t1176 - 0.3e1_dp/0.4e1_dp &
2369 : *t1995*t1625 + t603*t1176/0.2e1_dp) + f2716*t1731*t233) &
2370 : *alpha3*t185*t190 + (3._dp*t810*t194*t44*t1301) - (2._dp &
2371 : *t91*t452*t1301) - 0.2e1_dp/0.3e1_dp*t808*t626 - 0.10e2_dp &
2372 : /0.3e1_dp*t653*t193*t817 + t1860 - (4._dp*t617*t454) + 0.88e2_dp &
2373 0 : /0.9e1_dp*t457/t9/t1770*t56*t58
2374 : e_rho_rho = e_rho_rho - 0.4e1_dp/0.9e1_dp/t1287*f89*t336 - 0.8e1_dp/0.3e1_dp*t446* &
2375 0 : t836 - t80*(t1663 + t1802 + t1898 + t2028)*Clda
2376 0 : t2059 = t156*t1240
2377 0 : t2072 = t587*t444
2378 0 : t2073 = t581*t156*t2072
2379 : t2099 = -0.4e1_dp/0.3e1_dp*t1178*t469 - 0.2e1_dp/0.3e1_dp*t339*t14 &
2380 : *t845*t6 - (4._dp*t412*t472) - 0.2e1_dp*t11*t348*t845 + &
2381 : (2._dp*t412*t479) + t11*t15*(F2*t1208*t68 - t475* &
2382 0 : t441 - t842*t402 + 2._dp*t85*t1220 - t85*t1237)
2383 0 : t2108 = t444*t453
2384 0 : t2142 = t870*t507
2385 0 : t2144 = t554*t440
2386 0 : t2150 = t116*t377*ndrho*t3
2387 : t2173 = (f94*t1208*t117*t121) - t1392*t874 + (2._dp*t503 &
2388 : *t876*t121) - (t2142*t511) + (2._dp*t1402*t19*t2144) &
2389 : - (2._dp*t2150*t511) - (t508*t18*t509*t1236) - &
2390 : 0.2e1_dp/0.3e1_dp*t870*t513*t518 + 0.2e1_dp/0.3e1_dp*t1409*t120 &
2391 : *t1185 - 0.4e1_dp/0.3e1_dp*t116*(t876)*t3*t518 - (2._dp &
2392 0 : *t871*t522) + (2._dp*t508*t357*t873) - (4._dp*t877*t522)
2393 0 : t2184 = t96*t115*t880
2394 : t2197 = t530*(-2._dp*t532*ndrho*t119*t535 - t534*t15*t888 &
2395 0 : + t1456*t340*t1457*t440)
2396 0 : t2224 = t424*t377
2397 : t2240 = (t97*(t99*t2099*t82 + t99*t481*t444 + t99*t848 &
2398 : *t453 + t99*t90*t1240 + 2._dp*t102*t2108 + 2._dp*t102*t82 &
2399 : *t1240 + 6._dp*t104*t486*t444 + 3._dp*t104*t92*t1240)*t113) &
2400 : - 0.7e1_dp/0.2e1_dp*t493*t867 - 0.7e1_dp/0.2e1_dp*t865*t499 + 0.63e2_dp &
2401 : /0.4e1_dp*(t108)*(t109)*(t1381)*(t453) &
2402 : *(t444) - 0.7e1_dp/0.2e1_dp*(t108)*(t498)*(t1240) &
2403 : - t502*t2173*t123*t136 - t502*t525*t880*t123*t136 &
2404 : + (2._dp*t1442*t898) + (2._dp*t2184*t563) + (2._dp*t1445 &
2405 : *t2197*t562) + 0.2e1_dp*t502*t531*t537*(-t884*t27*t129 &
2406 : *t133*t6/0.3e1_dp - t1478*t1479*t6*t891/0.6e1_dp - t885 &
2407 : *t1473*t132 - t550*t1473*t892/0.2e1_dp + t885*t558/0.2e1_dp &
2408 : - t550*t540*t1491*t556*t891/0.4e1_dp + t550*t540*t551 &
2409 : *(t1209*t77 - t1498*t889 - t2224*t554 + 2._dp*t1501*t2144 &
2410 0 : - t553*t77*t1236)/0.2e1_dp)
2411 0 : t2245 = t902*t142
2412 : t2254 = -t2240*t140*t145 - 0.7e1_dp/0.2e1_dp*t1520*t904 - 0.7e1_dp &
2413 : /0.2e1_dp*t2245*t572 - 0.35e2_dp/0.4e1_dp*t569*t1524*t2108 - &
2414 0 : 0.7e1_dp/0.2e1_dp*t569*t571*t1240
2415 0 : t2258 = t1547*t918
2416 0 : t2267 = t151*t907
2417 0 : t2269 = t166*t167
2418 0 : t2271 = t752*t154*t2072
2419 : t2274 = t81*t792*t1240/0.2e1_dp - t1572*t1573*t444/0.2e1_dp + &
2420 : t81*t787*t1240 + 0.5e1_dp/0.2e1_dp*t779*t783*t2059 - 0.2e1_dp &
2421 : *t81*t149*t163*t453*t444 + t1294*t930 + 0.5e1_dp/0.2e1_dp* &
2422 : t1535*t919 - 0.5e1_dp/0.2e1_dp*t1546*t2073 - t151*t2254*t83 &
2423 : *t159 - 0.5e1_dp/0.2e1_dp*t1546*t2258 + t1535*t916 - 0.2e1_dp*t779 &
2424 : *t656*t2108 + t779*t780*t1240 + t2267*t781 + (3._dp* &
2425 0 : t2269*t2271)
2426 0 : t2280 = t151*t152
2427 0 : t2282 = t1562*t1559*t2072
2428 0 : t2285 = t166*t848
2429 0 : t2291 = t752*t155*t2072
2430 0 : t2297 = t1305*t932
2431 0 : t2305 = t581*t168*t2072
2432 0 : t2311 = t155*t1240
2433 0 : t2316 = t1324*t156*t2072
2434 : t2323 = -(2._dp*t799*t747*t2108) + (t799*t800*t1240) &
2435 : - 0.75e2_dp/0.4e1_dp*t2280*t2282 + 0.3e1_dp/0.2e1_dp*t2285*t804 + &
2436 : 0.5e1_dp/0.2e1_dp*t2267*t784 - 0.3e1_dp/0.2e1_dp*t1304*t2291 - t166 &
2437 : *t2099*t83*t170 - 0.3e1_dp/0.2e1_dp*t1304*t2297 - t1572*t791 &
2438 : *t587*t444/0.2e1_dp + 0.10e2_dp*t2280*t2305 + 0.3e1_dp/0.2e1_dp &
2439 : *t1294*t933 + t2285*t801 + 0.3e1_dp/0.2e1_dp*(t799)*(t803) &
2440 : *(t2311) - 0.27e2_dp/0.4e1_dp*t2269*t2316 - 0.3e1_dp/0.4e1_dp &
2441 0 : *t84*t1579*t587*t444
2442 0 : t2329 = t908*t582
2443 0 : t2348 = t176*t907
2444 0 : t2363 = t176*t177
2445 : t2371 = -t176*t2254*t93*t159 + (2._dp*t1923*t942) + 0.5e1_dp &
2446 : /0.2e1_dp*(t1923)*(t945) + (2._dp*t2348*t736) - (6._dp &
2447 : *t735*t1804*t2108) - (5._dp*t1932*t2258) + (2._dp*t735 &
2448 : *t656*t1240) + 0.5e1_dp/0.2e1_dp*(t2348)*(t740) - (5._dp &
2449 : *t1932*t2073) - 0.75e2_dp/0.4e1_dp*t2363*t2282 + 0.10e2_dp* &
2450 0 : t2363*t2305 + 0.5e1_dp/0.2e1_dp*(t735)*(t739)*(t2059)
2451 0 : t2379 = t180*t848
2452 : t2401 = -t180*t2099*t93*t170 + (2._dp*t1951*t951) + 0.3e1_dp &
2453 : /0.2e1_dp*(t1951)*(t954) + (2._dp*t2379*t748) - (6._dp &
2454 : *t746*t1956*t2108) - (3._dp*t1961*t2297) + (2._dp*t746 &
2455 : *t747*t1240) + 0.3e1_dp/0.2e1_dp*(t2379)*(t755) - (3._dp &
2456 : *t1961*t2291) - 0.27e2_dp/0.4e1_dp*t95*t2316 + 0.3e1_dp*t95 &
2457 0 : *t2271 + 0.3e1_dp/0.2e1_dp*(t746)*(t753)*(t2311)
2458 : t2405 = -0.25e2_dp/0.6e1_dp*t1827*t816*t5*t156*t444 + 0.12e2_dp &
2459 : *t148*t1602*t453*t444 - 0.5e1_dp*t1805*t658*t6*t444 + &
2460 : 0.6e1_dp*t746*t621*t444 + (t2274 + t2323)*omega*t128 - (2._dp &
2461 : *t1035*t449) + 0.5e1_dp/0.2e1_dp*t2329*t589 + 0.5e1_dp/0.2e1_dp &
2462 : *t1599*t965 - t81*t93*t1240 - 0.7e1_dp/0.3e1_dp*t1052*t311 &
2463 0 : *t765 - t937*t626/0.3e1_dp + (t2371 + t2401)*t185*t190
2464 0 : t2410 = t2254*E*t149
2465 0 : t2437 = t698*t444
2466 0 : t2442 = t75*t409*t444
2467 0 : t2449 = t1722*t409*t444
2468 0 : t2452 = t602*t1240
2469 : t2455 = 0.147e3_dp/0.4e1_dp*t288*t1680*t1681*t409*t444 - 0.21e2_dp &
2470 : *t288*t689*t257*t409*t444 - 0.7e1_dp/0.2e1_dp*t288*t691 &
2471 : *t1240 - 0.75e2_dp/0.4e1_dp*t1697*t1693*t409*t444 + 0.10e2_dp &
2472 : *t697*t251*t409*t444 + 0.5e1_dp/0.2e1_dp*t697*t293*t1240 &
2473 : + 0.27e2_dp/0.4e1_dp*t298*t1709*t2437 - 0.3e1_dp*t298*t638*t2442 &
2474 : - 0.3e1_dp/0.2e1_dp*t298*t701*t1240 - 0.3e1_dp/0.4e1_dp*t280* &
2475 0 : t2449 + t280*t2452/0.2e1_dp
2476 0 : t2457 = d2exerrhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
2477 0 : t2473 = t409*t444
2478 0 : t2484 = d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
2479 : t2499 = -(3._dp*t908*t621) - t1001*t578 - t2410*t195 + t2410 &
2480 : + (t97*t2455 + t307*t2457)*alpha7*t316 + 0.5e1_dp/0.2e1_dp* &
2481 : t583*t271*t2059 - 0.12e2_dp*t148*t1602*t159*t271*t2108 &
2482 : - t982*omega*t626/0.3e1_dp + ((-2._dp*t823*t2473 + t276* &
2483 : t1240 + 6._dp*t197*t319*t409*t444 - 2._dp*t197*t273*t1240 + &
2484 : t243*t2484)*alpha4*t247) - 0.15e2_dp/0.2e1_dp*t1658*t271*t588 &
2485 : *(t444) - 0.4e1_dp/0.3e1_dp*t1009*t192*t631 - 0.3e1_dp*t148 &
2486 0 : *t620*(t1240)
2487 0 : t2512 = t199*t444
2488 0 : t2529 = t721*t444
2489 0 : t2543 = t908*t620
2490 : t2573 = (3._dp*t1816*t962) + (t197*(t2484 + (t1240*t200 &
2491 : - 2._dp*t681*t444 + 2._dp*t1846*t2473 - t769*t1240)*t239*t199 &
2492 : - t1853*t2512 + t772*t444)) - 0.5e1_dp/0.3e1_dp*t1024*t193 &
2493 : *t817 + ((12._dp*t1781*t2473 - 3._dp*t820*t1240 - 6._dp*t1786* &
2494 : t2473 + 2._dp*t823*t1240 + 2._dp*t243*r1*t2529 - t243*t826* &
2495 : t1240 - t280*t2484)*alpha6*t284*t286) + (2._dp*t81*t149 &
2496 : *t453*t444) + (3._dp*t2543*t812) + f12*t2099*t94 + (10._dp &
2497 : *t583*t271*t168*t587*t444) + ((2._dp*t197*t663 &
2498 : *t444 - t197*t241*t1240 - f98*t2484)*alpha2*t153) - 0.8e1_dp &
2499 : /0.3e1_dp*t1066*t330*t465 - 0.2e1_dp/0.3e1_dp*t988*t72*t406 &
2500 : - 0.75e2_dp/0.4e1_dp*(t1835)*(t271)*(t1559)*(t587) &
2501 0 : *(t444)
2502 : t2688 = -(2._dp*t91*t452*t1240) - (2._dp*t617*t851) + (t97 &
2503 : *(0.3e1_dp/0.4e1_dp*t243*t2449 - t243*t2452/0.2e1_dp - 0.27e2_dp &
2504 : /0.4e1_dp*t1868*t2437 + (3._dp*t639*t2442) + 0.3e1_dp/0.2e1_dp* &
2505 : (t639)*(t250)*(t1240) + 0.75e2_dp/0.4e1_dp*t255*t1880 &
2506 : *t1677*t409*t444 - 0.10e2_dp*t255*t644*t223*t409* &
2507 : t444 - 0.5e1_dp/0.2e1_dp*t255*t645*(t1240)) - t267*t2457) &
2508 : *alpha5*t271 - (3._dp*t576*t910) - (2._dp*t849*t454) - &
2509 : t958*t578 + (0.20e2_dp*t318*t1624*t409*t444 - 0.4e1_dp*t318 &
2510 : *t713*(t1240) - (12._dp*t1633*t2473) + (3._dp*t718* &
2511 : t1240) + 0.6e1_dp*t243*t717*t409*t444 - 0.2e1_dp*t243*t321* &
2512 : (t1240) - (2._dp*t280*t2529) + (t280*t275*t1240) &
2513 : + t326*t2484)*alpha8*t333 + (3._dp*t810*t194*t44*t1240) &
2514 : + (0.3e1_dp/0.4e1_dp*t197*t97*t1906*t409*t444 - t197*t673 &
2515 : *(t1240)/0.2e1_dp - t209*t2457)*alpha1*t214 + 0.5e1_dp &
2516 : /0.3e1_dp*t908*t656*t659 + (t97*(0.27e2_dp/0.4e1_dp*t221*t1983 &
2517 : *t256*t409*t444 - 0.3e1_dp*t221*t596*t1854*t444 - 0.3e1_dp &
2518 : /0.2e1_dp*t221*t597*(t1240) - 0.3e1_dp/0.4e1_dp*(t1995) &
2519 : *(t2473) + (t603*t1240)/0.2e1_dp) + f2716*t2457*t233) &
2520 : *alpha3*t185*t190 - 0.15e2_dp/0.2e1_dp*t1658*t271*t453 &
2521 0 : *t156*t444
2522 : e_ndrho_rho = e_ndrho_rho - 0.4e1_dp/0.3e1_dp*t446*t1069 - t80*(t2405 + t2499 + t2573 &
2523 0 : + t2688)*Clda
2524 : t2707 = 2._dp*t119*t88 + 4._dp*t412*t846 + t11*t15*(F2*t1257 &
2525 0 : *t68 - 2._dp*t842*t441 + 2._dp*t85*t1265 - t85*t1282)
2526 0 : t2715 = t444**2
2527 0 : t2764 = t880**2
2528 0 : t2774 = t891**2
2529 : t2808 = -((t97*(t99*t2707*t82 + 2._dp*t99*t848*t444 + t99 &
2530 : *t90*t1285 + 2._dp*t102*t2715 + 2._dp*t102*t82*t1285 + 6._dp* &
2531 : t104*t82*t2715 + 3._dp*t104*t92*t1285)*t113) - (7._dp*t865 &
2532 : *t867) + 0.63e2_dp/0.4e1_dp*(t108)*(t1382)*(t2715) &
2533 : - 0.7e1_dp/0.2e1_dp*(t108)*(t498)*(t1285) - (t502 &
2534 : *(f94*t1257*t117*t121 - 2._dp*t2142*t874 + 4._dp*t870* &
2535 : t876*t121 + 2._dp*t1402*t18*t509*t1264 - 4._dp*t2150*t874 - &
2536 : t508*t18*t509*t1281 + 2._dp*t116*t68*t3*t18*t509)*t123 &
2537 : *t136) - (t502*t2764*t123*t136) + (4._dp*t2184* &
2538 : t898) + (2._dp*t1445*t2197*t897) + 0.2e1_dp*(t502)*t531 &
2539 : *t537*(t885*t893 - t550*t540*t1491*t2774/0.4e1_dp + t550 &
2540 : *t540*t551*(t1258*t77 - 2._dp*t2224*t889 + 2._dp*t1501 &
2541 : *t77*t1264 - t553*t77*t1281)/0.2e1_dp))*t140*t145 - (7._dp &
2542 : *t2245*t904) - 0.35e2_dp/0.4e1_dp*(t569)*(t1524)*(t2715) &
2543 0 : - 0.7e1_dp/0.2e1_dp*(t569)*(t571)*(t1285)
2544 0 : t2810 = t2808*E*t149
2545 0 : t2838 = t1722*t2715
2546 0 : t2841 = t602*t1285
2547 : t2844 = 0.147e3_dp/0.4e1_dp*t288*t1682*t2715 - 0.21e2_dp*t288*t1686 &
2548 : *t2715 - 0.7e1_dp/0.2e1_dp*t288*t691*t1285 - 0.75e2_dp/0.4e1_dp &
2549 : *t1697*t1693*t2715 + 0.10e2_dp*t697*t251*t2715 + 0.5e1_dp/ &
2550 : 0.2e1_dp*t697*t293*t1285 + 0.27e2_dp/0.4e1_dp*t298*t1710*t2715 &
2551 : - 0.3e1_dp*t298*t1714*t2715 - 0.3e1_dp/0.2e1_dp*t298*t701*t1285 &
2552 0 : - 0.3e1_dp/0.4e1_dp*t280*t2838 + t280*t2841/0.2e1_dp
2553 0 : t2846 = d2exerndrhondrho(Q, dQndrho, d2Qndrhondrho)
2554 0 : t2875 = d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
2555 0 : t2880 = t2715*t156
2556 0 : t2884 = t1559*t2715
2557 0 : t2927 = t156*t1285
2558 : t2963 = t2810 + (t97*t2844 + t307*t2846)*alpha7*t316 + (3._dp &
2559 : *t810*t194*t44*t1285) - (6._dp*t908*t910) - (3._dp* &
2560 : t148*t620*t1285) + (0.3e1_dp/0.4e1_dp*t197*t1907*t2715 - t197 &
2561 : *t673*(t1285)/0.2e1_dp - t209*t2846)*alpha1*t214 + &
2562 : (0.2e1_dp*t197*t273*t2715 - t197*t241*(t1285) - f98*t2875) &
2563 : *alpha2*t153 - (15._dp*t1658*t271*t2880) - 0.75e2_dp/ &
2564 : 0.4e1_dp*(t1835)*(t271)*(t2884) + (0.20e2_dp*t318* &
2565 : t1624*t2715 - 0.4e1_dp*t318*t713*(t1285) - 0.12e2_dp*t1633 &
2566 : *t2715 + (3._dp*t718*t1285) + 0.6e1_dp*t243*t717*t2715 - &
2567 : 0.2e1_dp*t243*t321*(t1285) - 0.2e1_dp*t280*t321*t2715 + &
2568 : t280*t275*(t1285) + t326*t2875)*alpha8*t333 + t197 &
2569 : *(t2875 + ((t1285*t200) - 0.2e1_dp*t2715*t241 + 0.2e1_dp*t1846 &
2570 : *t2715 - (t769*t1285))*t239*t199 - t971*t275*t2512 &
2571 : + t972*t444) + 0.5e1_dp/0.2e1_dp*(t583)*(t271)*(t2927) &
2572 : + (t97*(0.3e1_dp/0.4e1_dp*t243*t2838 - t243*t2841/0.2e1_dp &
2573 : - 0.27e2_dp/0.4e1_dp*t1868*t293*t2715 + 0.3e1_dp*t639*t75 &
2574 : *t2715 + 0.3e1_dp/0.2e1_dp*t639*t250*(t1285) + 0.75e2_dp/0.4e1_dp &
2575 : *t255*t1881*t2715 - 0.10e2_dp*t255*t1885*t2715 - 0.5e1_dp &
2576 : /0.2e1_dp*t255*t645*(t1285)) - t267*t2846)*alpha5*(t271) &
2577 0 : + (5._dp*t2329*t965) - (t81*t93*t1285)
2578 0 : t2971 = t2715*t155
2579 0 : t2975 = t154*t2715
2580 0 : t2979 = t155*t1285
2581 0 : t2994 = t168*t2715
2582 : t3001 = -(2._dp*t799*t747*t2715) + (t799*t800*t1285) &
2583 : - (3._dp*t799*t753*t2971) + (3._dp*t799*t803*t2975) + &
2584 : 0.3e1_dp/0.2e1_dp*(t799)*(t803)*(t2979) - 0.27e2_dp/0.4e1_dp &
2585 : *(t799)*(t1325)*(t2880) - (2._dp*t779*t656 &
2586 : *t2715) + (t779*t780*t1285) - (5._dp*t779*t739*t2880) &
2587 : + (10._dp*t779*t783*t2994) + 0.5e1_dp/0.2e1_dp*(t779) &
2588 0 : *(t783)*(t2927)
2589 : t3033 = -0.75e2_dp/0.4e1_dp*t779*t1563*t2884 - (2._dp*t81*t1568 &
2590 : *t2715) - (t81*t93*t791*t2715) + (t81*t787*t1285) &
2591 : - 0.3e1_dp/0.4e1_dp*(t81)*(t1580)*(t2715) + (t81 &
2592 : *t792*t1285)/0.2e1_dp - t166*t2707*t83*t170 + (2._dp &
2593 : *t2285*t930) + (3._dp*t2285*t933) - t151*t2808*t83* &
2594 0 : t159 + (2._dp*t2267*t916) + (5._dp*t2267*t919)
2595 : t3139 = -t176*t2808*t93*t159 + (4._dp*t2348*t942) + (5._dp &
2596 : *t2348*t945) - (6._dp*t735*t1804*t2715) - (10._dp*t735 &
2597 : *t582*t2880) + (2._dp*t735*t656*t1285) - 0.75e2_dp/0.4e1_dp &
2598 : *(t735)*(t1938)*(t2884) + (10._dp*t735*t739 &
2599 : *t2994) + 0.5e1_dp/0.2e1_dp*(t735)*(t739)*(t2927) - &
2600 : t180*t2707*t93*t170 + (4._dp*t2379*t951) + (3._dp*t2379 &
2601 : *t954) - (6._dp*t746*t1956*t2715) - (6._dp*t746*t149 &
2602 : *t752*t2971) + (2._dp*t746*t747*t1285) - 0.27e2_dp/0.4e1_dp &
2603 : *(t746)*(t1967)*(t2880) + (3._dp*t746*t753* &
2604 0 : t2975) + 0.3e1_dp/0.2e1_dp*(t746)*(t753)*(t2979)
2605 : t3167 = f12*t2707*t94 + (t3001 + t3033)*omega*t128 + (2._dp &
2606 : *t81*t149*t2715) + (6._dp*t2543*t962) - t2810*t195 + (10._dp &
2607 : *t583*t271*t2994) + (12._dp*t148*t1602*t2715) + &
2608 : (t97*(0.27e2_dp/0.4e1_dp*(t221)*(t1984)*(t2715) - &
2609 : (3._dp*t221*t1988*t2715) - 0.3e1_dp/0.2e1_dp*(t221)*(t597) &
2610 : *(t1285) - 0.3e1_dp/0.4e1_dp*(t1995)*(t2715) + &
2611 : (t603*t1285)/0.2e1_dp) + f2716*t2846*t233)*alpha3*t185 &
2612 : *t190 + ((-2._dp*t823*t2715 + t276*t1285 + 6._dp*t197*t319 &
2613 : *t2715 - 2._dp*t197*t273*t1285 + t243*t2875)*alpha4*t247) &
2614 : - (2._dp*t91*t452*t1285) - (4._dp*t849*t851) + t3139 &
2615 : *t185*t190 + (6._dp*t91*t1839*t2715) + ((12._dp*t1781 &
2616 : *t2715 - 3._dp*t820*t1285 - 6._dp*t1786*t2715 + 2._dp*t823*t1285 &
2617 : + 2._dp*t243*t1791*t2715 - t243*t826*t1285 - t280*t2875)* &
2618 0 : alpha6*t284*t286) - (12._dp*t1740*t194*t44*t2715)
2619 0 : e_ndrho_ndrho = e_ndrho_ndrho - t80*(t2963 + t3167)*Clda
2620 : END IF
2621 :
2622 25797052 : END SUBROUTINE xwpbe_lda_calc_1
2623 :
2624 : ! **************************************************************************************************
2625 : !> \brief Evaluates the screened hole averaged PBE exchange functional for lda.
2626 : !> \param e_0 ...
2627 : !> \param e_rho ...
2628 : !> \param e_ndrho ...
2629 : !> \param e_rho_rho ...
2630 : !> \param e_ndrho_rho ...
2631 : !> \param e_ndrho_ndrho ...
2632 : !> \param rho , ndrho: density and norm of the density gradient
2633 : !> \param ndrho ...
2634 : !> \param omega scaling factor
2635 : !> \param sscale scaling factor to enforce Lieb-Oxford bound
2636 : !> \param sx scaling factor
2637 : !> \param order degree of the derivative that should be evaluated,
2638 : !> if positive all the derivatives up to the given degree are evaluated,
2639 : !> if negative only the given degree is calculated
2640 : !> \par History
2641 : !> 05.2007 created [Manuel Guidon]
2642 : !> \author Manuel Guidon
2643 : !> \note
2644 : !> This routine evaluates the functional for omega!=0 using a taylor
2645 : !> expansion for the parameter G.
2646 : ! **************************************************************************************************
2647 301462 : SUBROUTINE xwpbe_lda_calc_2(e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
2648 : e_ndrho_ndrho, rho, ndrho, omega, sscale, sx, order)
2649 : REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_rho_rho, &
2650 : e_ndrho_rho, e_ndrho_ndrho
2651 : REAL(KIND=dp), INTENT(IN) :: rho, ndrho, omega, sscale, sx
2652 : INTEGER, INTENT(IN) :: order
2653 :
2654 : REAL(KIND=dp) :: d2Qndrhondrho, d2Qrhondrho, d2Qrhorho, dQndrho, dQrho, Q, t1, t10, t100, &
2655 : t102, t1022, t1024, t1026, t1029, t103, t1031, t1034, t105, t106, t1061, t1067, t1073, &
2656 : t108, t109, t1090, t1093, t1095, t11, t110, t111, t1111, t1118, t1119, t112, t113, t1136, &
2657 : t1139, t114, t1141, t1149, t115, t1150, t1151, t1157, t1158, t1159, t116, t1162, t1167, &
2658 : t1168, t117, t1178, t118, t1181, t1182, t1186, t1195, t12, t121, t122, t1239, t1241, &
2659 : t1243, t125, t1251, t1256, t126, t1261, t1262, t1263, t1266, t127, t1270, t1273, t1274, &
2660 : t1275, t1276, t128, t1280, t1287, t1288, t129, t13, t1317, t1321
2661 : REAL(KIND=dp) :: t1326, t133, t1331, t1332, t1333, t134, t1341, t1342, t1343, t1347, t1351, &
2662 : t1355, t136, t1362, t137, t1374, t1379, t1382, t1383, t1385, t1392, t1397, t14, t140, &
2663 : t1407, t141, t1417, t1426, t1430, t1434, t1435, t1438, t1442, t1443, t145, t1453, t146, &
2664 : t1469, t1473, t1476, t149, t15, t151, t1517, t1519, t153, t1538, t154, t1545, t1546, &
2665 : t155, t1552, t1553, t156, t1577, t158, t1584, t1589, t159, t1594, t16, t160, t161, t1613, &
2666 : t1614, t1615, t1619, t1626, t163, t1630, t1640, t1644, t1655, t166, t1661, t1666, t1667, &
2667 : t167, t1671, t1678, t1691, t1699, t17, t171, t172, t1726, t173
2668 : REAL(KIND=dp) :: t1732, t1736, t1737, t1742, t1756, t176, t1768, t177, t1773, t1785, t1788, &
2669 : t1791, t1795, t18, t1816, t182, t1824, t184, t1841, t185, t1850, t186, t187, t1885, t19, &
2670 : t190, t191, t1938, t1946, t196, t1976, t1978, t2, t200, t2018, t202, t204, t2053, t2056, &
2671 : t206, t2060, t2066, t2069, t2071, t2072, t2076, t2084, t2086, t209, t2090, t2099, t21, &
2672 : t210, t2105, t2111, t2115, t213, t2133, t2136, t214, t215, t2155, t2158, t216, t218, &
2673 : t2180, t219, t2195, t22, t220, t2203, t221, t2211, t2233, t226, t227, t2274, t2279, t228, &
2674 : t2280, t2283, t23, t230, t2306, t2316, t2323, t233, t2336, t234
2675 : REAL(KIND=dp) :: t236, t2365, t238, t239, t2391, t24, t243, t2432, t2452, t2454, t247, &
2676 : t2473, t248, t2486, t249, t25, t2501, t251, t2511, t2515, t2519, t252, t253, t256, t257, &
2677 : t2571, t258, t2604, t261, t266, t2668, t268, t27, t270, t273, t274, t275, t276, t278, &
2678 : t279, t28, t281, t282, t284, t289, t29, t292, t293, t295, t296, t298, t299, t3, t301, &
2679 : t302, t303, t305, t306, t308, t309, t31, t310, t311, t312, t314, t315, t316, t317, t32, &
2680 : t320, t321, t324, t325, t326, t327, t331, t334, t335, t336, t337, t338, t339, t34, t340, &
2681 : t341, t346, t347, t348, t349, t35, t353, t355, t36, t361, t364, t365
2682 : REAL(KIND=dp) :: t366, t367, t369, t372, t374, t375, t378, t379, t38, t382, t383, t384, &
2683 : t387, t388, t389, t39, t391, t392, t395, t396, t4, t400, t403, t404, t405, t407, t409, &
2684 : t41, t413, t416, t417, t42, t420, t423, t428, t433, t434, t436, t44, t440, t441, t442, &
2685 : t443, t447, t448, t452, t453, t454, t457, t458, t46, t461, t464, t467, t468, t470, t474, &
2686 : t475, t476, t48, t480, t481, t482, t483, t487, t489, t49, t491, t496, t5, t500, t503, &
2687 : t505, t506, t507, t510, t512, t513, t514, t516, t519, t522, t523, t524, t530, t531, t535, &
2688 : t536, t54, t541, t542, t549, t55, t551, t552, t558, t559, t56, t561
2689 : REAL(KIND=dp) :: t565, t566, t569, t574, t577, t579, t58, t583, t584, t585, t587, t588, &
2690 : t591, t595, t596, t6, t60, t603, t604, t605, t607, t608, t61, t612, t615, t620, t622, &
2691 : t626, t628, t629, t63, t633, t634, t635, t638, t641, t644, t65, t650, t652, t656, t658, &
2692 : t659, t660, t665, t67, t670, t671, t679, t68, t681, t685, t687, t689, t69, t692, t695, &
2693 : t697, t699, t7, t70, t702, t705, t709, t71, t710, t714, t72, t723, t725, t727, t73, t733, &
2694 : t736, t737, t739, t74, t740, t742, t747, t748, t75, t751, t752, t755, t756, t758, t759, &
2695 : t760, t761, t767, t769, t77, t770, t78, t781, t783, t784, t788, t793
2696 : REAL(KIND=dp) :: t796, t8, t80, t802, t805, t809, t81, t813, t816, t819, t82, t822, t823, &
2697 : t83, t830, t833, t839, t84, t85, t852, t860, t862, t87, t875, t88, t886, t9, t90, t903, &
2698 : t91, t917, t919, t92, t920, t923, t928, t93, t930, t932, t933, t936, t938, t939, t94, &
2699 : t943, t944, t947, t95, t950, t951, t953, t954, t956, t959, t96, t963, t966, t968, t97, &
2700 : t972, t976, t979, t982, t985, t987, t988, t989, t99, t992
2701 :
2702 301462 : IF (order >= 0) THEN
2703 301462 : t1 = ndrho**2
2704 301462 : t2 = r2**2
2705 301462 : t3 = 0.1e1_dp/t2
2706 301462 : t4 = t1*t3
2707 301462 : t5 = pi**2
2708 301462 : t6 = r3*t5
2709 301462 : t7 = t6*rho
2710 301462 : t8 = t7**(0.1e1_dp/0.3e1_dp)
2711 301462 : t9 = t8**2
2712 301462 : t10 = 0.1e1_dp/t9
2713 301462 : t11 = t4*t10
2714 301462 : t12 = rho**2
2715 301462 : t13 = 0.1e1_dp/t12
2716 301462 : t14 = sscale**2
2717 301462 : t15 = t13*t14
2718 301462 : t16 = a1*t1
2719 301462 : t17 = t16*t3
2720 301462 : t18 = t10*t13
2721 301462 : t19 = t18*t14
2722 301462 : t21 = t1**2
2723 301462 : t22 = a2*t21
2724 301462 : t23 = t2**2
2725 301462 : t24 = 0.1e1_dp/t23
2726 301462 : t25 = t22*t24
2727 301462 : t27 = 0.1e1_dp/t8/t7
2728 301462 : t28 = t12**2
2729 301462 : t29 = 0.1e1_dp/t28
2730 301462 : t31 = t14**2
2731 301462 : t32 = t27*t29*t31
2732 301462 : t34 = t17*t19 + t25*t32
2733 301462 : t35 = a3*t21
2734 301462 : t36 = t35*t24
2735 301462 : t38 = t21*ndrho
2736 301462 : t39 = a4*t38
2737 301462 : t41 = 0.1e1_dp/t23/r2
2738 301462 : t42 = t39*t41
2739 301462 : t44 = 0.1e1_dp/t9/t7
2740 301462 : t46 = 0.1e1_dp/t28/rho
2741 301462 : t48 = t31*sscale
2742 301462 : t49 = t44*t46*t48
2743 301462 : t54 = 0.1e1_dp/t23/t2
2744 301462 : t55 = a5*t21*t1*t54
2745 301462 : t56 = r3**2
2746 301462 : t58 = t5**2
2747 301462 : t60 = 0.1e1_dp/t56/t58
2748 301462 : t61 = t28**2
2749 301462 : t63 = t31*t14
2750 301462 : t65 = t60/t61*t63
2751 301462 : t67 = r1 + t36*t32 + t42*t49 + t55*t65
2752 301462 : t68 = 0.1e1_dp/t67
2753 301462 : t69 = t34*t68
2754 301462 : t70 = t15*t69
2755 301462 : t71 = t11*t70
2756 301462 : t72 = omega**2
2757 301462 : t73 = beta*t72
2758 301462 : t74 = t73*t10
2759 301462 : t75 = t71 + t74
2760 301462 : t77 = 0.1e1_dp/A
2761 301462 : Q = f94*t75*t77
2762 301462 : t78 = rho**(0.1e1_dp/0.3e1_dp)
2763 301462 : t80 = t78*rho*f89
2764 301462 : t81 = B*f12
2765 301462 : t82 = t71 + DD
2766 301462 : t83 = 0.1e1_dp/t82
2767 301462 : t84 = t81*t83
2768 301462 : t85 = F2*t34
2769 301462 : t87 = F1 + t85*t68
2770 301462 : t88 = t15*t87
2771 301462 : t90 = t11*t88 + r1
2772 301462 : t91 = f12*t90
2773 301462 : t92 = t82**2
2774 301462 : t93 = 0.1e1_dp/t92
2775 301462 : t94 = C*t93
2776 301462 : t95 = t91*t94
2777 301462 : t96 = g2*t1
2778 301462 : t97 = t96*t3
2779 301462 : t99 = g3*t21
2780 301462 : t100 = t99*t24
2781 301462 : t102 = g1 + t97*t19 + t100*t32
2782 301462 : t103 = t15*t102
2783 301462 : t105 = t11*t103 + r1
2784 301462 : t106 = t105*E
2785 301462 : t108 = 0.1e1_dp/t92/t82
2786 301462 : t109 = t106*t108
2787 301462 : t110 = f158*E
2788 301462 : t111 = t105*t83
2789 301462 : t112 = t72*t10
2790 301462 : t113 = t71 + DD + t112
2791 301462 : t114 = t113**2
2792 301462 : t115 = t114**2
2793 301462 : t116 = t115*t113
2794 301462 : t117 = SQRT(t116)
2795 301462 : t118 = 0.1e1_dp/t117
2796 301462 : t121 = SQRT(t113)
2797 301462 : t122 = 0.1e1_dp/t121
2798 301462 : t125 = f68*C
2799 301462 : t126 = t90*t83
2800 301462 : t127 = t114*t113
2801 301462 : t128 = SQRT(t127)
2802 301462 : t129 = 0.1e1_dp/t128
2803 : t133 = (-t110*t111*t118 - t81*t83*t122 - t125*t126*t129) &
2804 301462 : *omega
2805 301462 : t134 = 0.1e1_dp/t8
2806 301462 : t136 = f52*E
2807 301462 : t137 = t105*t93
2808 301462 : t140 = f12*C
2809 301462 : t141 = t90*t93
2810 301462 : t145 = t72*omega
2811 301462 : t146 = (-t136*t137*t118 - t140*t141*t129)*t145
2812 301462 : t149 = 0.1e1_dp/r3/t5
2813 301462 : t151 = t149/rho
2814 301462 : t153 = t72**2
2815 301462 : t154 = t153*omega
2816 301462 : t155 = t118*t154
2817 301462 : t156 = t155*t44
2818 301462 : t158 = f12*A
2819 301462 : t159 = exei(Q)
2820 301462 : t160 = t71 + DD + t74
2821 301462 : t161 = 0.1e1_dp/t160
2822 301462 : t163 = LOG(t75*t161)
2823 301462 : t166 = rootpi
2824 301462 : t167 = SQRT(t160)
2825 301462 : t171 = SQRT(A)
2826 301462 : t172 = t171*f34
2827 301462 : t173 = exer(Q)
2828 301462 : t176 = (t158*t166/t167 - t172*t173)*alpha1
2829 301462 : t177 = omega*t134
2830 301462 : t182 = (t158*t161 - f98*t159)*alpha2
2831 301462 : t184 = A*f14
2832 301462 : t185 = t160**2
2833 301462 : t186 = t185*t160
2834 301462 : t187 = SQRT(t186)
2835 301462 : t190 = SQRT(t75)
2836 301462 : t191 = 0.1e1_dp/t190
2837 301462 : t196 = 0.1e1_dp/t171
2838 : t200 = (t166*(t184/t187 - f98*t191) + f2716*t173*t196)* &
2839 301462 : alpha3*t145
2840 301462 : t202 = 0.1e1_dp/t75
2841 301462 : t204 = 0.1e1_dp/t185
2842 301462 : t206 = f8132*t77
2843 301462 : t209 = (-f98*t202 + t158*t204 + t206*t159)*alpha4
2844 301462 : t210 = t153*t27
2845 301462 : t213 = t75**2
2846 301462 : t214 = t213*t75
2847 301462 : t215 = SQRT(t214)
2848 301462 : t216 = 0.1e1_dp/t215
2849 301462 : t218 = f38*A
2850 301462 : t219 = t185**2
2851 301462 : t220 = t219*t160
2852 301462 : t221 = SQRT(t220)
2853 301462 : t226 = A**2
2854 301462 : t227 = t226*A
2855 301462 : t228 = SQRT(t227)
2856 301462 : t230 = f24364/t228
2857 : t233 = (t166*(t206*t191 - f916*t216 + t218/t221) - t230*t173) &
2858 301462 : *alpha5
2859 301462 : t234 = t154*t44
2860 301462 : t236 = 0.1e1_dp/t186
2861 301462 : t238 = 0.1e1_dp/t213
2862 301462 : t239 = f98*t238
2863 301462 : t243 = f729128/t226
2864 301462 : t247 = t153*t72
2865 : t248 = (A*t236 - t239 + t206*r1*t202 - t243*t159)*alpha6 &
2866 301462 : *t247
2867 301462 : t249 = t60*t13
2868 301462 : t251 = f1516*A
2869 301462 : t252 = t219*t186
2870 301462 : t253 = SQRT(t252)
2871 301462 : t256 = t213**2
2872 301462 : t257 = t256*t75
2873 301462 : t258 = SQRT(t257)
2874 301462 : t261 = f8164*t77
2875 301462 : t266 = t226**2
2876 301462 : t268 = SQRT(t266*A)
2877 301462 : t270 = f2187256/t268
2878 : t273 = (t166*(t251/t253 - f2732/t258 + t261*t216 - t243*t191) &
2879 301462 : + t270*t173)*alpha7
2880 301462 : t274 = t153*t145
2881 301462 : t275 = t56*t58
2882 301462 : t276 = t275*t12
2883 301462 : t278 = 0.1e1_dp/t8/t276
2884 301462 : t279 = t274*t278
2885 301462 : t281 = r3*A
2886 301462 : t282 = 0.1e1_dp/t219
2887 301462 : t284 = 0.1e1_dp/t214
2888 301462 : t289 = f6561512/t227
2889 : t292 = (t281*t282 - f94*t284 + t206*t238 - t243*t202 + t289 &
2890 301462 : *t159)*alpha8
2891 301462 : t293 = t153**2
2892 301462 : t295 = 0.1e1_dp/t9/t276
2893 301462 : t296 = t293*t295
2894 : t298 = t84 + t95 + t109 + t133*t134 + t146*t151 - t109*t156 + &
2895 : t158*(t159 + t163) + t176*t177 + t182*t112 + t200*t151 + &
2896 301462 : t209*t210 + t233*t234 + t248*t249 + t273*t279 + t292*t296
2897 301462 : t299 = t298*Clda
2898 301462 : e_0 = e_0 + (-t80*t299)*sx
2899 : END IF
2900 301462 : IF (order >= 1 .OR. order == -1) THEN
2901 296935 : t301 = t44*t13
2902 296935 : t302 = t4*t301
2903 296935 : t303 = t14*t34
2904 296935 : t305 = t68*r3*t5
2905 296935 : t306 = t303*t305
2906 296935 : t308 = 0.2e1_dp/0.3e1_dp*t302*t306
2907 296935 : t309 = t12*rho
2908 296935 : t310 = 0.1e1_dp/t309
2909 296935 : t311 = t310*t14
2910 296935 : t312 = t311*t69
2911 296935 : t314 = 2._dp*t11*t312
2912 296935 : t315 = t3*t44
2913 296935 : t316 = t16*t315
2914 296935 : t317 = t15*t6
2915 296935 : t320 = t10*t310
2916 296935 : t321 = t320*t14
2917 296935 : t324 = t24*t278
2918 296935 : t325 = t22*t324
2919 296935 : t326 = t29*t31
2920 296935 : t327 = t326*t6
2921 296935 : t331 = t27*t46*t31
2922 : t334 = -0.2e1_dp/0.3e1_dp*t316*t317 - (2._dp*t17*t321) - 0.4e1_dp &
2923 296935 : /0.3e1_dp*t325*t327 - (4._dp*t25*t331)
2924 296935 : t335 = t334*t68
2925 296935 : t336 = t15*t335
2926 296935 : t337 = t11*t336
2927 296935 : t338 = t4*t18
2928 296935 : t339 = t67**2
2929 296935 : t340 = 0.1e1_dp/t339
2930 296935 : t341 = t35*t324
2931 296935 : t346 = t41*t295
2932 296935 : t347 = t39*t346
2933 296935 : t348 = t46*t48
2934 296935 : t349 = t348*t6
2935 296935 : t353 = 0.1e1_dp/t28/t12
2936 296935 : t355 = t44*t353*t48
2937 296935 : t361 = t60/t61/rho*t63
2938 : t364 = -0.4e1_dp/0.3e1_dp*t341*t327 - (4._dp*t36*t331) - 0.5e1_dp &
2939 296935 : /0.3e1_dp*t347*t349 - (5._dp*t42*t355) - (8._dp*t55*t361)
2940 296935 : t365 = t340*t364
2941 296935 : t366 = t303*t365
2942 296935 : t367 = t338*t366
2943 296935 : t369 = t44*r3*t5
2944 296935 : t372 = -t308 - t314 + t337 - t367 - 0.2e1_dp/0.3e1_dp*t73*t369
2945 296935 : dQrho = f94*t372*t77
2946 296935 : t374 = ndrho*t3
2947 296935 : t375 = t374*t10
2948 296935 : t378 = a1*ndrho
2949 296935 : t379 = t378*t3
2950 296935 : t382 = t1*ndrho
2951 296935 : t383 = a2*t382
2952 296935 : t384 = t383*t24
2953 296935 : t387 = 2._dp*t379*t19 + 4._dp*t384*t32
2954 296935 : t388 = t387*t68
2955 296935 : t389 = t15*t388
2956 296935 : t391 = a3*t382
2957 296935 : t392 = t391*t24
2958 296935 : t395 = a4*t21
2959 296935 : t396 = t395*t41
2960 296935 : t400 = a5*t38*t54
2961 296935 : t403 = 4._dp*t392*t32 + 5._dp*t396*t49 + 6._dp*t400*t65
2962 296935 : t404 = t340*t403
2963 296935 : t405 = t303*t404
2964 296935 : t407 = 2._dp*t375*t70 + t11*t389 - t338*t405
2965 296935 : dQndrho = f94*t407*t77
2966 296935 : t409 = t78*f89
2967 296935 : t413 = t27*r3*t5
2968 296935 : t416 = t14*t102
2969 296935 : t417 = t416*t6
2970 296935 : t420 = t311*t102
2971 296935 : t423 = t96*t315
2972 296935 : t428 = t99*t324
2973 : t433 = -0.2e1_dp/0.3e1_dp*t423*t317 - (2._dp*t97*t321) - 0.4e1_dp &
2974 296935 : /0.3e1_dp*t428*t327 - (4._dp*t100*t331)
2975 296935 : t434 = t15*t433
2976 : t436 = -0.2e1_dp/0.3e1_dp*t302*t417 - (2._dp*t11*t420) + (t11 &
2977 296935 : *t434)
2978 296935 : t440 = t136*t105
2979 296935 : t441 = t108*t118
2980 296935 : t442 = -t308 - t314 + t337 - t367
2981 296935 : t443 = t441*t442
2982 296935 : t447 = 0.1e1_dp/t117/t116
2983 296935 : t448 = t93*t447
2984 296935 : t452 = -t308 - t314 + t337 - t367 - 0.2e1_dp/0.3e1_dp*t72*t44*t6
2985 296935 : t453 = t115*t452
2986 296935 : t454 = t448*t453
2987 296935 : t457 = t14*t87
2988 296935 : t458 = t457*t6
2989 296935 : t461 = t311*t87
2990 296935 : t464 = F2*t334
2991 296935 : t467 = t464*t68 - t85*t365
2992 296935 : t468 = t15*t467
2993 : t470 = -0.2e1_dp/0.3e1_dp*t302*t458 - (2._dp*t11*t461) + (t11 &
2994 296935 : *t468)
2995 296935 : t474 = t140*t90
2996 296935 : t475 = t108*t129
2997 296935 : t476 = t475*t442
2998 296935 : t480 = 0.1e1_dp/t128/t127
2999 296935 : t481 = t93*t480
3000 296935 : t482 = t114*t452
3001 296935 : t483 = t481*t482
3002 : t487 = (-t136*t436*t93*t118 + (2._dp*t440*t443) + 0.5e1_dp/ &
3003 : 0.2e1_dp*(t440)*(t454) - t140*t470*t93*t129 + (2._dp &
3004 296935 : *t474*t476) + 0.3e1_dp/0.2e1_dp*(t474)*(t483))*t145
3005 296935 : t489 = t209*t153
3006 296935 : t491 = t278*r3*t5
3007 296935 : t496 = t166/t167/t160
3008 296935 : t500 = dexerrho(Q, dQrho)
3009 296935 : t503 = (-t158*t496*t372/0.2e1_dp - t172*t500)*alpha1
3010 296935 : t505 = t106*t441
3011 296935 : t506 = t154*t295
3012 296935 : t507 = t506*t6
3013 296935 : t510 = f12*t470
3014 296935 : t512 = t92**2
3015 296935 : t513 = 0.1e1_dp/t512
3016 296935 : t514 = t106*t513
3017 296935 : t516 = t155*t44*t442
3018 296935 : t519 = t149*t13
3019 296935 : t522 = 0.1e1_dp/t253/t252
3020 296935 : t523 = t219*t185
3021 296935 : t524 = t522*t523
3022 296935 : t530 = f2732/t258/t257
3023 296935 : t531 = t256*t372
3024 296935 : t535 = 0.1e1_dp/t215/t214
3025 296935 : t536 = t535*t213
3026 296935 : t541 = 0.1e1_dp/t190/t75
3027 296935 : t542 = t541*t372
3028 : t549 = (t166*(-0.7e1_dp/0.2e1_dp*t251*t524*t372 + 0.5e1_dp/0.2e1_dp &
3029 : *t530*t531 - 0.3e1_dp/0.2e1_dp*t261*t536*t372 + t243*t542 &
3030 296935 : /0.2e1_dp) + t270*t500)*alpha7
3031 296935 : t551 = C*t108
3032 296935 : t552 = t551*t442
3033 296935 : t558 = t436*E
3034 296935 : t559 = t558*t108
3035 296935 : t561 = 0.1e1_dp/t220
3036 296935 : t565 = 0.1e1_dp/t256
3037 296935 : t566 = f94*t565
3038 296935 : t569 = t284*t372
3039 296935 : t574 = dexeirho(Q, dQrho)
3040 : t577 = (-4._dp*t281*t561*t372 + 3._dp*t566*t372 - 2._dp*t206*t569 &
3041 296935 : + t243*t238*t372 + t289*t574)*alpha8
3042 : t579 = -t133*t413/0.3e1_dp + t487*t151 - 0.4e1_dp/0.3e1_dp*t489* &
3043 : t491 + t503*t177 + 0.5e1_dp/0.3e1_dp*t505*t507 + t510*t94 + (3._dp &
3044 : *t514*t516) - t146*t519 + t549*t279 - (2._dp*t91*t552) &
3045 : - t81*t93*t442 - t200*t519 - t559*t156 + t577*t296 &
3046 296935 : + t559
3047 296935 : t583 = t110*t105
3048 296935 : t584 = t93*t118
3049 296935 : t585 = t584*t442
3050 296935 : t587 = t83*t447
3051 296935 : t588 = t587*t453
3052 296935 : t591 = t93*t122
3053 296935 : t595 = 0.1e1_dp/t121/t113
3054 296935 : t596 = t83*t595
3055 296935 : t603 = t125*t90
3056 296935 : t604 = t93*t129
3057 296935 : t605 = t604*t442
3058 296935 : t607 = t83*t480
3059 296935 : t608 = t607*t482
3060 : t612 = (-t110*t436*t83*t118 + t583*t585 + 0.5e1_dp/0.2e1_dp*t583 &
3061 : *t588 + t81*t591*t442 + t81*t596*t452/0.2e1_dp - t125 &
3062 : *t470*t83*t129 + t603*t605 + 0.3e1_dp/0.2e1_dp*t603*t608)* &
3063 296935 : omega
3064 296935 : t615 = t236*t372
3065 296935 : t620 = (t239*t372 - 2._dp*t158*t615 + t206*t574)*alpha4
3066 296935 : t622 = t513*t442
3067 296935 : t626 = t75*t204
3068 296935 : t628 = t372*t161 - t626*t372
3069 296935 : t629 = t628*t202
3070 296935 : t633 = t233*t154
3071 296935 : t634 = t295*r3
3072 296935 : t635 = t634*t5
3073 296935 : t638 = A*t282
3074 296935 : t641 = f98*t284
3075 296935 : t644 = r1*t238
3076 : t650 = (-3._dp*t638*t372 + 2._dp*t641*t372 - t206*t644*t372 - t243 &
3077 296935 : *t574)*alpha6*t247
3078 296935 : t652 = t204*t372
3079 296935 : t656 = (-t158*t652 - f98*t574)*alpha2
3080 296935 : t658 = t108*t447
3081 296935 : t659 = t106*t658
3082 296935 : t660 = t234*t453
3083 296935 : t665 = f916*t535
3084 296935 : t670 = 0.1e1_dp/t221/t220
3085 296935 : t671 = t670*t219
3086 : t679 = (t166*(-t206*t542/0.2e1_dp + 0.3e1_dp/0.2e1_dp*t665*t213 &
3087 296935 : *t372 - 0.5e1_dp/0.2e1_dp*t218*t671*t372) - t230*t500)*alpha5
3088 296935 : t681 = t292*t293
3089 296935 : t685 = t56*r3*t58*t5*t309
3090 296935 : t687 = 0.1e1_dp/t9/t685
3091 296935 : t689 = t687*r3*t5
3092 296935 : t692 = t60*t310
3093 296935 : t695 = t273*t274
3094 296935 : t697 = 0.1e1_dp/t8/t685
3095 296935 : t699 = t697*r3*t5
3096 296935 : t702 = t176*omega
3097 296935 : t705 = t182*t72
3098 296935 : t709 = 0.1e1_dp/t187/t186
3099 296935 : t710 = t709*t185
3100 296935 : t714 = f98*t541
3101 : t723 = (t166*(-0.3e1_dp/0.2e1_dp*t184*t710*t372 + t714*t372/ &
3102 296935 : 0.2e1_dp) + f2716*t500*t196)*alpha3*t145
3103 : t725 = t612*t134 + t620*t210 - (3._dp*t106*t622) + t158*(t574 &
3104 : + t629*t160) - 0.5e1_dp/0.3e1_dp*t633*t635 + t650*t249 + &
3105 : t656*t112 + 0.5e1_dp/0.2e1_dp*t659*t660 + t679*t234 - 0.8e1_dp/ &
3106 : 0.3e1_dp*t681*t689 - (2._dp*t248*t692) - 0.7e1_dp/0.3e1_dp*t695 &
3107 : *t699 - t702*t413/0.3e1_dp - 0.2e1_dp/0.3e1_dp*t705*t369 + t723 &
3108 296935 : *t151
3109 296935 : t727 = (t579 + t725)*Clda
3110 296935 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t409*t299 - t80*t727)*sx
3111 296935 : t733 = F2*t387
3112 296935 : t736 = t733*t68 - t85*t404
3113 296935 : t737 = t15*t736
3114 296935 : t739 = 2._dp*t375*t88 + t11*t737
3115 296935 : t740 = f12*t739
3116 296935 : t742 = t551*t407
3117 296935 : t747 = g2*ndrho
3118 296935 : t748 = t747*t3
3119 296935 : t751 = g3*t382
3120 296935 : t752 = t751*t24
3121 296935 : t755 = 2._dp*t748*t19 + 4._dp*t752*t32
3122 296935 : t756 = t15*t755
3123 296935 : t758 = 2._dp*t375*t103 + t11*t756
3124 296935 : t759 = t758*E
3125 296935 : t760 = t759*t108
3126 296935 : t761 = t513*t407
3127 296935 : t767 = t584*t407
3128 296935 : t769 = t115*t407
3129 296935 : t770 = t587*t769
3130 296935 : t781 = t604*t407
3131 296935 : t783 = t114*t407
3132 296935 : t784 = t607*t783
3133 : t788 = (-t110*t758*t83*t118 + t583*t767 + 0.5e1_dp/0.2e1_dp*t583 &
3134 : *t770 + t81*t591*t407 + t81*t596*t407/0.2e1_dp - t125 &
3135 : *t739*t83*t129 + t603*t781 + 0.3e1_dp/0.2e1_dp*t603*t784)* &
3136 296935 : omega
3137 296935 : t793 = t441*t407
3138 296935 : t796 = t448*t769
3139 296935 : t802 = t475*t407
3140 296935 : t805 = t481*t783
3141 : t809 = (-t136*t758*t93*t118 + (2._dp*t440*t793) + 0.5e1_dp/ &
3142 : 0.2e1_dp*(t440)*(t796) - t140*t739*t93*t129 + (2._dp &
3143 296935 : *t474*t802) + 0.3e1_dp/0.2e1_dp*(t474)*(t805))*t145
3144 296935 : t813 = t155*t44*t407
3145 296935 : t816 = t234*t769
3146 296935 : t819 = dexeindrho(Q, dQndrho)
3147 296935 : t822 = t407*t161 - t626*t407
3148 296935 : t823 = t822*t202
3149 296935 : t830 = dexerndrho(Q, dQndrho)
3150 296935 : t833 = (-t158*t496*t407/0.2e1_dp - t172*t830)*alpha1
3151 296935 : t839 = (-t158*t204*t407 - f98*t819)*alpha2
3152 : t852 = (t166*(-0.3e1_dp/0.2e1_dp*t184*t710*t407 + t714*t407/ &
3153 296935 : 0.2e1_dp) + f2716*t830*t196)*alpha3*t145
3154 296935 : t860 = (t239*t407 - 2._dp*t158*t236*t407 + t206*t819)*alpha4
3155 296935 : t862 = t541*t407
3156 : t875 = (t166*(-t206*t862/0.2e1_dp + 0.3e1_dp/0.2e1_dp*t665*t213 &
3157 296935 : *t407 - 0.5e1_dp/0.2e1_dp*t218*t671*t407) - t230*t830)*alpha5
3158 : t886 = (-3._dp*t638*t407 + 2._dp*t641*t407 - t206*t644*t407 - t243 &
3159 296935 : *t819)*alpha6*t247
3160 : t903 = (t166*(-0.7e1_dp/0.2e1_dp*t251*t524*t407 + 0.5e1_dp/0.2e1_dp &
3161 : *t530*t256*t407 - 0.3e1_dp/0.2e1_dp*t261*t536*t407 + t243 &
3162 296935 : *t862/0.2e1_dp) + t270*t830)*alpha7
3163 : t917 = (-4._dp*t281*t561*t407 + 3._dp*t566*t407 - 2._dp*t206*t284 &
3164 296935 : *t407 + t243*t238*t407 + t289*t819)*alpha8
3165 : t919 = -t81*t93*t407 + t740*t94 - (2._dp*t91*t742) + t760 &
3166 : - (3._dp*t106*t761) + t788*t134 + t809*t151 - t760*t156 &
3167 : + (3._dp*t514*t813) + 0.5e1_dp/0.2e1_dp*t659*t816 + t158*(t819 &
3168 : + t823*t160) + t833*t177 + t839*t112 + t852*t151 + t860 &
3169 296935 : *t210 + t875*t234 + t886*t249 + t903*t279 + t917*t296
3170 296935 : t920 = t919*Clda
3171 296935 : e_ndrho = e_ndrho + (-t80*t920)*sx
3172 : END IF
3173 301462 : IF (order >= 2 .OR. order == -2) THEN
3174 0 : t923 = t4*t295*t13
3175 0 : t928 = 0.10e2_dp/0.9e1_dp*t923*t303*t68*t56*t58
3176 0 : t930 = t4*t44*t310
3177 0 : t932 = 0.8e1_dp/0.3e1_dp*t930*t306
3178 0 : t933 = t14*t334
3179 0 : t936 = 0.4e1_dp/0.3e1_dp*t302*t933*t305
3180 0 : t938 = t4*t301*t14
3181 0 : t939 = t34*t340
3182 0 : t943 = 0.4e1_dp/0.3e1_dp*t938*t939*t6*t364
3183 0 : t944 = t29*t14
3184 0 : t947 = 6._dp*t11*t944*t69
3185 0 : t950 = 4._dp*t11*t311*t335
3186 0 : t951 = t4*t320
3187 0 : t953 = 4._dp*t951*t366
3188 0 : t954 = t3*t295
3189 0 : t956 = t15*t275
3190 0 : t959 = t311*t6
3191 0 : t963 = t10*t29*t14
3192 0 : t966 = t24*t697
3193 0 : t968 = t326*t275
3194 0 : t972 = t46*t31*t6
3195 0 : t976 = t27*t353*t31
3196 : t979 = 0.10e2_dp/0.9e1_dp*t16*t954*t956 + 0.8e1_dp/0.3e1_dp*t316* &
3197 : t959 + (6._dp*t17*t963) + 0.28e2_dp/0.9e1_dp*t22*t966*t968 + &
3198 0 : 0.32e2_dp/0.3e1_dp*t325*t972 + (20._dp*t25*t976)
3199 0 : t982 = t11*t15*t979*t68
3200 0 : t985 = 2._dp*t338*t933*t365
3201 0 : t987 = 0.1e1_dp/t339/t67
3202 0 : t988 = t364**2
3203 0 : t989 = t987*t988
3204 0 : t992 = 2._dp*t338*t303*t989
3205 : t1022 = t340*(0.28e2_dp/0.9e1_dp*t35*t966*t968 + 0.32e2_dp/0.3e1_dp &
3206 : *t341*t972 + (20._dp*t36*t976) + 0.40e2_dp/0.9e1_dp*t39*t41 &
3207 : *t687*t348*t275 + 0.50e2_dp/0.3e1_dp*t347*t353*t48*t6 + &
3208 : 0.30e2_dp*t42*t44/t28/t309*t48 + (72._dp*t55*t60/t61 &
3209 0 : /t12*t63))
3210 0 : t1024 = t338*t303*t1022
3211 0 : t1026 = t295*t56*t58
3212 : t1029 = t928 + t932 - t936 + t943 + t947 - t950 + t953 + t982 - t985 &
3213 0 : + t992 - t1024 + 0.10e2_dp/0.9e1_dp*t73*t1026
3214 0 : d2Qrhorho = f94*t1029*t77
3215 0 : t1031 = t374*t301
3216 0 : t1034 = t14*t387
3217 : t1061 = -0.4e1_dp/0.3e1_dp*t378*t315*t317 - (4._dp*t379*t321) &
3218 0 : - 0.16e2_dp/0.3e1_dp*t383*t324*t327 - (16._dp*t384*t331)
3219 0 : t1067 = t374*t18
3220 0 : t1073 = t987*t364*t403
3221 : t1090 = t340*(-0.16e2_dp/0.3e1_dp*t391*t324*t327 - (16._dp*t392 &
3222 : *t331) - 0.25e2_dp/0.3e1_dp*t395*t346*t349 - (25._dp*t396 &
3223 0 : *t355) - (48._dp*t400*t361))
3224 : t1093 = -0.4e1_dp/0.3e1_dp*t1031*t306 - 0.2e1_dp/0.3e1_dp*t302*t1034 &
3225 : *t305 + 0.2e1_dp/0.3e1_dp*t938*t939*t6*t403 - (4._dp*t375 &
3226 : *t312) - (2._dp*t11*t311*t388) + (2._dp*t951*t405) + (2._dp &
3227 : *t375*t336) + (t11*t15*t1061*t68) - t338*t933 &
3228 : *t404 - (2._dp*t1067*t366) - t338*t1034*t365 + 0.2e1_dp*t338 &
3229 0 : *t303*t1073 - t338*t303*t1090
3230 0 : d2Qrhondrho = f94*t1093*t77
3231 0 : t1095 = t3*t10
3232 0 : t1111 = 2._dp*a1*t3*t19 + 12._dp*a2*t1*t24*t32
3233 0 : t1118 = t403**2
3234 0 : t1119 = t987*t1118
3235 : t1136 = t340*(12._dp*a3*t1*t24*t32 + 20._dp*a4*t382*t41*t49 &
3236 0 : + 30._dp*a5*t21*t54*t65)
3237 : t1139 = 2._dp*t1095*t13*t303*t68 + 4._dp*t375*t389 - 4._dp*t1067 &
3238 : *t405 + t11*t15*t1111*t68 - 2._dp*t338*t1034*t404 + 2._dp*t338 &
3239 0 : *t303*t1119 - t338*t303*t1136
3240 0 : d2Qndrhondrho = f94*t1139*t77
3241 0 : t1141 = t78**2
3242 0 : t1149 = 0.1e1_dp/t512/t82
3243 0 : t1150 = t106*t1149
3244 0 : t1151 = t442**2
3245 0 : t1157 = 0.1e1_dp/t190/t213
3246 0 : t1158 = t372**2
3247 0 : t1159 = t1157*t1158
3248 0 : t1162 = t541*t1029
3249 0 : t1167 = 0.1e1_dp/t215/t256/t213
3250 0 : t1168 = f916*t1167
3251 0 : t1178 = t219**2
3252 0 : t1181 = 0.1e1_dp/t221/t1178/t185
3253 0 : t1182 = t1181*t1178
3254 0 : t1186 = t670*t186
3255 0 : t1195 = d2exerrhorho(Q, dQrho, d2Qrhorho)
3256 : t1239 = 0.10e2_dp/0.9e1_dp*t923*t416*t275 + 0.8e1_dp/0.3e1_dp*t930 &
3257 : *t417 - 0.4e1_dp/0.3e1_dp*t302*t14*t433*t6 + (6._dp*t11*t944 &
3258 : *t102) - 0.4e1_dp*(t11)*t311*t433 + (t11)*t15* &
3259 : (0.10e2_dp/0.9e1_dp*t96*t954*t956 + 0.8e1_dp/0.3e1_dp*t423*t959 &
3260 : + (6._dp*t97*t963) + 0.28e2_dp/0.9e1_dp*t99*t966*t968 + 0.32e2_dp &
3261 0 : /0.3e1_dp*t428*t972 + (20._dp*t100*t976))
3262 0 : t1241 = t1239*E*t108
3263 0 : t1243 = t278*t56*t58
3264 0 : t1251 = t136*t436
3265 0 : t1256 = t513*t118
3266 0 : t1261 = t136*t105*t108
3267 0 : t1262 = t447*t442
3268 0 : t1263 = t1262*t453
3269 : t1266 = t928 + t932 - t936 + t943 + t947 - t950 + t953 + t982 - t985 &
3270 0 : + t992 - t1024
3271 0 : t1270 = t115**2
3272 0 : t1273 = 0.1e1_dp/t117/t1270/t114
3273 0 : t1274 = t93*t1273
3274 0 : t1275 = t452**2
3275 0 : t1276 = t1270*t1275
3276 0 : t1280 = t127*t1275
3277 : t1287 = t928 + t932 - t936 + t943 + t947 - t950 + t953 + t982 - t985 &
3278 0 : + t992 - t1024 + 0.10e2_dp/0.9e1_dp*t72*t295*t275
3279 0 : t1288 = t115*t1287
3280 : t1317 = 0.10e2_dp/0.9e1_dp*t923*t457*t275 + 0.8e1_dp/0.3e1_dp*t930 &
3281 : *t458 - 0.4e1_dp/0.3e1_dp*t302*t14*t467*t6 + (6._dp*t11*t944 &
3282 : *t87) - 0.4e1_dp*(t11)*t311*t467 + (t11*t15*(F2 &
3283 0 : *t979*t68 - 2._dp*t464*t365 + 2._dp*t85*t989 - t85*t1022))
3284 0 : t1321 = t140*t470
3285 0 : t1326 = t513*t129
3286 0 : t1331 = t140*t90*t108
3287 0 : t1332 = t480*t442
3288 0 : t1333 = t1332*t482
3289 0 : t1341 = 0.1e1_dp/t128/t115/t114
3290 0 : t1342 = t93*t1341
3291 0 : t1343 = t115*t1275
3292 0 : t1347 = t113*t1275
3293 0 : t1351 = t114*t1287
3294 : t1355 = -t136*t1239*t93*t118 + (4._dp*t1251*t443) + (5._dp &
3295 : *t1251*t454) - (6._dp*t440*t1256*t1151) - (10._dp*t1261 &
3296 : *t1263) + (2._dp*t440*t441*t1266) - 0.75e2_dp/0.4e1_dp*(t440) &
3297 : *(t1274)*(t1276) + (10._dp*t440*t448*t1280) &
3298 : + 0.5e1_dp/0.2e1_dp*(t440)*(t448)*(t1288) - t140 &
3299 : *t1317*t93*t129 + (4._dp*t1321*t476) + (3._dp*t1321*t483) &
3300 : - (6._dp*t474*t1326*t1151) - (6._dp*t1331*t1333) + &
3301 : (2._dp*t474*t475*t1266) - 0.27e2_dp/0.4e1_dp*(t474)*(t1342) &
3302 : *(t1343) + (3._dp*t474*t481*t1347) + 0.3e1_dp/0.2e1_dp &
3303 0 : *(t474)*(t481)*(t1351)
3304 0 : t1362 = t106*t658*t154
3305 0 : t1374 = d2exeirhorho(Q, dQrho, d2Qrhorho)
3306 0 : t1379 = t558*t658
3307 0 : t1382 = t56**2
3308 0 : t1383 = t58**2
3309 0 : t1385 = t1382*t1383*t28
3310 : t1392 = -(12._dp*t1150*t155*t44*t1151) + (t166*(0.3e1_dp/0.4e1_dp &
3311 : *t206*t1159 - t206*t1162/0.2e1_dp - 0.27e2_dp/0.4e1_dp*t1168 &
3312 : *t256*t1158 + 0.3e1_dp*t665*t75*t1158 + 0.3e1_dp/0.2e1_dp*t665 &
3313 : *t213*t1029 + 0.75e2_dp/0.4e1_dp*t218*t1182*t1158 - 0.10e2_dp &
3314 : *t218*t1186*t1158 - 0.5e1_dp/0.2e1_dp*t218*t671*t1029) - t230 &
3315 : *t1195)*alpha5*t234 + 0.28e2_dp/0.9e1_dp*t489*t697*t56 &
3316 : *t58 + 0.10e2_dp/0.3e1_dp*t558*t441*t507 + t1241 + 0.4e1_dp/0.9e1_dp &
3317 : *t702*t1243 + 0.4e1_dp/0.9e1_dp*t133*t1243 + t1355*t145*t151 &
3318 : - (2._dp*t91*t551*t1266) - 0.25e2_dp/0.3e1_dp*t1362*t295 &
3319 : *t115*t452*r3*t5 + (0.2e1_dp*t158*t236*t1158 - t158*t204 &
3320 : *t1029 - f98*t1374)*alpha2*t112 + (5._dp*t1379*t660) &
3321 0 : + 0.70e2_dp/0.9e1_dp*t695/t8/t1385*t56*t58
3322 0 : t1397 = t106*t108*t1273
3323 0 : t1407 = t110*t436
3324 0 : t1417 = t110*t137
3325 0 : t1426 = t83*t1273
3326 0 : t1430 = t108*t122
3327 0 : t1434 = t81*t93
3328 0 : t1435 = t595*t442
3329 : t1438 = -t110*t1239*t83*t118 + (2._dp*t1407*t585) + (5._dp &
3330 : *t1407*t588) - (2._dp*t583*t441*t1151) + (t583*t584 &
3331 : *t1266) - (5._dp*t1417*t1263) + (10._dp*t583*t587*t1280) &
3332 : + 0.5e1_dp/0.2e1_dp*(t583)*(t587)*(t1288) - 0.75e2_dp &
3333 : /0.4e1_dp*(t583)*(t1426)*(t1276) - (2._dp*t81 &
3334 0 : *t1430*t1151) - t1434*t1435*t452
3335 0 : t1442 = 0.1e1_dp/t121/t114
3336 0 : t1443 = t83*t1442
3337 0 : t1453 = t125*t470
3338 0 : t1469 = t83*t1341
3339 0 : t1473 = t125*t141
3340 : t1476 = t81*t591*(t1266) - 0.3e1_dp/0.4e1_dp*t81*t1443*t1275 &
3341 : + t81*t596*t1287/0.2e1_dp - t125*t1317*t83*t129 + (2._dp &
3342 : *t1453*t605) + (3._dp*t1453*t608) - (2._dp*t603*t475 &
3343 : *t1151) + (t603*t604*t1266) + (3._dp*t603*t607*t1347) &
3344 : + 0.3e1_dp/0.2e1_dp*(t603)*(t607)*(t1351) - 0.27e2_dp &
3345 : /0.4e1_dp*(t603)*(t1469)*(t1343) - (3._dp*t1473 &
3346 0 : *t1333)
3347 : t1517 = -0.16e2_dp/0.3e1_dp*t577*t293*t689 - 0.75e2_dp/0.4e1_dp*t1397 &
3348 : *t234*t1276 + 0.5e1_dp/0.2e1_dp*t659*t234*t1288 + (t1438 + &
3349 : t1476)*omega*t134 + f12*t1317*t94 - (4._dp*t650*t692) &
3350 : - 0.14e2_dp/0.3e1_dp*t549*t274*t699 + (12._dp*t106*t1149* &
3351 : t1151) - (3._dp*t106*t513*t1266) - 0.40e2_dp/0.9e1_dp*t505*t154 &
3352 : *t687*t275 + ((-2._dp*t641*t1158 + t239*t1029 + 6._dp*t158 &
3353 : *t282*t1158 - 2._dp*t158*t236*t1029 + t206*t1374)*alpha4 &
3354 : *t210) - (6._dp*t558*t622) + (6._dp*t248*t60*t29) - &
3355 0 : (4._dp*t510*t552)
3356 0 : t1519 = t149*t310
3357 0 : t1538 = t75*t236
3358 0 : t1545 = t628*t238
3359 0 : t1546 = t160*t372
3360 0 : t1552 = 0.1e1_dp/t167/t185
3361 0 : t1553 = t166*t1552
3362 : t1577 = (2._dp*t146*t1519) - (2._dp*t723*t519) + 0.10e2_dp/0.9e1_dp &
3363 : *t705*t1026 - t1241*t156 - 0.10e2_dp/0.3e1_dp*t679*t154 &
3364 : *t635 - 0.2e1_dp/0.3e1_dp*t503*omega*t413 + (2._dp*t200*t1519) &
3365 : + (t158*(t1374 + (t1029*t161 - 2._dp*t1158*t204 + 2._dp* &
3366 : t1538*t1158 - t626*t1029)*t202*t160 - t1545*t1546 + t629 &
3367 : *t372)) + (0.3e1_dp/0.4e1_dp*(t158)*(t1553)*(t1158) &
3368 : - (t158*t496*t1029)/0.2e1_dp - t172*t1195)*alpha1*t177 &
3369 : - 0.8e1_dp/0.3e1_dp*t620*t153*t491 - t81*t93*t1266 - 0.2e1_dp &
3370 : /0.3e1_dp*t612*t413 + 0.88e2_dp/0.9e1_dp*t681/t9/t1385*t56 &
3371 0 : *t58
3372 0 : t1584 = A*t561
3373 0 : t1589 = f98*t565
3374 0 : t1594 = r1*t284
3375 0 : t1613 = 0.1e1_dp/t253/t1178/t523
3376 0 : t1614 = t1178*t219
3377 0 : t1615 = t1613*t1614
3378 0 : t1619 = t522*t220
3379 0 : t1626 = t256**2
3380 0 : t1630 = f2732/t258/t1626/t213
3381 0 : t1640 = t1167*t256
3382 0 : t1644 = t535*t75
3383 : t1655 = 0.147e3_dp/0.4e1_dp*t251*t1615*t1158 - 0.21e2_dp*t251*t1619 &
3384 : *t1158 - 0.7e1_dp/0.2e1_dp*t251*t524*t1029 - 0.75e2_dp/0.4e1_dp &
3385 : *t1630*t1626*t1158 + 0.10e2_dp*t530*t214*t1158 + 0.5e1_dp/ &
3386 : 0.2e1_dp*t530*t256*t1029 + 0.27e2_dp/0.4e1_dp*t261*t1640*t1158 &
3387 : - 0.3e1_dp*t261*t1644*t1158 - 0.3e1_dp/0.2e1_dp*t261*t536*t1029 &
3388 0 : - 0.3e1_dp/0.4e1_dp*t243*t1159 + t243*t1162/0.2e1_dp
3389 0 : t1661 = C*t513
3390 0 : t1666 = 0.1e1_dp/t187/t523
3391 0 : t1667 = t1666*t219
3392 0 : t1671 = t709*t160
3393 0 : t1678 = f98*t1157
3394 0 : t1691 = 0.1e1_dp/t523
3395 0 : t1699 = f94/t257
3396 0 : t1726 = t106*t1256
3397 0 : t1732 = t558*t513
3398 0 : t1736 = t106*t513*t447
3399 0 : t1737 = t442*t115
3400 : t1742 = -(2._dp*t487*t519) + 0.40e2_dp/0.9e1_dp*t633*t687*t56 &
3401 : *t58 + ((12._dp*t1584*t1158 - 3._dp*t638*t1029 - 6._dp*t1589* &
3402 : t1158 + 2._dp*t641*t1029 + 2._dp*t206*t1594*t1158 - t206*t644 &
3403 : *t1029 - t243*t1374)*alpha6*t247*t249) - 0.4e1_dp/0.3e1_dp* &
3404 : t656*t72*t369 + (2._dp*t81*t108*t1151) + (t166*t1655 &
3405 : + t270*t1195)*alpha7*t279 + (6._dp*t91*t1661*t1151) + &
3406 : (t166*(0.27e2_dp/0.4e1_dp*(t184)*(t1667)*(t1158) - &
3407 : (3._dp*t184*t1671*t1158) - 0.3e1_dp/0.2e1_dp*(t184)*(t710) &
3408 : *(t1029) - 0.3e1_dp/0.4e1_dp*(t1678)*(t1158) &
3409 : + (t714*t1029)/0.2e1_dp) + f2716*t1195*t196)*alpha3*t145 &
3410 : *t151 + ((20._dp*t281*t1691*t1158 - 4._dp*t281*t561*t1029 &
3411 : - 12._dp*t1699*t1158 + 3._dp*t566*t1029 + 6._dp*t206*t565*t1158 &
3412 : - 2._dp*t206*t284*t1029 - 2._dp*t243*t284*t1158 + t243* &
3413 : t238*t1029 + t289*t1374)*alpha8*t296) + (10._dp*t659*t234 &
3414 : *t1280) + (3._dp*t514*t155*t44*t1266) - (10._dp*t1726 &
3415 : *t506*t442*r3*t5) + (6._dp*t1732*t516) - (15._dp*t1736 &
3416 0 : *t234*t1737*t452)
3417 : e_rho_rho = e_rho_rho + (-0.4e1_dp/0.9e1_dp/t1141*f89*t299 - 0.8e1_dp/0.3e1_dp*t409* &
3418 0 : t727 - t80*(t1392 + t1517 + t1577 + t1742)*Clda)*sx
3419 0 : t1756 = t372*t407
3420 0 : t1768 = t569*t407
3421 0 : t1773 = d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
3422 0 : t1785 = t1157*t372*t407
3423 0 : t1788 = t541*t1093
3424 0 : t1791 = t531*t407
3425 0 : t1795 = t75*t372*t407
3426 0 : t1816 = d2exerrhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
3427 0 : t1824 = t759*t658
3428 0 : t1841 = t442*t407
3429 : t1850 = ((20._dp*t281*t1691*t372*t407 - 4._dp*t281*t561*t1093 &
3430 : - 12._dp*t1699*t1756 + 3._dp*t566*t1093 + 6._dp*t206*t565*t372 &
3431 : *t407 - 2._dp*t206*t284*t1093 - 2._dp*t243*t1768 + t243*t238 &
3432 : *t1093 + t289*t1773)*alpha8*t296) - t833*omega*t413 &
3433 : /0.3e1_dp - 0.2e1_dp/0.3e1_dp*t839*t72*t369 + (t166*(0.3e1_dp/0.4e1_dp &
3434 : *(t206)*(t1785) - (t206*t1788)/0.2e1_dp - 0.27e2_dp &
3435 : /0.4e1_dp*t1168*t1791 + (3._dp*t665*t1795) + 0.3e1_dp/0.2e1_dp &
3436 : *(t665)*(t213)*(t1093) + 0.75e2_dp/0.4e1_dp*(t218) &
3437 : *(t1181)*(t1178)*(t372)*(t407) - (10._dp &
3438 : *t218*t670*t186*t372*t407) - 0.5e1_dp/0.2e1_dp*(t218) &
3439 : *(t671)*(t1093)) - t230*t1816)*alpha5*t234 - (3._dp &
3440 : *t106*t513*t1093) + 0.5e1_dp/0.2e1_dp*t1824*t660 - (2._dp &
3441 : *t740*t552) - 0.8e1_dp/0.3e1_dp*t917*t293*t689 - 0.7e1_dp/0.3e1_dp &
3442 : *t903*t274*t699 - 0.15e2_dp/0.2e1_dp*t1736*t234*t453* &
3443 : (t407) - 0.12e2_dp*(t106)*t1149*t118*t234*t1841 + &
3444 0 : 0.10e2_dp*t659*t234*t127*t452*(t407)
3445 0 : t1885 = t160*t407
3446 : t1938 = -0.5e1_dp/0.3e1_dp*t875*t154*t635 + ((12._dp*t1584*t1756 &
3447 : - 3._dp*t638*t1093 - 6._dp*t1589*t1756 + 2._dp*t641*t1093 + 2._dp &
3448 : *t206*r1*t1768 - t206*t644*t1093 - t243*t1773)*alpha6 &
3449 : *t247*t249) - (2._dp*t510*t742) - (t81*t93*t1093) &
3450 : + (t158*(t1773 + (t1093*t161 - 2._dp*t652*t407 + 2._dp*t1538 &
3451 : *t1756 - t626*t1093)*t202*t160 - t1545*t1885 + t629*t407)) &
3452 : + (0.3e1_dp/0.4e1_dp*(t158)*(t166)*(t1552)*(t372) &
3453 : *(t407) - (t158*t496*t1093)/0.2e1_dp - t172* &
3454 : t1816)*alpha1*t177 - (3._dp*t759*t622) - 0.15e2_dp/0.2e1_dp* &
3455 : (t1736)*(t234)*(t1737)*(t407) + (3._dp*t514 &
3456 : *t155*t44*t1093) + ((2._dp*t158*t615*t407 - t158*t204 &
3457 : *t1093 - f98*t1773)*alpha2*t112) + ((-2._dp*t641*t1756 &
3458 : + t239*t1093 + 6._dp*t158*t282*t372*t407 - 2._dp*t158*t236 &
3459 : *t1093 + t206*t1773)*alpha4*t210) + (6._dp*t474*t622 &
3460 0 : *t407)
3461 0 : t1946 = t115*t1093
3462 : t1976 = -0.4e1_dp/0.3e1_dp*t1031*t417 - 0.2e1_dp/0.3e1_dp*t302*t14 &
3463 : *t755*t6 - (4._dp*t375*t420) - 0.2e1_dp*t11*t311*t755 + &
3464 : (2._dp*t375*t434) + t11*t15*(-0.4e1_dp/0.3e1_dp*t747*t315 &
3465 : *t317 - (4._dp*t748*t321) - 0.16e2_dp/0.3e1_dp*t751*t324*t327 &
3466 0 : - (16._dp*t752*t331))
3467 0 : t1978 = t1976*E*t108
3468 : t2018 = 0.147e3_dp/0.4e1_dp*t251*t1613*t1614*t372*t407 - 0.21e2_dp &
3469 : *t251*t522*t220*t372*t407 - 0.7e1_dp/0.2e1_dp*t251*t524 &
3470 : *t1093 - 0.75e2_dp/0.4e1_dp*t1630*t1626*t372*t407 + 0.10e2_dp &
3471 : *t530*t214*t372*t407 + 0.5e1_dp/0.2e1_dp*t530*t256*t1093 &
3472 : + 0.27e2_dp/0.4e1_dp*t261*t1167*t1791 - 0.3e1_dp*t261*t535*t1795 &
3473 : - 0.3e1_dp/0.2e1_dp*t261*t536*t1093 - 0.3e1_dp/0.4e1_dp*t243* &
3474 0 : t1785 + t243*t1788/0.2e1_dp
3475 : t2053 = -0.4e1_dp/0.3e1_dp*t1031*t458 - 0.2e1_dp/0.3e1_dp*t302*t14 &
3476 : *t736*t6 - (4._dp*t375*t461) - 0.2e1_dp*t11*t311*t736 + &
3477 : (2._dp*t375*t468) + t11*t15*(F2*t1061*t68 - t464* &
3478 0 : t404 - t733*t365 + 2._dp*t85*t1073 - t85*t1090)
3479 : t2056 = -(3._dp*t558*t761) - (2._dp*t91*t551*t1093) - t809 &
3480 : *t519 + 0.5e1_dp/0.2e1_dp*t659*t234*t1946 + t1978 + 0.5e1_dp/0.2e1_dp &
3481 : *t1379*t816 + (t166*t2018 + t270*t1816)*alpha7*t279 &
3482 : - (2._dp*t886*t692) + (3._dp*t1732*t813) - t1978*t156 &
3483 0 : - t852*t519 + f12*t2053*t94
3484 0 : t2060 = t759*t513
3485 0 : t2066 = t1262*t769
3486 0 : t2069 = t125*t126
3487 0 : t2071 = t452*t407
3488 0 : t2072 = t480*t113*t2071
3489 0 : t2076 = t447*t115*t2071
3490 0 : t2084 = t110*t111
3491 0 : t2086 = t1273*t1270*t2071
3492 0 : t2090 = t480*t114*t2071
3493 0 : t2099 = t447*t127*t2071
3494 0 : t2105 = t125*t739
3495 0 : t2111 = t114*t1093
3496 : t2115 = -0.5e1_dp/0.2e1_dp*t1417*t2066 + (3._dp*t2069*t2072) - &
3497 : 0.5e1_dp/0.2e1_dp*t1417*t2076 - (2._dp*t603*t475*t1841) + (t603 &
3498 : *t604*t1093) - 0.75e2_dp/0.4e1_dp*t2084*t2086 - 0.3e1_dp/ &
3499 : 0.2e1_dp*t1473*t2090 - (2._dp*t583*t441*t1841) + (t583 &
3500 : *t584*t1093) + 0.10e2_dp*t2084*t2099 + 0.5e1_dp/0.2e1_dp*(t583) &
3501 : *(t587)*(t1946) + 0.3e1_dp/0.2e1_dp*t2105*t608 + 0.3e1_dp &
3502 : /0.2e1_dp*t1453*t784 + t2105*t605 + 0.3e1_dp/0.2e1_dp*(t603) &
3503 0 : *(t607)*(t2111)
3504 0 : t2133 = t110*t758
3505 0 : t2136 = t1332*t783
3506 0 : t2155 = t1341*t115*t2071
3507 : t2158 = -t1434*t595*t452*t407/0.2e1_dp - t110*t1976*t83* &
3508 : t118 + t1407*t767 - 0.2e1_dp*t81*t108*t122*t442*t407 - t125 &
3509 : *t2053*t83*t129 + t1453*t781 + 0.5e1_dp/0.2e1_dp*t2133*t588 &
3510 : - 0.3e1_dp/0.2e1_dp*t1473*t2136 - t1434*t1435*t407/0.2e1_dp &
3511 : + t81*t591*t1093 + t81*t596*t1093/0.2e1_dp - 0.3e1_dp/0.4e1_dp &
3512 : *t84*t1442*t452*t407 + 0.5e1_dp/0.2e1_dp*t1407*t770 + t2133 &
3513 0 : *t585 - 0.27e2_dp/0.4e1_dp*t2069*t2155
3514 0 : t2180 = t136*t758
3515 0 : t2195 = t136*t137
3516 : t2203 = -t136*t1976*t93*t118 + (2._dp*t1251*t793) + 0.5e1_dp &
3517 : /0.2e1_dp*(t1251)*(t796) + (2._dp*t2180*t443) - (6._dp &
3518 : *t440*t1256*t1841) - (5._dp*t1261*t2066) + (2._dp*t440 &
3519 : *t441*t1093) + 0.5e1_dp/0.2e1_dp*(t2180)*(t454) - (5._dp &
3520 : *t1261*t2076) - 0.75e2_dp/0.4e1_dp*t2195*t2086 + 0.10e2_dp* &
3521 0 : t2195*t2099 + 0.5e1_dp/0.2e1_dp*(t440)*(t448)*(t1946)
3522 0 : t2211 = t140*t739
3523 : t2233 = -t140*t2053*t93*t129 + (2._dp*t1321*t802) + 0.3e1_dp &
3524 : /0.2e1_dp*(t1321)*(t805) + (2._dp*t2211*t476) - (6._dp &
3525 : *t474*t1326*t1841) - (3._dp*t1331*t2136) + (2._dp*t474 &
3526 : *t475*t1093) + 0.3e1_dp/0.2e1_dp*(t2211)*(t483) - (3._dp &
3527 : *t1331*t2090) - 0.27e2_dp/0.4e1_dp*t95*t2155 + 0.3e1_dp*t95 &
3528 0 : *t2072 + 0.3e1_dp/0.2e1_dp*(t474)*(t481)*(t2111)
3529 : t2274 = -0.4e1_dp/0.3e1_dp*t860*t153*t491 + (3._dp*t2060*t516) &
3530 : + 0.5e1_dp/0.3e1_dp*t759*t441*t507 + (t2115 + t2158)*omega* &
3531 : t134 + (12._dp*t106*t1149*t442*t407) - 0.75e2_dp/0.4e1_dp*(t1397) &
3532 : *(t234)*(t1270)*(t452)*(t407) - &
3533 : t788*t413/0.3e1_dp + (t2203 + t2233)*t145*t151 + (t166*(0.27e2_dp &
3534 : /0.4e1_dp*(t184)*(t1666)*(t219)*(t372)* &
3535 : (t407) - (3._dp*t184*t709*t1546*t407) - 0.3e1_dp/0.2e1_dp &
3536 : *(t184)*(t710)*(t1093) - 0.3e1_dp/0.4e1_dp*t1678* &
3537 : t1756 + (t714*t1093)/0.2e1_dp) + f2716*t1816*t196)*alpha3 &
3538 : *t145*t151 - 0.25e2_dp/0.6e1_dp*(t1362)*(t634)*(t5) &
3539 : *(t115)*(t407) + (2._dp*t81*t108*t442*t407) &
3540 0 : - (5._dp*t1726*t506*t6*t407)
3541 : e_ndrho_rho = e_ndrho_rho + (-0.4e1_dp/0.3e1_dp*t409*t920 - t80*(t1850 + t1938 + t2056 + &
3542 0 : t2274)*Clda)*sx
3543 0 : t2279 = t407**2
3544 0 : t2280 = t1157*t2279
3545 0 : t2283 = t541*t1139
3546 0 : t2306 = d2exerndrhondrho(Q, dQndrho, d2Qndrhondrho)
3547 0 : t2316 = t127*t2279
3548 0 : t2323 = t1270*t2279
3549 0 : t2336 = d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
3550 : t2365 = 2._dp*t1095*t88 + 4._dp*t375*t737 + t11*t15*(F2*t1111 &
3551 0 : *t68 - 2._dp*t733*t404 + 2._dp*t85*t1119 - t85*t1136)
3552 : t2391 = (t166*(0.3e1_dp/0.4e1_dp*t206*t2280 - t206*t2283/0.2e1_dp &
3553 : - 0.27e2_dp/0.4e1_dp*t1168*t256*t2279 + 0.3e1_dp*t665*t75*t2279 &
3554 : + 0.3e1_dp/0.2e1_dp*t665*t213*t1139 + 0.75e2_dp/0.4e1_dp*t218 &
3555 : *t1182*t2279 - 0.10e2_dp*t218*t1186*t2279 - 0.5e1_dp/0.2e1_dp* &
3556 : t218*t671*t1139) - t230*t2306)*alpha5*t234 + (6._dp*t2060 &
3557 : *t813) - 0.2e1_dp*t91*t551*t1139 + 0.10e2_dp*t659*t234* &
3558 : t2316 + 0.6e1_dp*t91*t1661*t2279 - 0.75e2_dp/0.4e1_dp*t1397*t234 &
3559 : *t2323 + (-0.2e1_dp*t641*t2279 + t239*t1139 + 0.6e1_dp*t158 &
3560 : *t282*t2279 - 0.2e1_dp*t158*t236*t1139 + t206*t2336)*alpha4 &
3561 : *t210 + 0.3e1_dp*t514*t155*t44*t1139 + (5._dp*t1824* &
3562 : t816) - (4._dp*t740*t742) - t81*t93*t1139 + f12*t2365* &
3563 : t94 - (6._dp*t759*t761) + 0.2e1_dp*t81*t108*t2279 + (0.12e2_dp &
3564 : *t1584*t2279 - 0.3e1_dp*t638*t1139 - 0.6e1_dp*t1589*t2279 + &
3565 : 0.2e1_dp*t641*t1139 + 0.2e1_dp*t206*t1594*t2279 - t206*t644 &
3566 0 : *t1139 - t243*t2336)*alpha6*t247*t249
3567 : t2432 = 0.147e3_dp/0.4e1_dp*t251*t1615*t2279 - 0.21e2_dp*t251*t1619 &
3568 : *t2279 - 0.7e1_dp/0.2e1_dp*t251*t524*t1139 - 0.75e2_dp/0.4e1_dp &
3569 : *t1630*t1626*t2279 + 0.10e2_dp*t530*t214*t2279 + 0.5e1_dp/ &
3570 : 0.2e1_dp*t530*t256*t1139 + 0.27e2_dp/0.4e1_dp*t261*t1640*t2279 &
3571 : - 0.3e1_dp*t261*t1644*t2279 - 0.3e1_dp/0.2e1_dp*t261*t536*t1139 &
3572 0 : - 0.3e1_dp/0.4e1_dp*t243*t2280 + t243*t2283/0.2e1_dp
3573 : t2452 = 2._dp*t1095*t103 + 4._dp*t375*t756 + t11*t15*(2._dp*g2* &
3574 0 : t3*t19 + 12._dp*g3*t1*t24*t32)
3575 0 : t2454 = t2452*E*t108
3576 0 : t2473 = t2279*t115
3577 0 : t2486 = t115*t1139
3578 0 : t2501 = t2279*t114
3579 0 : t2511 = t113*t2279
3580 0 : t2515 = t114*t1139
3581 : t2519 = -t136*t2452*t93*t118 + (4._dp*t2180*t793) + (5._dp &
3582 : *t2180*t796) - (6._dp*t440*t1256*t2279) - (10._dp*t440 &
3583 : *t658*t2473) + (2._dp*t440*t441*t1139) - 0.75e2_dp/0.4e1_dp &
3584 : *(t440)*(t1274)*(t2323) + (10._dp*t440*t448 &
3585 : *t2316) + 0.5e1_dp/0.2e1_dp*(t440)*(t448)*(t2486) - &
3586 : t140*t2365*t93*t129 + (4._dp*t2211*t802) + (3._dp*t2211 &
3587 : *t805) - (6._dp*t474*t1326*t2279) - (6._dp*t474*t108 &
3588 : *t480*t2501) + (2._dp*t474*t475*t1139) - 0.27e2_dp/0.4e1_dp &
3589 : *(t474)*(t1342)*(t2473) + (3._dp*t474*t481* &
3590 0 : t2511) + 0.3e1_dp/0.2e1_dp*(t474)*(t481)*(t2515)
3591 : t2571 = -t110*t2452*t83*t118 + (2._dp*t2133*t767) + (5._dp &
3592 : *t2133*t770) - (2._dp*t583*t441*t2279) + (t583*t584 &
3593 : *t1139) - (5._dp*t583*t448*t2473) + (10._dp*t583*t587 &
3594 : *t2316) + 0.5e1_dp/0.2e1_dp*(t583)*(t587)*(t2486) &
3595 : - 0.75e2_dp/0.4e1_dp*(t583)*(t1426)*(t2323) - (2._dp &
3596 0 : *t81*t1430*t2279) - (t81*t93*t595*t2279)
3597 : t2604 = t81*t591*t1139 - 0.3e1_dp/0.4e1_dp*t81*t1443*t2279 + &
3598 : t81*t596*t1139/0.2e1_dp - t125*t2365*t83*t129 + (2._dp* &
3599 : t2105*t781) + (3._dp*t2105*t784) - 0.2e1_dp*t603*t475*t2279 &
3600 : + t603*t604*t1139 - 0.3e1_dp*t603*t481*t2501 + 0.3e1_dp*t603 &
3601 : *t607*t2511 + 0.3e1_dp/0.2e1_dp*t603*t607*t2515 - 0.27e2_dp &
3602 0 : /0.4e1_dp*t603*t1469*t2473
3603 : t2668 = ((2._dp*t158*t236*t2279 - t158*t204*t1139 - f98* &
3604 : t2336)*alpha2*t112) + (t166*t2432 + t270*t2306)*alpha7 &
3605 : *t279 - t2454*t156 - (12._dp*t1150*t155*t44*t2279) + (12._dp &
3606 : *t106*t1149*t2279) + t2519*t145*t151 + 0.5e1_dp/0.2e1_dp &
3607 : *t659*t234*t2486 - 0.15e2_dp*t1736*t234*t2473 - (3._dp* &
3608 : t106*t513*t1139) + (0.3e1_dp/0.4e1_dp*(t158)*(t1553) &
3609 : *(t2279) - (t158*t496*t1139)/0.2e1_dp - t172*t2306) &
3610 : *alpha1*t177 + t2454 + (t2571 + t2604)*omega*t134 + (t166* &
3611 : (0.27e2_dp/0.4e1_dp*(t184)*(t1667)*(t2279) - (3._dp &
3612 : *t184*t1671*t2279) - 0.3e1_dp/0.2e1_dp*(t184)*(t710) &
3613 : *(t1139) - 0.3e1_dp/0.4e1_dp*(t1678)*(t2279) + (t714 &
3614 : *t1139)/0.2e1_dp) + f2716*t2306*t196)*alpha3*t145*t151 &
3615 : + (t158*(t2336 + (t1139*t161 - 2._dp*t2279*t204 + 2._dp* &
3616 : t1538*t2279 - t626*t1139)*t202*t160 - t822*t238*t1885 &
3617 : + t823*t407)) + ((20._dp*t281*t1691*t2279 - 4._dp*t281*t561 &
3618 : *t1139 - 12._dp*t1699*t2279 + 3._dp*t566*t1139 + 6._dp*t206*t565 &
3619 : *t2279 - 2._dp*t206*t284*t1139 - 2._dp*t243*t284*t2279 + t243 &
3620 0 : *t238*t1139 + t289*t2336)*alpha8*t296)
3621 0 : e_ndrho_ndrho = e_ndrho_ndrho + (-t80*(t2391 + t2668)*Clda)*sx
3622 : END IF
3623 :
3624 301462 : END SUBROUTINE xwpbe_lda_calc_2
3625 :
3626 : ! **************************************************************************************************
3627 : !> \brief Evaluates the screened hole averaged PBE exchange functional for lda.
3628 : !> \param e_0 ...
3629 : !> \param e_rho ...
3630 : !> \param e_ndrho ...
3631 : !> \param e_rho_rho ...
3632 : !> \param e_ndrho_rho ...
3633 : !> \param e_ndrho_ndrho ...
3634 : !> \param rho , ndrho: density and norm of the density gradient
3635 : !> \param ndrho ...
3636 : !> \param omega screening parameter
3637 : !> \param sscale scaling factor to enforce Lieb-Oxford bound
3638 : !> \param sx scaling factor
3639 : !> \param order degree of the derivative that should be evaluated,
3640 : !> if positive all the derivatives up to the given degree are evaluated,
3641 : !> if negative only the given degree is calculated
3642 : !> \par History
3643 : !> 05.2007 created [Manuel Guidon]
3644 : !> \author Manuel Guidon
3645 : !> \note
3646 : !> This routine evaluates the functional for omega!=0 using a simple
3647 : !> gaussian expansion for large ww.
3648 : ! **************************************************************************************************
3649 7837418 : SUBROUTINE xwpbe_lda_calc_3(e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
3650 : e_ndrho_ndrho, rho, ndrho, omega, sscale, sx, order)
3651 : REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_rho_rho, &
3652 : e_ndrho_rho, e_ndrho_ndrho
3653 : REAL(KIND=dp), INTENT(IN) :: rho, ndrho, omega, sscale, sx
3654 : INTEGER, INTENT(IN) :: order
3655 :
3656 : REAL(KIND=dp) :: d2Qndrhondrho, d2Qrhondrho, d2Qrhorho, dQndrho, dQrho, Q, t1, t10, t1004, &
3657 : t1005, t1015, t102, t1025, t1032, t104, t105, t1056, t1060, t1065, t1068, t1079, t108, &
3658 : t1080, t109, t1096, t11, t110, t1101, t1102, t111, t1114, t1115, t1121, t1124, t113, &
3659 : t1143, t1147, t115, t1154, t1156, t116, t1162, t1169, t117, t1170, t1178, t1179, t118, &
3660 : t1189, t119, t1193, t12, t120, t1202, t1203, t1204, t121, t1210, t1213, t1214, t1215, &
3661 : t1216, t1220, t123, t1230, t1235, t124, t1240, t1241, t1242, t125, t1250, t1251, t1252, &
3662 : t1256, t126, t1260, t1264, t127, t1273, t128, t1288, t129, t1295, t13
3663 : REAL(KIND=dp) :: t1300, t1304, t1308, t1309, t131, t1315, t1316, t132, t1326, t133, t1331, &
3664 : t1337, t1346, t1350, t136, t1363, t1372, t1382, t1386, t1388, t1393, t14, t140, t1400, &
3665 : t1401, t1402, t1408, t141, t142, t1437, t144, t1446, t145, t147, t148, t1480, t1482, &
3666 : t1488, t149, t15, t150, t151, t1511, t152, t1522, t1535, t154, t155, t156, t1562, t157, &
3667 : t1578, t158, t1583, t159, t1592, t1594, t16, t1608, t162, t1620, t1627, t163, t1632, &
3668 : t1645, t1652, t166, t167, t1675, t1678, t168, t1685, t1687, t1688, t169, t1692, t1695, &
3669 : t17, t170, t1712, t1719, t1731, t1737, t1739, t174, t1747, t1753, t176
3670 : REAL(KIND=dp) :: t1762, t1765, t177, t1781, t1796, t18, t180, t1804, t181, t1812, t1834, &
3671 : t185, t186, t1860, t1878, t1886, t189, t19, t190, t192, t193, t1935, t194, t1945, t195, &
3672 : t197, t1979, t198, t1981, t1989, t199, t1999, t2, t200, t2003, t2007, t2013, t202, t2050, &
3673 : t206, t2060, t2064, t2068, t208, t209, t21, t210, t2107, t212, t213, t2140, t215, t2159, &
3674 : t216, t217, t2174, t218, t219, t22, t221, t222, t223, t224, t227, t228, t23, t231, t232, &
3675 : t234, t235, t236, t237, t238, t24, t242, t245, t246, t247, t248, t249, t25, t250, t251, &
3676 : t252, t258, t259, t260, t261, t262, t266, t268, t27, t274, t277
3677 : REAL(KIND=dp) :: t278, t279, t28, t280, t285, t287, t288, t29, t291, t292, t295, t296, t297, &
3678 : t3, t300, t301, t302, t304, t305, t308, t309, t31, t313, t316, t317, t318, t32, t320, &
3679 : t322, t325, t328, t329, t332, t335, t338, t339, t34, t341, t342, t344, t345, t35, t352, &
3680 : t359, t36, t361, t364, t365, t368, t369, t370, t373, t374, t375, t376, t377, t379, t38, &
3681 : t380, t381, t383, t384, t388, t39, t391, t395, t396, t397, t398, t399, t4, t400, t401, &
3682 : t403, t404, t405, t406, t408, t41, t416, t417, t418, t419, t42, t420, t422, t423, t424, &
3683 : t428, t429, t433, t435, t437, t438, t44, t441, t442, t443, t444
3684 : REAL(KIND=dp) :: t445, t451, t452, t453, t456, t457, t46, t461, t462, t463, t466, t470, &
3685 : t471, t478, t479, t48, t480, t483, t484, t485, t486, t49, t490, t493, t499, t5, t500, &
3686 : t501, t504, t505, t511, t512, t513, t516, t517, t521, t523, t526, t528, t531, t532, t533, &
3687 : t534, t537, t538, t539, t54, t542, t544, t545, t546, t548, t549, t55, t550, t554, t555, &
3688 : t56, t561, t564, t565, t567, t568, t570, t58, t584, t586, t589, t590, t592, t593, t595, &
3689 : t596, t599, t6, t60, t603, t604, t607, t608, t61, t610, t611, t612, t616, t617, t621, &
3690 : t623, t626, t627, t628, t629, t63, t635, t637, t638, t649, t65, t651
3691 : REAL(KIND=dp) :: t652, t656, t661, t664, t67, t670, t673, t677, t68, t681, t684, t687, t69, &
3692 : t690, t691, t695, t696, t698, t699, t7, t70, t704, t705, t706, t708, t709, t71, t712, &
3693 : t713, t714, t717, t718, t72, t721, t724, t725, t727, t73, t74, t743, t746, t748, t75, &
3694 : t752, t756, t759, t760, t762, t765, t767, t768, t769, t77, t772, t78, t781, t8, t80, &
3695 : t803, t804, t806, t81, t811, t813, t816, t82, t820, t83, t84, t843, t844, t849, t85, &
3696 : t855, t87, t871, t872, t875, t877, t878, t88, t892, t893, t899, t9, t90, t900, t91, t916, &
3697 : t917, t92, t920, t922, t93, t932, t933, t94, t95, t96, t964, t967, t968
3698 : REAL(KIND=dp) :: t969, t97, t973, t976, t99
3699 :
3700 7837418 : IF (order >= 0) THEN
3701 7837418 : t1 = ndrho**2
3702 7837418 : t2 = r2**2
3703 7837418 : t3 = 0.1e1_dp/t2
3704 7837418 : t4 = t1*t3
3705 7837418 : t5 = pi**2
3706 7837418 : t6 = r3*t5
3707 7837418 : t7 = t6*rho
3708 7837418 : t8 = t7**(0.1e1_dp/0.3e1_dp)
3709 7837418 : t9 = t8**2
3710 7837418 : t10 = 0.1e1_dp/t9
3711 7837418 : t11 = t4*t10
3712 7837418 : t12 = rho**2
3713 7837418 : t13 = 0.1e1_dp/t12
3714 7837418 : t14 = sscale**2
3715 7837418 : t15 = t13*t14
3716 7837418 : t16 = a1*t1
3717 7837418 : t17 = t16*t3
3718 7837418 : t18 = t10*t13
3719 7837418 : t19 = t18*t14
3720 7837418 : t21 = t1**2
3721 7837418 : t22 = a2*t21
3722 7837418 : t23 = t2**2
3723 7837418 : t24 = 0.1e1_dp/t23
3724 7837418 : t25 = t22*t24
3725 7837418 : t27 = 0.1e1_dp/t8/t7
3726 7837418 : t28 = t12**2
3727 7837418 : t29 = 0.1e1_dp/t28
3728 7837418 : t31 = t14**2
3729 7837418 : t32 = t27*t29*t31
3730 7837418 : t34 = t17*t19 + t25*t32
3731 7837418 : t35 = a3*t21
3732 7837418 : t36 = t35*t24
3733 7837418 : t38 = t21*ndrho
3734 7837418 : t39 = a4*t38
3735 7837418 : t41 = 0.1e1_dp/t23/r2
3736 7837418 : t42 = t39*t41
3737 7837418 : t44 = 0.1e1_dp/t9/t7
3738 7837418 : t46 = 0.1e1_dp/t28/rho
3739 7837418 : t48 = t31*sscale
3740 7837418 : t49 = t44*t46*t48
3741 7837418 : t54 = 0.1e1_dp/t23/t2
3742 7837418 : t55 = a5*t21*t1*t54
3743 7837418 : t56 = r3**2
3744 7837418 : t58 = t5**2
3745 7837418 : t60 = 0.1e1_dp/t56/t58
3746 7837418 : t61 = t28**2
3747 7837418 : t63 = t31*t14
3748 7837418 : t65 = t60/t61*t63
3749 7837418 : t67 = r1 + t36*t32 + t42*t49 + t55*t65
3750 7837418 : t68 = 0.1e1_dp/t67
3751 7837418 : t69 = t34*t68
3752 7837418 : t70 = t15*t69
3753 7837418 : t71 = t11*t70
3754 7837418 : t72 = omega**2
3755 7837418 : t73 = beta2*t72
3756 7837418 : t74 = t73*t10
3757 7837418 : t75 = t71 + t74
3758 7837418 : t77 = 0.1e1_dp/A
3759 7837418 : Q = f94*t75*t77
3760 7837418 : t78 = rho**(0.1e1_dp/0.3e1_dp)
3761 7837418 : t80 = t78*rho*f89
3762 7837418 : t81 = B*f12
3763 7837418 : t82 = t71 + DD
3764 7837418 : t83 = 0.1e1_dp/t82
3765 7837418 : t84 = t81*t83
3766 7837418 : t85 = F2*t34
3767 7837418 : t87 = F1 + t85*t68
3768 7837418 : t88 = t15*t87
3769 7837418 : t90 = t11*t88 + r1
3770 7837418 : t91 = f12*t90
3771 7837418 : t92 = t82**2
3772 7837418 : t93 = 0.1e1_dp/t92
3773 7837418 : t94 = C*t93
3774 7837418 : t95 = t91*t94
3775 7837418 : t96 = f34*pi
3776 7837418 : t97 = rootpi
3777 7837418 : t99 = r6*C
3778 7837418 : t102 = r4*B
3779 7837418 : t104 = r8*A
3780 7837418 : t105 = t92*t82
3781 7837418 : t108 = t97*(r15*E + t99*t90*t82 + t102*t92 + t104*t105)
3782 7837418 : t109 = 0.1e1_dp/r16
3783 7837418 : t110 = SQRT(t82)
3784 7837418 : t111 = t110*t105
3785 7837418 : t113 = t109/t111
3786 7837418 : t115 = SQRT(A)
3787 7837418 : t116 = f94*t34
3788 7837418 : t117 = t68*t1
3789 7837418 : t118 = t116*t117
3790 7837418 : t119 = t3*t10
3791 7837418 : t120 = t15*t77
3792 7837418 : t121 = t119*t120
3793 7837418 : t123 = EXP(t118*t121)
3794 7837418 : t124 = t115*t123
3795 7837418 : t125 = f32*ndrho
3796 7837418 : t126 = 0.1e1_dp/r2
3797 7837418 : t127 = t125*t126
3798 7837418 : t128 = 0.1e1_dp/t8
3799 7837418 : t129 = 0.1e1_dp/rho
3800 7837418 : t131 = t69*t77
3801 7837418 : t132 = SQRT(t131)
3802 7837418 : t133 = sscale*t132
3803 7837418 : t136 = erfc(t127*t128*t129*t133)
3804 7837418 : t140 = 0.1e1_dp/f1516
3805 7837418 : t141 = (t96 + t108*t113 - t96*t124*t136)*t140
3806 7837418 : t142 = 0.1e1_dp/t97
3807 7837418 : t144 = 0.1e1_dp/E
3808 7837418 : t145 = t142*t111*t144
3809 7837418 : t147 = -t141*t145 + r1
3810 7837418 : t148 = t147*E
3811 7837418 : t149 = 0.1e1_dp/t105
3812 7837418 : t150 = t148*t149
3813 7837418 : t151 = f158*E
3814 7837418 : t152 = t147*t83
3815 7837418 : t154 = t71 + DD + t72*t10
3816 7837418 : t155 = t154**2
3817 7837418 : t156 = t155**2
3818 7837418 : t157 = t156*t154
3819 7837418 : t158 = SQRT(t157)
3820 7837418 : t159 = 0.1e1_dp/t158
3821 7837418 : t162 = SQRT(t154)
3822 7837418 : t163 = 0.1e1_dp/t162
3823 7837418 : t166 = f68*C
3824 7837418 : t167 = t90*t83
3825 7837418 : t168 = t155*t154
3826 7837418 : t169 = SQRT(t168)
3827 7837418 : t170 = 0.1e1_dp/t169
3828 : t174 = (-t151*t152*t159 - t81*t83*t163 - t166*t167*t170) &
3829 7837418 : *omega
3830 7837418 : t176 = f52*E
3831 7837418 : t177 = t147*t93
3832 7837418 : t180 = f12*C
3833 7837418 : t181 = t90*t93
3834 7837418 : t185 = t72*omega
3835 7837418 : t186 = (-t176*t177*t159 - t180*t181*t170)*t185
3836 7837418 : t189 = 0.1e1_dp/r3/t5
3837 7837418 : t190 = t189*t129
3838 7837418 : t192 = t72**2
3839 7837418 : t193 = t192*omega
3840 7837418 : t194 = t159*t193
3841 7837418 : t195 = t194*t44
3842 7837418 : t197 = f12*A
3843 7837418 : t198 = exei(Q)
3844 7837418 : t199 = t71 + DD + t74
3845 7837418 : t200 = 0.1e1_dp/t199
3846 7837418 : t202 = LOG(t75*t200)
3847 : t206 = (t84 + t95 + t150 + t174*t128 + t186*t190 - t150*t195 &
3848 7837418 : + t197*(t198 + t202))*Clda
3849 7837418 : e_0 = e_0 + (-t80*t206)*sx
3850 : END IF
3851 7837418 : IF (order >= 1 .OR. order == -1) THEN
3852 4912607 : t208 = t44*t13
3853 4912607 : t209 = t4*t208
3854 4912607 : t210 = t14*t34
3855 4912607 : t212 = t68*r3*t5
3856 4912607 : t213 = t210*t212
3857 4912607 : t215 = 0.2e1_dp/0.3e1_dp*t209*t213
3858 4912607 : t216 = t12*rho
3859 4912607 : t217 = 0.1e1_dp/t216
3860 4912607 : t218 = t217*t14
3861 4912607 : t219 = t218*t69
3862 4912607 : t221 = 2._dp*t11*t219
3863 4912607 : t222 = t3*t44
3864 4912607 : t223 = t16*t222
3865 4912607 : t224 = t15*t6
3866 4912607 : t227 = t10*t217
3867 4912607 : t228 = t227*t14
3868 4912607 : t231 = t56*t58
3869 4912607 : t232 = t231*t12
3870 4912607 : t234 = 0.1e1_dp/t8/t232
3871 4912607 : t235 = t24*t234
3872 4912607 : t236 = t22*t235
3873 4912607 : t237 = t29*t31
3874 4912607 : t238 = t237*t6
3875 4912607 : t242 = t27*t46*t31
3876 : t245 = -0.2e1_dp/0.3e1_dp*t223*t224 - (2._dp*t17*t228) - 0.4e1_dp &
3877 4912607 : /0.3e1_dp*t236*t238 - (4._dp*t25*t242)
3878 4912607 : t246 = t245*t68
3879 4912607 : t247 = t15*t246
3880 4912607 : t248 = t11*t247
3881 4912607 : t249 = t4*t18
3882 4912607 : t250 = t67**2
3883 4912607 : t251 = 0.1e1_dp/t250
3884 4912607 : t252 = t35*t235
3885 4912607 : t258 = 0.1e1_dp/t9/t232
3886 4912607 : t259 = t41*t258
3887 4912607 : t260 = t39*t259
3888 4912607 : t261 = t46*t48
3889 4912607 : t262 = t261*t6
3890 4912607 : t266 = 0.1e1_dp/t28/t12
3891 4912607 : t268 = t44*t266*t48
3892 4912607 : t274 = t60/t61/rho*t63
3893 : t277 = -0.4e1_dp/0.3e1_dp*t252*t238 - (4._dp*t36*t242) - 0.5e1_dp &
3894 4912607 : /0.3e1_dp*t260*t262 - (5._dp*t42*t268) - (8._dp*t55*t274)
3895 4912607 : t278 = t251*t277
3896 4912607 : t279 = t210*t278
3897 4912607 : t280 = t249*t279
3898 : t285 = -t215 - t221 + t248 - t280 - 0.2e1_dp/0.3e1_dp*t73*t44*r3 &
3899 4912607 : *t5
3900 4912607 : dQrho = f94*t285*t77
3901 4912607 : t287 = ndrho*t3
3902 4912607 : t288 = t287*t10
3903 4912607 : t291 = a1*ndrho
3904 4912607 : t292 = t291*t3
3905 4912607 : t295 = t1*ndrho
3906 4912607 : t296 = a2*t295
3907 4912607 : t297 = t296*t24
3908 4912607 : t300 = 2._dp*t292*t19 + 4._dp*t297*t32
3909 4912607 : t301 = t300*t68
3910 4912607 : t302 = t15*t301
3911 4912607 : t304 = a3*t295
3912 4912607 : t305 = t304*t24
3913 4912607 : t308 = a4*t21
3914 4912607 : t309 = t308*t41
3915 4912607 : t313 = a5*t38*t54
3916 4912607 : t316 = 4._dp*t305*t32 + 5._dp*t309*t49 + 6._dp*t313*t65
3917 4912607 : t317 = t251*t316
3918 4912607 : t318 = t210*t317
3919 4912607 : t320 = 2._dp*t288*t70 + t11*t302 - t249*t318
3920 4912607 : dQndrho = f94*t320*t77
3921 4912607 : t322 = t78*f89
3922 4912607 : t325 = -t215 - t221 + t248 - t280
3923 4912607 : t328 = t14*t87
3924 4912607 : t329 = t328*t6
3925 4912607 : t332 = t218*t87
3926 4912607 : t335 = F2*t245
3927 4912607 : t338 = t335*t68 - t85*t278
3928 4912607 : t339 = t15*t338
3929 : t341 = -0.2e1_dp/0.3e1_dp*t209*t329 - (2._dp*t11*t332) + (t11 &
3930 4912607 : *t339)
3931 4912607 : t342 = f12*t341
3932 4912607 : t344 = C*t149
3933 4912607 : t345 = t344*t325
3934 4912607 : t352 = t82*t325
3935 : t359 = t97*(t99*t341*t82 + t99*t90*t325 + 2._dp*t102*t352 &
3936 4912607 : + 3._dp*t104*t92*t325)
3937 4912607 : t361 = t92**2
3938 4912607 : t364 = t109/t110/t361
3939 4912607 : t365 = t364*t325
3940 4912607 : t368 = t96*t115
3941 4912607 : t369 = f94*t245
3942 4912607 : t370 = t369*t117
3943 4912607 : t373 = t251*t1*t3
3944 4912607 : t374 = t116*t373
3945 4912607 : t375 = t14*t77
3946 4912607 : t376 = t375*t277
3947 4912607 : t377 = t18*t376
3948 4912607 : t379 = t117*t3
3949 4912607 : t380 = t116*t379
3950 4912607 : t381 = t208*t14
3951 4912607 : t383 = t77*r3*t5
3952 4912607 : t384 = t381*t383
3953 4912607 : t388 = t119*t218*t77
3954 : t391 = t370*t121 - t374*t377 - 0.2e1_dp/0.3e1_dp*t380*t384 - (2._dp &
3955 4912607 : *t118*t388)
3956 4912607 : t395 = rootpi
3957 4912607 : t396 = 0.1e1_dp/t395
3958 4912607 : t397 = t123*t396
3959 4912607 : t398 = f32**2
3960 4912607 : t399 = t398*t1
3961 4912607 : t400 = t399*t119
3962 4912607 : t401 = t15*t131
3963 4912607 : t403 = EXP(-t400*t401)
3964 4912607 : t404 = t126*t27
3965 4912607 : t405 = t125*t404
3966 4912607 : t406 = t129*sscale
3967 4912607 : t408 = t132*r3*t5
3968 4912607 : t416 = t125*t126*t128
3969 4912607 : t417 = 0.1e1_dp/t132
3970 4912607 : t418 = t246*t77
3971 4912607 : t419 = t34*t251
3972 4912607 : t420 = t77*t277
3973 4912607 : t422 = t418 - t419*t420
3974 4912607 : t423 = t417*t422
3975 4912607 : t424 = t406*t423
3976 : t428 = t403*(-t405*t406*t408/0.3e1_dp - t127*t128*t13*t133 &
3977 4912607 : + t416*t424/0.2e1_dp)
3978 4912607 : t429 = t397*t428
3979 : t433 = (t359*t113 - 0.7e1_dp/0.2e1_dp*t108*t365 - (t368*t391 &
3980 4912607 : *t123*t136) + (2._dp*t368*t429))*t140
3981 4912607 : t435 = t141*t142
3982 4912607 : t437 = t110*t92*t144
3983 4912607 : t438 = t437*t325
3984 4912607 : t441 = -t433*t145 - 0.7e1_dp/0.2e1_dp*t435*t438
3985 4912607 : t442 = t441*E
3986 4912607 : t443 = t442*t149
3987 4912607 : t444 = 0.1e1_dp/t361
3988 4912607 : t445 = t444*t325
3989 4912607 : t451 = t151*t147
3990 4912607 : t452 = t93*t159
3991 4912607 : t453 = t452*t325
3992 4912607 : t456 = 0.1e1_dp/t158/t157
3993 4912607 : t457 = t83*t456
3994 4912607 : t461 = -t215 - t221 + t248 - t280 - 0.2e1_dp/0.3e1_dp*t72*t44*t6
3995 4912607 : t462 = t156*t461
3996 4912607 : t463 = t457*t462
3997 4912607 : t466 = t93*t163
3998 4912607 : t470 = 0.1e1_dp/t162/t154
3999 4912607 : t471 = t83*t470
4000 4912607 : t478 = t166*t90
4001 4912607 : t479 = t93*t170
4002 4912607 : t480 = t479*t325
4003 4912607 : t483 = 0.1e1_dp/t169/t168
4004 4912607 : t484 = t83*t483
4005 4912607 : t485 = t155*t461
4006 4912607 : t486 = t484*t485
4007 : t490 = (-t151*t441*t83*t159 + t451*t453 + 0.5e1_dp/0.2e1_dp*t451 &
4008 : *t463 + t81*t466*t325 + t81*t471*t461/0.2e1_dp - t166 &
4009 : *t341*t83*t170 + t478*t480 + 0.3e1_dp/0.2e1_dp*t478*t486)* &
4010 4912607 : omega
4011 4912607 : t493 = t27*r3*t5
4012 4912607 : t499 = t176*t147
4013 4912607 : t500 = t149*t159
4014 4912607 : t501 = t500*t325
4015 4912607 : t504 = t93*t456
4016 4912607 : t505 = t504*t462
4017 4912607 : t511 = t180*t90
4018 4912607 : t512 = t149*t170
4019 4912607 : t513 = t512*t325
4020 4912607 : t516 = t93*t483
4021 4912607 : t517 = t516*t485
4022 : t521 = (-t176*t441*t93*t159 + (2._dp*t499*t501) + 0.5e1_dp/ &
4023 : 0.2e1_dp*(t499)*(t505) - t180*t341*t93*t170 + (2._dp &
4024 4912607 : *t511*t513) + 0.3e1_dp/0.2e1_dp*(t511)*(t517))*t185
4025 4912607 : t523 = t189*t13
4026 4912607 : t526 = t148*t444
4027 4912607 : t528 = t194*t44*t325
4028 4912607 : t531 = t149*t456
4029 4912607 : t532 = t148*t531
4030 4912607 : t533 = t193*t44
4031 4912607 : t534 = t533*t462
4032 4912607 : t537 = t148*t500
4033 4912607 : t538 = t193*t258
4034 4912607 : t539 = t538*t6
4035 4912607 : t542 = dexeirho(Q, dQrho)
4036 4912607 : t544 = t199**2
4037 4912607 : t545 = 0.1e1_dp/t544
4038 4912607 : t546 = t75*t545
4039 4912607 : t548 = t285*t200 - t546*t285
4040 4912607 : t549 = 0.1e1_dp/t75
4041 4912607 : t550 = t548*t549
4042 : t554 = -t81*t93*t325 + t342*t94 - (2._dp*t91*t345) + t443 &
4043 : - (3._dp*t148*t445) + t490*t128 - t174*t493/0.3e1_dp + t521 &
4044 : *t190 - t186*t523 - t443*t195 + (3._dp*t526*t528) + 0.5e1_dp &
4045 : /0.2e1_dp*t532*t534 + 0.5e1_dp/0.3e1_dp*t537*t539 + t197*(t542 &
4046 4912607 : + t550*t199)
4047 4912607 : t555 = t554*Clda
4048 4912607 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t322*t206 - t80*t555)*sx
4049 4912607 : t561 = F2*t300
4050 4912607 : t564 = t561*t68 - t85*t317
4051 4912607 : t565 = t15*t564
4052 4912607 : t567 = 2._dp*t288*t88 + t11*t565
4053 4912607 : t568 = f12*t567
4054 4912607 : t570 = t344*t320
4055 : t584 = t97*(t99*t567*t82 + t99*t90*t320 + 2._dp*t102*t82 &
4056 4912607 : *t320 + 3._dp*t104*t92*t320)
4057 4912607 : t586 = t364*t320
4058 4912607 : t589 = f94*t300
4059 4912607 : t590 = t589*t117
4060 4912607 : t592 = t375*t316
4061 4912607 : t593 = t18*t592
4062 4912607 : t595 = t68*ndrho
4063 4912607 : t596 = t116*t595
4064 4912607 : t599 = t590*t121 - t374*t593 + 2._dp*t596*t121
4065 4912607 : t603 = f32*t126
4066 4912607 : t604 = t603*t128
4067 4912607 : t607 = t301*t77
4068 4912607 : t608 = t77*t316
4069 4912607 : t610 = t607 - t419*t608
4070 4912607 : t611 = t417*t610
4071 4912607 : t612 = t406*t611
4072 4912607 : t616 = t403*(t604*t406*t132 + t416*t612/0.2e1_dp)
4073 4912607 : t617 = t397*t616
4074 : t621 = (t584*t113 - 0.7e1_dp/0.2e1_dp*t108*t586 - (t368*t599 &
4075 4912607 : *t123*t136) + (2._dp*t368*t617))*t140
4076 4912607 : t623 = t437*t320
4077 4912607 : t626 = -t621*t145 - 0.7e1_dp/0.2e1_dp*t435*t623
4078 4912607 : t627 = t626*E
4079 4912607 : t628 = t627*t149
4080 4912607 : t629 = t444*t320
4081 4912607 : t635 = t452*t320
4082 4912607 : t637 = t156*t320
4083 4912607 : t638 = t457*t637
4084 4912607 : t649 = t479*t320
4085 4912607 : t651 = t155*t320
4086 4912607 : t652 = t484*t651
4087 : t656 = (-t151*t626*t83*t159 + t451*t635 + 0.5e1_dp/0.2e1_dp*t451 &
4088 : *t638 + t81*t466*t320 + t81*t471*t320/0.2e1_dp - t166 &
4089 : *t567*t83*t170 + t478*t649 + 0.3e1_dp/0.2e1_dp*t478*t652)* &
4090 4912607 : omega
4091 4912607 : t661 = t500*t320
4092 4912607 : t664 = t504*t637
4093 4912607 : t670 = t512*t320
4094 4912607 : t673 = t516*t651
4095 : t677 = (-t176*t626*t93*t159 + (2._dp*t499*t661) + 0.5e1_dp/ &
4096 : 0.2e1_dp*(t499)*(t664) - t180*t567*t93*t170 + (2._dp &
4097 4912607 : *t511*t670) + 0.3e1_dp/0.2e1_dp*(t511)*(t673))*t185
4098 4912607 : t681 = t194*t44*t320
4099 4912607 : t684 = t533*t637
4100 4912607 : t687 = dexeindrho(Q, dQndrho)
4101 4912607 : t690 = t320*t200 - t546*t320
4102 4912607 : t691 = t690*t549
4103 : t695 = -t81*t93*t320 + t568*t94 - (2._dp*t91*t570) + t628 &
4104 : - (3._dp*t148*t629) + t656*t128 + t677*t190 - t628*t195 &
4105 : + (3._dp*t526*t681) + 0.5e1_dp/0.2e1_dp*t532*t684 + t197*(t687 &
4106 4912607 : + t691*t199)
4107 4912607 : t696 = t695*Clda
4108 4912607 : e_ndrho = e_ndrho + (-t80*t696)*sx
4109 : END IF
4110 7837418 : IF (order >= 2 .OR. order == -2) THEN
4111 0 : t698 = t258*t13
4112 0 : t699 = t4*t698
4113 0 : t704 = 0.10e2_dp/0.9e1_dp*t699*t210*t68*t56*t58
4114 0 : t705 = t44*t217
4115 0 : t706 = t4*t705
4116 0 : t708 = 0.8e1_dp/0.3e1_dp*t706*t213
4117 0 : t709 = t14*t245
4118 0 : t712 = 0.4e1_dp/0.3e1_dp*t209*t709*t212
4119 0 : t713 = t4*t381
4120 0 : t714 = t6*t277
4121 0 : t717 = 0.4e1_dp/0.3e1_dp*t713*t419*t714
4122 0 : t718 = t29*t14
4123 0 : t721 = 6._dp*t11*t718*t69
4124 0 : t724 = 4._dp*t11*t218*t246
4125 0 : t725 = t4*t227
4126 0 : t727 = 4._dp*t725*t279
4127 0 : t743 = t56*r3*t58*t5*t216
4128 0 : t746 = t24/t8/t743
4129 0 : t748 = t237*t231
4130 0 : t752 = t46*t31*t6
4131 0 : t756 = t27*t266*t31
4132 : t759 = 0.10e2_dp/0.9e1_dp*t16*t3*t258*t15*t231 + 0.8e1_dp/0.3e1_dp &
4133 : *t223*t218*t6 + (6._dp*t17*t10*t29*t14) + 0.28e2_dp/ &
4134 : 0.9e1_dp*t22*t746*t748 + 0.32e2_dp/0.3e1_dp*t236*t752 + (20._dp &
4135 0 : *t25*t756)
4136 0 : t760 = t759*t68
4137 0 : t762 = t11*t15*t760
4138 0 : t765 = 2._dp*t249*t709*t278
4139 0 : t767 = 0.1e1_dp/t250/t67
4140 0 : t768 = t277**2
4141 0 : t769 = t767*t768
4142 0 : t772 = 2._dp*t249*t210*t769
4143 0 : t781 = 0.1e1_dp/t9/t743
4144 : t803 = 0.28e2_dp/0.9e1_dp*t35*t746*t748 + 0.32e2_dp/0.3e1_dp*t252* &
4145 : t752 + (20._dp*t36*t756) + 0.40e2_dp/0.9e1_dp*t39*t41*t781 &
4146 : *t261*t231 + 0.50e2_dp/0.3e1_dp*t260*t266*t48*t6 + 0.30e2_dp* &
4147 : t42*t44/t28/t216*t48 + (72._dp*t55*t60/t61/t12* &
4148 0 : t63)
4149 0 : t804 = t251*t803
4150 0 : t806 = t249*t210*t804
4151 : t811 = t704 + t708 - t712 + t717 + t721 - t724 + t727 + t762 - t765 &
4152 0 : + t772 - t806 + 0.10e2_dp/0.9e1_dp*t73*t258*t56*t58
4153 0 : d2Qrhorho = f94*t811*t77
4154 0 : t813 = t287*t208
4155 0 : t816 = t14*t300
4156 0 : t820 = t6*t316
4157 : t843 = -0.4e1_dp/0.3e1_dp*t291*t222*t224 - (4._dp*t292*t228) &
4158 0 : - 0.16e2_dp/0.3e1_dp*t296*t235*t238 - (16._dp*t297*t242)
4159 0 : t844 = t843*t68
4160 0 : t849 = t287*t18
4161 0 : t855 = t767*t277*t316
4162 : t871 = -0.16e2_dp/0.3e1_dp*t304*t235*t238 - (16._dp*t305*t242) &
4163 : - 0.25e2_dp/0.3e1_dp*t308*t259*t262 - (25._dp*t309*t268) - &
4164 0 : (48._dp*t313*t274)
4165 0 : t872 = t251*t871
4166 : t875 = -0.4e1_dp/0.3e1_dp*t813*t213 - 0.2e1_dp/0.3e1_dp*t209*t816* &
4167 : t212 + 0.2e1_dp/0.3e1_dp*t713*t419*t820 - (4._dp*t288*t219) &
4168 : - (2._dp*t11*t218*t301) + (2._dp*t725*t318) + (2._dp* &
4169 : t288*t247) + (t11*t15*t844) - t249*t709*t317 - (2._dp &
4170 : *t849*t279) - t249*t816*t278 + 0.2e1_dp*t249*t210*t855 &
4171 0 : - t249*t210*t872
4172 0 : d2Qrhondrho = f94*t875*t77
4173 0 : t877 = t119*t13
4174 0 : t878 = t210*t68
4175 0 : t892 = 2._dp*a1*t3*t19 + 12._dp*a2*t1*t24*t32
4176 0 : t893 = t892*t68
4177 0 : t899 = t316**2
4178 0 : t900 = t767*t899
4179 : t916 = 12._dp*a3*t1*t24*t32 + 20._dp*a4*t295*t41*t49 + 30._dp* &
4180 0 : a5*t21*t54*t65
4181 0 : t917 = t251*t916
4182 : t920 = 2._dp*t877*t878 + 4._dp*t288*t302 - 4._dp*t849*t318 + t11* &
4183 : t15*t893 - 2._dp*t249*t816*t317 + 2._dp*t249*t210*t900 - t249 &
4184 0 : *t210*t917
4185 0 : d2Qndrhondrho = f94*t920*t77
4186 0 : t922 = t78**2
4187 : t932 = t704 + t708 - t712 + t717 + t721 - t724 + t727 + t762 - t765 &
4188 0 : + t772 - t806 + 0.10e2_dp/0.9e1_dp*t72*t258*t231
4189 0 : t933 = t156*t932
4190 : t964 = 0.10e2_dp/0.9e1_dp*t699*t328*t231 + 0.8e1_dp/0.3e1_dp*t706* &
4191 : t329 - 0.4e1_dp/0.3e1_dp*t209*t14*t338*t6 + (6._dp*t11*t718 &
4192 : *t87) - 0.4e1_dp*(t11)*t218*t338 + (t11*t15*(F2 &
4193 0 : *t759*t68 - 2._dp*t335*t278 + 2._dp*t85*t769 - t85*t804))
4194 0 : t967 = t361*t82
4195 0 : t968 = 0.1e1_dp/t967
4196 0 : t969 = t325**2
4197 0 : t973 = t442*t444
4198 : t976 = t704 + t708 - t712 + t717 + t721 - t724 + t727 + t762 - t765 &
4199 0 : + t772 - t806
4200 0 : t1004 = 0.1e1_dp/t110/t967
4201 0 : t1005 = t109*t1004
4202 0 : t1015 = t369*t373
4203 0 : t1025 = t116*t767*t1*t3
4204 0 : t1032 = t116*t251*t4*t44
4205 : t1056 = f94*t759*t117*t121 - (2._dp*t1015*t377) - 0.4e1_dp/ &
4206 : 0.3e1_dp*t369*t379*t384 - (4._dp*t370*t388) + (2._dp*t1025 &
4207 : *t18*t375*t768) + 0.4e1_dp/0.3e1_dp*t1032*t120*t714 + (4._dp &
4208 : *t374*t227*t376) - (t374*t18*t375*t803) + 0.10e2_dp &
4209 : /0.9e1_dp*t380*t698*t14*t77*t56*t58 + 0.8e1_dp/0.3e1_dp* &
4210 0 : t380*t705*t14*t383 + 0.6e1_dp*t118*t119*t718*t77
4211 0 : t1060 = t391**2
4212 0 : t1065 = t96*t115*t391
4213 0 : t1068 = t96*t124
4214 0 : t1079 = t399*t877
4215 0 : t1080 = t251*t77
4216 0 : t1096 = t13*sscale
4217 0 : t1101 = t125*t404*t129
4218 0 : t1102 = sscale*t417
4219 0 : t1114 = 0.1e1_dp/t132/t131
4220 0 : t1115 = t422**2
4221 0 : t1121 = t245*t251
4222 0 : t1124 = t34*t767
4223 0 : t1143 = t433*t142
4224 0 : t1147 = t110*t82*t144
4225 : t1154 = -((t97*(t99*t964*t82 + 2._dp*t99*t341*t325 + t99 &
4226 : *t90*t976 + 2._dp*t102*t969 + 2._dp*t102*t82*t976 + 6._dp*t104 &
4227 : *t82*t969 + 3._dp*t104*t92*t976)*t113) - (7._dp*t359* &
4228 : t365) + 0.63e2_dp/0.4e1_dp*(t108)*(t1005)*(t969) - 0.7e1_dp &
4229 : /0.2e1_dp*(t108)*(t364)*(t976) - t368*t1056 &
4230 : *t123*t136 - t368*t1060*t123*t136 + (4._dp*t1065*t429) &
4231 : + 0.2e1_dp*t1068*t396*(0.2e1_dp/0.3e1_dp*t399*t222*t13*t878 &
4232 : *t383 + (2._dp*t400*t218*t131) - (t400*t15*t418) &
4233 : + t1079*t210*t1080*t277)*t428 + 0.2e1_dp*t368*t397*t403 &
4234 : *(0.4e1_dp/0.9e1_dp*t125*t126*t234*t406*t132*t56*t58 &
4235 : + 0.2e1_dp/0.3e1_dp*t405*t1096*t408 - t1101*t1102*t6*t422 &
4236 : /0.3e1_dp + (2._dp*t127*t128*t217*t133) - t416*t1096*t423 &
4237 : - t416*t406*t1114*t1115/0.4e1_dp + t416*t406*t417*(t760 &
4238 : *t77 - 2._dp*t1121*t420 + 2._dp*t1124*t77*t768 - t419* &
4239 : t77*t803)/0.2e1_dp))*t140*t145 - (7._dp*t1143*t438) - 0.35e2_dp &
4240 : /0.4e1_dp*(t435)*(t1147)*(t969) - 0.7e1_dp/0.2e1_dp &
4241 0 : *(t435)*(t437)*(t976)
4242 0 : t1156 = t1154*E*t149
4243 0 : t1162 = t442*t531
4244 0 : t1169 = t148*t444*t456
4245 0 : t1170 = t325*t156
4246 0 : t1178 = t444*t159
4247 0 : t1179 = t148*t1178
4248 : t1189 = 0.5e1_dp/0.2e1_dp*t532*t533*t933 - (6._dp*t442*t445) &
4249 : + f12*t964*t94 + (12._dp*t148*t968*t969) + (6._dp*t973 &
4250 : *t528) - (3._dp*t148*t444*t976) + t1156 - (t81*t93* &
4251 : t976) + (2._dp*t81*t149*t969) + (5._dp*t1162*t534) + 0.10e2_dp &
4252 : /0.3e1_dp*(t442)*(t500)*(t539) - 0.15e2_dp*t1169 &
4253 : *t533*t1170*t461 - (2._dp*t91*t344*t976) - (10._dp* &
4254 : t1179*t538*t325*r3*t5) + 0.4e1_dp/0.9e1_dp*t174*t234*t56 &
4255 0 : *t58
4256 0 : t1193 = t176*t441
4257 0 : t1202 = t176*t147*t149
4258 0 : t1203 = t456*t325
4259 0 : t1204 = t1203*t462
4260 0 : t1210 = t156**2
4261 0 : t1213 = 0.1e1_dp/t158/t1210/t155
4262 0 : t1214 = t93*t1213
4263 0 : t1215 = t461**2
4264 0 : t1216 = t1210*t1215
4265 0 : t1220 = t168*t1215
4266 0 : t1230 = t180*t341
4267 0 : t1235 = t444*t170
4268 0 : t1240 = t180*t90*t149
4269 0 : t1241 = t483*t325
4270 0 : t1242 = t1241*t485
4271 0 : t1250 = 0.1e1_dp/t169/t156/t155
4272 0 : t1251 = t93*t1250
4273 0 : t1252 = t156*t1215
4274 0 : t1256 = t154*t1215
4275 0 : t1260 = t155*t932
4276 : t1264 = -t176*t1154*t93*t159 + (4._dp*t1193*t501) + (5._dp &
4277 : *t1193*t505) - (6._dp*t499*t1178*t969) - (10._dp*t1202 &
4278 : *t1204) + (2._dp*t499*t500*t976) - 0.75e2_dp/0.4e1_dp*(t499) &
4279 : *(t1214)*(t1216) + (10._dp*t499*t504*t1220) &
4280 : + 0.5e1_dp/0.2e1_dp*(t499)*(t504)*(t933) - t180*t964 &
4281 : *t93*t170 + (4._dp*t1230*t513) + (3._dp*t1230*t517) &
4282 : - (6._dp*t511*t1235*t969) - (6._dp*t1240*t1242) + (2._dp &
4283 : *t511*t512*t976) - 0.27e2_dp/0.4e1_dp*(t511)*(t1251) &
4284 : *(t1252) + (3._dp*t511*t516*t1256) + 0.3e1_dp/0.2e1_dp* &
4285 0 : (t511)*(t516)*(t1260)
4286 0 : t1273 = t148*t149*t1213
4287 0 : t1288 = t148*t531*t193
4288 0 : t1295 = t148*t968
4289 0 : t1300 = t83*t1213
4290 0 : t1304 = t149*t163
4291 0 : t1308 = t81*t93
4292 0 : t1309 = t470*t325
4293 0 : t1315 = 0.1e1_dp/t162/t155
4294 0 : t1316 = t83*t1315
4295 0 : t1326 = t166*t341
4296 0 : t1331 = t166*t181
4297 : t1337 = -0.75e2_dp/0.4e1_dp*t451*t1300*t1216 - (2._dp*t81*t1304 &
4298 : *t969) - t1308*t1309*t461 + (t81*t466*t976) - 0.3e1_dp &
4299 : /0.4e1_dp*(t81)*(t1316)*(t1215) + (t81*t471 &
4300 : *t932)/0.2e1_dp - t166*t964*t83*t170 + (2._dp*t1326*t480) &
4301 : + (3._dp*t1326*t486) - (3._dp*t1331*t1242) - (2._dp* &
4302 0 : t478*t512*t969)
4303 0 : t1346 = t83*t1250
4304 0 : t1350 = t151*t441
4305 0 : t1363 = t151*t177
4306 : t1372 = (t478*t479*t976) + (3._dp*t478*t484*t1256) + &
4307 : 0.3e1_dp/0.2e1_dp*(t478)*(t484)*(t1260) - 0.27e2_dp/0.4e1_dp &
4308 : *(t478)*(t1346)*(t1252) + (2._dp*t1350*t453) &
4309 : - t151*t1154*t83*t159 + (5._dp*t1350*t463) - (2._dp &
4310 : *t451*t500*t969) + (t451*t452*t976) - (5._dp*t1363 &
4311 : *t1204) + (10._dp*t451*t457*t1220) + 0.5e1_dp/0.2e1_dp*(t451) &
4312 0 : *(t457)*(t933)
4313 0 : t1382 = C*t444
4314 0 : t1386 = d2exeirhorho(Q, dQrho, d2Qrhorho)
4315 0 : t1388 = t285**2
4316 0 : t1393 = t75/t544/t199
4317 0 : t1400 = t75**2
4318 0 : t1401 = 0.1e1_dp/t1400
4319 0 : t1402 = t548*t1401
4320 : t1408 = t1264*t185*t190 + (10._dp*t532*t533*t1220) - (2._dp &
4321 : *t521*t523) - 0.75e2_dp/0.4e1_dp*(t1273)*(t533)*(t1216) &
4322 : + (3._dp*t526*t194*t44*t976) - t1156*t195 - 0.2e1_dp &
4323 : /0.3e1_dp*t490*t493 + (2._dp*t186*t189*t217) - 0.25e2_dp &
4324 : /0.3e1_dp*t1288*t258*t156*t461*r3*t5 - (12._dp*t1295* &
4325 : t194*t44*t969) + (t1337 + t1372)*omega*t128 - 0.40e2_dp/0.9e1_dp &
4326 : *t537*t193*t781*t231 - (4._dp*t342*t345) + (6._dp* &
4327 : t91*t1382*t969) + (t197*(t1386 + (t811*t200 - 2._dp*t1388 &
4328 : *t545 + 2._dp*t1393*t1388 - t546*t811)*t549*t199 - t1402 &
4329 0 : *t199*t285 + t550*t285))
4330 : e_rho_rho = e_rho_rho + (-0.4e1_dp/0.9e1_dp/t922*f89*t206 - 0.8e1_dp/0.3e1_dp*t322*t555 &
4331 0 : - t80*(t1189 + t1408)*Clda)*sx
4332 : t1437 = -0.4e1_dp/0.3e1_dp*t813*t329 - 0.2e1_dp/0.3e1_dp*t209*t14* &
4333 : t564*t6 - (4._dp*t288*t332) - 0.2e1_dp*t11*t218*t564 + (2._dp &
4334 : *t288*t339) + t11*t15*(F2*t843*t68 - t335*t317 &
4335 0 : - t561*t278 + 2._dp*t85*t855 - t85*t872)
4336 0 : t1446 = t320*t325
4337 0 : t1480 = t589*t373
4338 0 : t1482 = t420*t316
4339 0 : t1488 = t116*t251*ndrho*t3
4340 : t1511 = (f94*t843*t117*t121) - t1015*t593 + (2._dp*t369 &
4341 : *t595*t121) - (t1480*t377) + (2._dp*t1025*t19*t1482) &
4342 : - (2._dp*t1488*t377) - (t374*t18*t375*t871) - 0.2e1_dp &
4343 : /0.3e1_dp*t589*t379*t384 + 0.2e1_dp/0.3e1_dp*t1032*t120* &
4344 : t820 - 0.4e1_dp/0.3e1_dp*t116*(t595)*t3*t384 - (2._dp*t590 &
4345 0 : *t388) + (2._dp*t374*t227*t592) - (4._dp*t596*t388)
4346 0 : t1522 = t96*t115*t599
4347 : t1535 = t396*(-2._dp*t398*ndrho*t119*t401 - t400*t15*t607 &
4348 0 : + t1079*t210*t1080*t316)
4349 0 : t1562 = t300*t251
4350 : t1578 = (t97*(t99*t1437*t82 + t99*t341*t320 + t99*t567 &
4351 : *t325 + t99*t90*t875 + 2._dp*t102*t1446 + 2._dp*t102*t82 &
4352 : *t875 + 6._dp*t104*t352*t320 + 3._dp*t104*t92*t875)*t113) - &
4353 : 0.7e1_dp/0.2e1_dp*t359*t586 - 0.7e1_dp/0.2e1_dp*t584*t365 + 0.63e2_dp &
4354 : /0.4e1_dp*(t108)*(t109)*(t1004)*(t325)*(t320) &
4355 : - 0.7e1_dp/0.2e1_dp*(t108)*(t364)*(t875) - &
4356 : t368*t1511*t123*t136 - t368*t391*t599*t123*t136 + (2._dp &
4357 : *t1065*t617) + (2._dp*t1522*t429) + (2._dp*t1068* &
4358 : t1535*t428) + 0.2e1_dp*t368*t397*t403*(-t603*t27*t129* &
4359 : t133*t6/0.3e1_dp - t1101*t1102*t6*t610/0.6e1_dp - t604*t1096 &
4360 : *t132 - t416*t1096*t611/0.2e1_dp + t604*t424/0.2e1_dp - t416 &
4361 : *t406*t1114*t422*t610/0.4e1_dp + t416*t406*t417*(t844 &
4362 : *t77 - t1121*t608 - t1562*t420 + 2._dp*t1124*t1482 - &
4363 0 : t419*t77*t871)/0.2e1_dp)
4364 0 : t1583 = t621*t142
4365 : t1592 = -t1578*t140*t145 - 0.7e1_dp/0.2e1_dp*t1143*t623 - 0.7e1_dp &
4366 : /0.2e1_dp*t1583*t438 - 0.35e2_dp/0.4e1_dp*t435*t1147*t1446 - &
4367 0 : 0.7e1_dp/0.2e1_dp*t435*t437*t875
4368 0 : t1594 = t1592*E*t149
4369 0 : t1608 = d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
4370 0 : t1620 = t199*t320
4371 0 : t1627 = t627*t444
4372 0 : t1632 = t156*t875
4373 0 : t1645 = t627*t531
4374 : t1652 = -t1594*t195 - t656*t493/0.3e1_dp - (3._dp*t442*t629) &
4375 : - 0.25e2_dp/0.6e1_dp*t1288*t258*r3*t5*t156*t320 - (3._dp &
4376 : *t627*t445) + t197*(t1608 + (t875*t200 - 0.2e1_dp*t285*t545 &
4377 : *t320 + 0.2e1_dp*t1393*t285*t320 - t546*t875)*t549*t199 &
4378 : - t1402*t1620 + t550*t320) + 0.5e1_dp/0.2e1_dp*t1162*t684 + &
4379 : (3._dp*t1627*t528) + (3._dp*t973*t681) + t1594 + 0.5e1_dp/0.2e1_dp &
4380 : *t532*t533*t1632 - t677*t523 + 0.5e1_dp/0.3e1_dp*(t627) &
4381 : *(t500)*(t539) - 0.12e2_dp*t148*t968*t159*t533 &
4382 : *t1446 + 0.5e1_dp/0.2e1_dp*t1645*t534 + 0.2e1_dp*t81*t149*t325 &
4383 0 : *t320
4384 0 : t1675 = t1241*t651
4385 0 : t1678 = t151*t626
4386 0 : t1685 = t151*t152
4387 0 : t1687 = t461*t320
4388 0 : t1688 = t1213*t1210*t1687
4389 0 : t1692 = t483*t155*t1687
4390 0 : t1695 = t1203*t637
4391 0 : t1712 = t155*t875
4392 : t1719 = 0.3e1_dp/0.2e1_dp*t1326*t652 - 0.3e1_dp/0.2e1_dp*t1331*t1675 &
4393 : + t1678*t453 - (2._dp*t451*t500*t1446) + (t451*t452 &
4394 : *t875) - 0.75e2_dp/0.4e1_dp*t1685*t1688 - 0.3e1_dp/0.2e1_dp*t1331 &
4395 : *t1692 - 0.5e1_dp/0.2e1_dp*t1363*t1695 + t1350*t635 - 0.3e1_dp/ &
4396 : 0.4e1_dp*t84*t1315*t461*t320 + 0.5e1_dp/0.2e1_dp*t1678*t463 - &
4397 : t1308*t470*t461*t320/0.2e1_dp - t1308*t1309*t320/0.2e1_dp &
4398 0 : + 0.3e1_dp/0.2e1_dp*t478*t484*t1712 - 0.2e1_dp*t478*t512*(t1446)
4399 0 : t1731 = t166*t567
4400 0 : t1737 = t166*t167
4401 0 : t1739 = t483*t154*t1687
4402 0 : t1747 = t1250*t156*t1687
4403 0 : t1753 = t456*t156*t1687
4404 0 : t1762 = t456*t168*t1687
4405 : t1765 = (t478*t479*t875) - t166*t1437*t83*t170 + t1326 &
4406 : *t649 - (2._dp*t81*t149*t163*t325*t320) + 0.3e1_dp/0.2e1_dp &
4407 : *t1731*t486 + 0.5e1_dp/0.2e1_dp*t451*t457*t1632 + (3._dp* &
4408 : t1737*t1739) - t151*t1592*t83*t159 + t1731*t480 - 0.27e2_dp &
4409 : /0.4e1_dp*(t1737)*(t1747) + (t81*t466*t875) - &
4410 : 0.5e1_dp/0.2e1_dp*t1363*t1753 + 0.5e1_dp/0.2e1_dp*t1350*t638 + (t81 &
4411 0 : *t471*t875)/0.2e1_dp + (10._dp*t1685*t1762)
4412 0 : t1781 = t176*t626
4413 0 : t1796 = t176*t177
4414 : t1804 = -t176*t1592*t93*t159 + (2._dp*t1193*t661) + 0.5e1_dp &
4415 : /0.2e1_dp*(t1193)*(t664) + (2._dp*t1781*t501) - (6._dp &
4416 : *t499*t1178*t1446) - (5._dp*t1202*t1695) + (2._dp*t499 &
4417 : *t500*t875) + 0.5e1_dp/0.2e1_dp*(t1781)*(t505) - (5._dp &
4418 : *t1202*t1753) - 0.75e2_dp/0.4e1_dp*t1796*t1688 + 0.10e2_dp* &
4419 0 : t1796*t1762 + 0.5e1_dp/0.2e1_dp*(t499)*(t504)*(t1632)
4420 0 : t1812 = t180*t567
4421 : t1834 = -t180*t1437*t93*t170 + (2._dp*t1230*t670) + 0.3e1_dp &
4422 : /0.2e1_dp*(t1230)*(t673) + (2._dp*t1812*t513) - (6._dp &
4423 : *t511*t1235*t1446) - (3._dp*t1240*t1675) + (2._dp*t511 &
4424 : *t512*t875) + 0.3e1_dp/0.2e1_dp*(t1812)*(t517) - (3._dp &
4425 : *t1240*t1692) - 0.27e2_dp/0.4e1_dp*t95*t1747 + 0.3e1_dp*t95 &
4426 0 : *t1739 + 0.3e1_dp/0.2e1_dp*(t511)*(t516)*(t1712)
4427 : t1860 = (6._dp*t511*t445*t320) + (3._dp*t526*t194*t44* &
4428 : t875) - (t81*t93*t875) - (3._dp*t148*t444*t875) - (2._dp &
4429 : *t568*t345) + f12*t1437*t94 - (5._dp*t1179*t538* &
4430 : t6*t320) + (t1719 + t1765)*omega*t128 - 0.75e2_dp/0.4e1_dp*(t1273) &
4431 : *(t533)*(t1210)*(t461)*(t320) + (t1804 &
4432 : + t1834)*t185*t190 - 0.15e2_dp/0.2e1_dp*(t1169)*(t533) &
4433 : *(t462)*(t320) + (12._dp*t148*t968*t325* &
4434 : t320) - (2._dp*t342*t570) - 0.15e2_dp/0.2e1_dp*(t1169)*(t533) &
4435 : *(t1170)*(t320) + (10._dp*t532*t533*t168 &
4436 0 : *t461*t320) - (2._dp*t91*t344*t875)
4437 0 : e_ndrho_rho = e_ndrho_rho + (-0.4e1_dp/0.3e1_dp*t322*t696 - t80*(t1652 + t1860)*Clda)*sx
4438 : t1878 = 2._dp*t119*t88 + 4._dp*t288*t565 + t11*t15*(F2*t892* &
4439 0 : t68 - 2._dp*t561*t317 + 2._dp*t85*t900 - t85*t917)
4440 0 : t1886 = t320**2
4441 0 : t1935 = t599**2
4442 0 : t1945 = t610**2
4443 : t1979 = -((t97*(t99*t1878*t82 + 2._dp*t99*t567*t320 + t99 &
4444 : *t90*t920 + 2._dp*t102*t1886 + 2._dp*t102*t82*t920 + 6._dp*t104 &
4445 : *t82*t1886 + 3._dp*t104*t92*t920)*t113) - (7._dp*t584 &
4446 : *t586) + 0.63e2_dp/0.4e1_dp*(t108)*(t1005)*(t1886) &
4447 : - 0.7e1_dp/0.2e1_dp*(t108)*(t364)*(t920) - (t368 &
4448 : *(f94*t892*t117*t121 - 2._dp*t1480*t593 + 4._dp*t589*t595 &
4449 : *t121 + 2._dp*t1025*t18*t375*t899 - 4._dp*t1488*t593 - t374 &
4450 : *t18*t375*t916 + 2._dp*t116*t68*t3*t18*t375)*t123*t136) &
4451 : - (t368*t1935*t123*t136) + (4._dp*t1522*t617) + &
4452 : (2._dp*t1068*t1535*t616) + 0.2e1_dp*(t368)*t397*t403 &
4453 : *(t604*t612 - t416*t406*t1114*t1945/0.4e1_dp + t416*t406 &
4454 : *t417*(t893*t77 - 2._dp*t1562*t608 + 2._dp*t1124*t77* &
4455 : t899 - t419*t77*t916)/0.2e1_dp))*t140*t145 - (7._dp*t1583 &
4456 : *t623) - 0.35e2_dp/0.4e1_dp*(t435)*(t1147)*(t1886) &
4457 0 : - 0.7e1_dp/0.2e1_dp*(t435)*(t437)*(t920)
4458 0 : t1981 = t1979*E*t149
4459 0 : t1989 = t1886*t156
4460 0 : t1999 = t168*t1886
4461 0 : t2003 = t156*t920
4462 0 : t2007 = t1210*t1886
4463 : t2013 = -t1981*t195 + t1981 + (6._dp*t1627*t681) + (3._dp*t526 &
4464 : *t194*t44*t920) - (15._dp*t1169*t533*t1989) + (5._dp &
4465 : *t1645*t684) - (12._dp*t1295*t194*t44*t1886) + (10._dp &
4466 : *t532*t533*t1999) + 0.5e1_dp/0.2e1_dp*(t532)*(t533) &
4467 : *(t2003) - 0.75e2_dp/0.4e1_dp*(t1273)*(t533)*(t2007) &
4468 0 : - (4._dp*t568*t570)
4469 0 : t2050 = t1886*t155
4470 0 : t2060 = t154*t1886
4471 0 : t2064 = t155*t920
4472 : t2068 = -t176*t1979*t93*t159 + (4._dp*t1781*t661) + (5._dp &
4473 : *t1781*t664) - (6._dp*t499*t1178*t1886) - (10._dp*t499 &
4474 : *t531*t1989) + (2._dp*t499*t500*t920) - 0.75e2_dp/0.4e1_dp &
4475 : *(t499)*(t1214)*(t2007) + (10._dp*t499*t504* &
4476 : t1999) + 0.5e1_dp/0.2e1_dp*(t499)*(t504)*(t2003) - &
4477 : t180*t1878*t93*t170 + (4._dp*t1812*t670) + (3._dp*t1812 &
4478 : *t673) - (6._dp*t511*t1235*t1886) - (6._dp*t511*t149 &
4479 : *t483*t2050) + (2._dp*t511*t512*t920) - 0.27e2_dp/0.4e1_dp* &
4480 : (t511)*(t1251)*(t1989) + (3._dp*t511*t516*t2060) &
4481 0 : + 0.3e1_dp/0.2e1_dp*(t511)*(t516)*(t2064)
4482 : t2107 = -(2._dp*t451*t500*t1886) + (t451*t452*t920) - &
4483 : (5._dp*t451*t504*t1989) + (5._dp*t1678*t638) + (10._dp &
4484 : *t451*t457*t1999) + 0.5e1_dp/0.2e1_dp*(t451)*(t457)* &
4485 : (t2003) - 0.75e2_dp/0.4e1_dp*(t451)*(t1300)*(t2007) &
4486 : - (2._dp*t81*t1304*t1886) - (t81*t93*t470*t1886) &
4487 : + (t81*t466*t920) - 0.3e1_dp/0.4e1_dp*(t81)*(t1316) &
4488 0 : *(t1886)
4489 : t2140 = t81*t471*t920/0.2e1_dp - t166*t1878*t83*t170 + (2._dp &
4490 : *t1731*t649) + (3._dp*t1731*t652) - (2._dp*t478*t512 &
4491 : *t1886) + (t478)*t479*t920 - (3._dp*t478*t516*t2050) &
4492 : + (3._dp*t478*t484*t2060) + 0.3e1_dp/0.2e1_dp*(t478)* &
4493 : (t484)*(t2064) - 0.27e2_dp/0.4e1_dp*(t478)*(t1346) &
4494 0 : *(t1989) - t151*t1979*t83*t159 + (2._dp*t1678*t635)
4495 0 : t2159 = d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
4496 : t2174 = t2068*t185*t190 + 6._dp*t91*t1382*t1886 - 2._dp*t91*t344 &
4497 : *t920 + (t2107 + t2140)*omega*t128 + f12*t1878*t94 - &
4498 : t81*t93*t920 - 6._dp*t627*t629 - 3._dp*t148*t444*t920 + 2._dp* &
4499 : t81*t149*t1886 + 12._dp*t148*t968*t1886 + t197*(t2159 + (t920 &
4500 : *t200 - 2._dp*t1886*t545 + 2._dp*t1393*t1886 - t546*t920)* &
4501 0 : t549*t199 - t690*t1401*t1620 + t691*t320)
4502 0 : e_ndrho_ndrho = e_ndrho_ndrho + (-t80*(t2013 + t2174)*Clda)*sx
4503 : END IF
4504 :
4505 7837418 : END SUBROUTINE xwpbe_lda_calc_3
4506 :
4507 : ! **************************************************************************************************
4508 : !> \brief Evaluates the screened hole averaged PBE exchange functional for lda.
4509 : !> \param e_0 ...
4510 : !> \param e_rho ...
4511 : !> \param e_ndrho ...
4512 : !> \param e_rho_rho ...
4513 : !> \param e_ndrho_rho ...
4514 : !> \param e_ndrho_ndrho ...
4515 : !> \param rho , ndrho: density and norm of the density gradient
4516 : !> \param ndrho ...
4517 : !> \param omega screening parameter
4518 : !> \param sscale scaling factor to enforce Lieb-Oxford bound
4519 : !> \param sx scaling factor
4520 : !> \param order degree of the derivative that should be evaluated,
4521 : !> if positive all the derivatives up to the given degree are evaluated,
4522 : !> if negative only the given degree is calculated
4523 : !> \par History
4524 : !> 05.2007 created [Manuel Guidon]
4525 : !> \author Manuel Guidon
4526 : !> \note
4527 : !> This routine evaluates the functional for omega!=0 using a simple
4528 : !> gaussian expansion for large ww and a taylor expansion for the
4529 : !> parameter G.
4530 : ! **************************************************************************************************
4531 122 : SUBROUTINE xwpbe_lda_calc_4(e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
4532 : e_ndrho_ndrho, rho, ndrho, omega, sscale, sx, order)
4533 : REAL(KIND=dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_rho_rho, &
4534 : e_ndrho_rho, e_ndrho_ndrho
4535 : REAL(KIND=dp), INTENT(IN) :: rho, ndrho, omega, sscale, sx
4536 : INTEGER, INTENT(IN) :: order
4537 :
4538 : REAL(KIND=dp) :: d2Qndrhondrho, d2Qrhondrho, d2Qrhorho, dQndrho, dQrho, Q, t1, t10, t100, &
4539 : t1001, t1011, t1017, t102, t1026, t103, t1033, t1035, t1040, t1047, t1048, t1049, t105, &
4540 : t106, t1065, t1066, t1071, t1074, t108, t1082, t1089, t109, t1098, t11, t110, t111, &
4541 : t1111, t1118, t113, t114, t115, t1155, t1157, t116, t117, t1174, t118, t1181, t1184, &
4542 : t1189, t1190, t1198, t12, t1205, t1208, t121, t1210, t1218, t122, t1224, t1231, t125, &
4543 : t1255, t126, t1261, t1264, t1266, t127, t1270, t1277, t128, t1288, t129, t1299, t13, &
4544 : t1319, t1324, t133, t1336, t134, t1351, t136, t137, t1382, t1397, t14, t140
4545 : REAL(KIND=dp) :: t1405, t141, t1413, t1435, t1443, t1447, t1448, t145, t1452, t146, t1481, &
4546 : t1483, t149, t15, t1500, t151, t1529, t153, t1533, t1537, t154, t155, t1552, t156, t1562, &
4547 : t1566, t1570, t1576, t158, t159, t16, t160, t161, t1618, t163, t1652, t167, t1672, t169, &
4548 : t17, t170, t171, t173, t174, t176, t177, t178, t179, t18, t180, t182, t183, t184, t185, &
4549 : t188, t189, t19, t192, t193, t195, t196, t197, t198, t199, t2, t203, t206, t207, t208, &
4550 : t209, t21, t210, t211, t212, t213, t219, t22, t220, t221, t222, t223, t227, t229, t23, &
4551 : t235, t238, t239, t24, t240, t241, t246, t248, t249, t25, t252
4552 : REAL(KIND=dp) :: t253, t256, t257, t258, t261, t262, t263, t265, t266, t269, t27, t270, &
4553 : t274, t277, t278, t279, t28, t281, t283, t286, t289, t29, t290, t293, t296, t299, t3, &
4554 : t300, t302, t303, t305, t306, t309, t31, t310, t313, t316, t32, t321, t326, t327, t329, &
4555 : t330, t331, t332, t333, t334, t34, t340, t341, t342, t345, t346, t35, t350, t351, t352, &
4556 : t355, t359, t36, t360, t367, t368, t369, t372, t373, t374, t375, t379, t38, t382, t388, &
4557 : t389, t39, t390, t393, t394, t4, t400, t401, t402, t405, t406, t41, t410, t412, t415, &
4558 : t417, t42, t420, t421, t422, t423, t426, t427, t428, t431, t433, t434
4559 : REAL(KIND=dp) :: t435, t437, t438, t439, t44, t443, t444, t450, t453, t454, t456, t457, &
4560 : t459, t46, t464, t465, t468, t469, t472, t473, t475, t476, t477, t478, t48, t484, t486, &
4561 : t487, t49, t498, t5, t500, t501, t505, t510, t513, t519, t522, t526, t530, t533, t536, &
4562 : t539, t54, t540, t544, t545, t548, t55, t553, t555, t557, t558, t56, t561, t563, t564, &
4563 : t568, t569, t572, t575, t576, t578, t579, t58, t581, t584, t588, t594, t597, t599, t6, &
4564 : t60, t603, t607, t61, t610, t613, t616, t618, t619, t620, t623, t63, t632, t65, t655, &
4565 : t657, t662, t664, t667, t67, t68, t69, t694, t7, t70, t700, t706, t71
4566 : REAL(KIND=dp) :: t72, t723, t726, t728, t73, t74, t744, t75, t751, t752, t769, t77, t772, &
4567 : t774, t78, t782, t783, t784, t789, t792, t793, t794, t795, t799, t8, t80, t803, t804, &
4568 : t807, t81, t811, t812, t819, t82, t83, t84, t848, t85, t852, t862, t863, t864, t865, &
4569 : t868, t87, t872, t878, t879, t88, t880, t9, t90, t91, t916, t92, t920, t93, t930, t931, &
4570 : t932, t935, t939, t94, t943, t95, t956, t96, t961, t966, t97, t972, t985, t99, t990, t995
4571 :
4572 122 : IF (order >= 0) THEN
4573 122 : t1 = ndrho**2
4574 122 : t2 = r2**2
4575 122 : t3 = 0.1e1_dp/t2
4576 122 : t4 = t1*t3
4577 122 : t5 = pi**2
4578 122 : t6 = r3*t5
4579 122 : t7 = t6*rho
4580 122 : t8 = t7**(0.1e1_dp/0.3e1_dp)
4581 122 : t9 = t8**2
4582 122 : t10 = 0.1e1_dp/t9
4583 122 : t11 = t4*t10
4584 122 : t12 = rho**2
4585 122 : t13 = 0.1e1_dp/t12
4586 122 : t14 = sscale**2
4587 122 : t15 = t13*t14
4588 122 : t16 = a1*t1
4589 122 : t17 = t16*t3
4590 122 : t18 = t10*t13
4591 122 : t19 = t18*t14
4592 122 : t21 = t1**2
4593 122 : t22 = a2*t21
4594 122 : t23 = t2**2
4595 122 : t24 = 0.1e1_dp/t23
4596 122 : t25 = t22*t24
4597 122 : t27 = 0.1e1_dp/t8/t7
4598 122 : t28 = t12**2
4599 122 : t29 = 0.1e1_dp/t28
4600 122 : t31 = t14**2
4601 122 : t32 = t27*t29*t31
4602 122 : t34 = t17*t19 + t25*t32
4603 122 : t35 = a3*t21
4604 122 : t36 = t35*t24
4605 122 : t38 = t21*ndrho
4606 122 : t39 = a4*t38
4607 122 : t41 = 0.1e1_dp/t23/r2
4608 122 : t42 = t39*t41
4609 122 : t44 = 0.1e1_dp/t9/t7
4610 122 : t46 = 0.1e1_dp/t28/rho
4611 122 : t48 = t31*sscale
4612 122 : t49 = t44*t46*t48
4613 122 : t54 = 0.1e1_dp/t23/t2
4614 122 : t55 = a5*t21*t1*t54
4615 122 : t56 = r3**2
4616 122 : t58 = t5**2
4617 122 : t60 = 0.1e1_dp/t56/t58
4618 122 : t61 = t28**2
4619 122 : t63 = t31*t14
4620 122 : t65 = t60/t61*t63
4621 122 : t67 = r1 + t36*t32 + t42*t49 + t55*t65
4622 122 : t68 = 0.1e1_dp/t67
4623 122 : t69 = t34*t68
4624 122 : t70 = t15*t69
4625 122 : t71 = t11*t70
4626 122 : t72 = omega**2
4627 122 : t73 = beta2*t72
4628 122 : t74 = t73*t10
4629 122 : t75 = t71 + t74
4630 122 : t77 = 0.1e1_dp/A
4631 122 : Q = f94*t75*t77
4632 122 : t78 = rho**(0.1e1_dp/0.3e1_dp)
4633 122 : t80 = t78*rho*f89
4634 122 : t81 = B*f12
4635 122 : t82 = t71 + DD
4636 122 : t83 = 0.1e1_dp/t82
4637 122 : t84 = t81*t83
4638 122 : t85 = F2*t34
4639 122 : t87 = F1 + t85*t68
4640 122 : t88 = t15*t87
4641 122 : t90 = t11*t88 + r1
4642 122 : t91 = f12*t90
4643 122 : t92 = t82**2
4644 122 : t93 = 0.1e1_dp/t92
4645 122 : t94 = C*t93
4646 122 : t95 = t91*t94
4647 122 : t96 = g2*t1
4648 122 : t97 = t96*t3
4649 122 : t99 = g3*t21
4650 122 : t100 = t99*t24
4651 122 : t102 = g1 + t97*t19 + t100*t32
4652 122 : t103 = t15*t102
4653 122 : t105 = t11*t103 + r1
4654 122 : t106 = t105*E
4655 122 : t108 = 0.1e1_dp/t92/t82
4656 122 : t109 = t106*t108
4657 122 : t110 = f158*E
4658 122 : t111 = t105*t83
4659 122 : t113 = t71 + DD + t72*t10
4660 122 : t114 = t113**2
4661 122 : t115 = t114**2
4662 122 : t116 = t115*t113
4663 122 : t117 = SQRT(t116)
4664 122 : t118 = 0.1e1_dp/t117
4665 122 : t121 = SQRT(t113)
4666 122 : t122 = 0.1e1_dp/t121
4667 122 : t125 = f68*C
4668 122 : t126 = t90*t83
4669 122 : t127 = t114*t113
4670 122 : t128 = SQRT(t127)
4671 122 : t129 = 0.1e1_dp/t128
4672 : t133 = (-t110*t111*t118 - t81*t83*t122 - t125*t126*t129) &
4673 122 : *omega
4674 122 : t134 = 0.1e1_dp/t8
4675 122 : t136 = f52*E
4676 122 : t137 = t105*t93
4677 122 : t140 = f12*C
4678 122 : t141 = t90*t93
4679 122 : t145 = t72*omega
4680 122 : t146 = (-t136*t137*t118 - t140*t141*t129)*t145
4681 122 : t149 = 0.1e1_dp/r3/t5
4682 122 : t151 = t149/rho
4683 122 : t153 = t72**2
4684 122 : t154 = t153*omega
4685 122 : t155 = t118*t154
4686 122 : t156 = t155*t44
4687 122 : t158 = f12*A
4688 122 : t159 = exei(Q)
4689 122 : t160 = t71 + DD + t74
4690 122 : t161 = 0.1e1_dp/t160
4691 122 : t163 = LOG(t75*t161)
4692 : t167 = (t84 + t95 + t109 + t133*t134 + t146*t151 - t109*t156 &
4693 122 : + t158*(t159 + t163))*Clda
4694 122 : e_0 = e_0 + (-t80*t167)*sx
4695 : END IF
4696 122 : IF (order >= 1 .OR. order == -1) THEN
4697 71 : t169 = t44*t13
4698 71 : t170 = t4*t169
4699 71 : t171 = t14*t34
4700 71 : t173 = t68*r3*t5
4701 71 : t174 = t171*t173
4702 71 : t176 = 0.2e1_dp/0.3e1_dp*t170*t174
4703 71 : t177 = t12*rho
4704 71 : t178 = 0.1e1_dp/t177
4705 71 : t179 = t178*t14
4706 71 : t180 = t179*t69
4707 71 : t182 = 2._dp*t11*t180
4708 71 : t183 = t3*t44
4709 71 : t184 = t16*t183
4710 71 : t185 = t15*t6
4711 71 : t188 = t10*t178
4712 71 : t189 = t188*t14
4713 71 : t192 = t56*t58
4714 71 : t193 = t192*t12
4715 71 : t195 = 0.1e1_dp/t8/t193
4716 71 : t196 = t24*t195
4717 71 : t197 = t22*t196
4718 71 : t198 = t29*t31
4719 71 : t199 = t198*t6
4720 71 : t203 = t27*t46*t31
4721 : t206 = -0.2e1_dp/0.3e1_dp*t184*t185 - (2._dp*t17*t189) - 0.4e1_dp &
4722 71 : /0.3e1_dp*t197*t199 - (4._dp*t25*t203)
4723 71 : t207 = t206*t68
4724 71 : t208 = t15*t207
4725 71 : t209 = t11*t208
4726 71 : t210 = t4*t18
4727 71 : t211 = t67**2
4728 71 : t212 = 0.1e1_dp/t211
4729 71 : t213 = t35*t196
4730 71 : t219 = 0.1e1_dp/t9/t193
4731 71 : t220 = t41*t219
4732 71 : t221 = t39*t220
4733 71 : t222 = t46*t48
4734 71 : t223 = t222*t6
4735 71 : t227 = 0.1e1_dp/t28/t12
4736 71 : t229 = t44*t227*t48
4737 71 : t235 = t60/t61/rho*t63
4738 : t238 = -0.4e1_dp/0.3e1_dp*t213*t199 - (4._dp*t36*t203) - 0.5e1_dp &
4739 71 : /0.3e1_dp*t221*t223 - (5._dp*t42*t229) - (8._dp*t55*t235)
4740 71 : t239 = t212*t238
4741 71 : t240 = t171*t239
4742 71 : t241 = t210*t240
4743 : t246 = -t176 - t182 + t209 - t241 - 0.2e1_dp/0.3e1_dp*t73*t44*r3 &
4744 71 : *t5
4745 71 : dQrho = f94*t246*t77
4746 71 : t248 = ndrho*t3
4747 71 : t249 = t248*t10
4748 71 : t252 = a1*ndrho
4749 71 : t253 = t252*t3
4750 71 : t256 = t1*ndrho
4751 71 : t257 = a2*t256
4752 71 : t258 = t257*t24
4753 71 : t261 = 2._dp*t253*t19 + 4._dp*t258*t32
4754 71 : t262 = t261*t68
4755 71 : t263 = t15*t262
4756 71 : t265 = a3*t256
4757 71 : t266 = t265*t24
4758 71 : t269 = a4*t21
4759 71 : t270 = t269*t41
4760 71 : t274 = a5*t38*t54
4761 71 : t277 = 4._dp*t266*t32 + 5._dp*t270*t49 + 6._dp*t274*t65
4762 71 : t278 = t212*t277
4763 71 : t279 = t171*t278
4764 71 : t281 = 2._dp*t249*t70 + t11*t263 - t210*t279
4765 71 : dQndrho = f94*t281*t77
4766 71 : t283 = t78*f89
4767 71 : t286 = -t176 - t182 + t209 - t241
4768 71 : t289 = t14*t87
4769 71 : t290 = t289*t6
4770 71 : t293 = t179*t87
4771 71 : t296 = F2*t206
4772 71 : t299 = t296*t68 - t85*t239
4773 71 : t300 = t15*t299
4774 : t302 = -0.2e1_dp/0.3e1_dp*t170*t290 - (2._dp*t11*t293) + (t11 &
4775 71 : *t300)
4776 71 : t303 = f12*t302
4777 71 : t305 = C*t108
4778 71 : t306 = t305*t286
4779 71 : t309 = t14*t102
4780 71 : t310 = t309*t6
4781 71 : t313 = t179*t102
4782 71 : t316 = t96*t183
4783 71 : t321 = t99*t196
4784 : t326 = -0.2e1_dp/0.3e1_dp*t316*t185 - (2._dp*t97*t189) - 0.4e1_dp &
4785 71 : /0.3e1_dp*t321*t199 - (4._dp*t100*t203)
4786 71 : t327 = t15*t326
4787 : t329 = -0.2e1_dp/0.3e1_dp*t170*t310 - (2._dp*t11*t313) + (t11 &
4788 71 : *t327)
4789 71 : t330 = t329*E
4790 71 : t331 = t330*t108
4791 71 : t332 = t92**2
4792 71 : t333 = 0.1e1_dp/t332
4793 71 : t334 = t333*t286
4794 71 : t340 = t110*t105
4795 71 : t341 = t93*t118
4796 71 : t342 = t341*t286
4797 71 : t345 = 0.1e1_dp/t117/t116
4798 71 : t346 = t83*t345
4799 71 : t350 = -t176 - t182 + t209 - t241 - 0.2e1_dp/0.3e1_dp*t72*t44*t6
4800 71 : t351 = t115*t350
4801 71 : t352 = t346*t351
4802 71 : t355 = t93*t122
4803 71 : t359 = 0.1e1_dp/t121/t113
4804 71 : t360 = t83*t359
4805 71 : t367 = t125*t90
4806 71 : t368 = t93*t129
4807 71 : t369 = t368*t286
4808 71 : t372 = 0.1e1_dp/t128/t127
4809 71 : t373 = t83*t372
4810 71 : t374 = t114*t350
4811 71 : t375 = t373*t374
4812 : t379 = (-t110*t329*t83*t118 + t340*t342 + 0.5e1_dp/0.2e1_dp*t340 &
4813 : *t352 + t81*t355*t286 + t81*t360*t350/0.2e1_dp - t125 &
4814 : *t302*t83*t129 + t367*t369 + 0.3e1_dp/0.2e1_dp*t367*t375)* &
4815 71 : omega
4816 71 : t382 = t27*r3*t5
4817 71 : t388 = t136*t105
4818 71 : t389 = t108*t118
4819 71 : t390 = t389*t286
4820 71 : t393 = t93*t345
4821 71 : t394 = t393*t351
4822 71 : t400 = t140*t90
4823 71 : t401 = t108*t129
4824 71 : t402 = t401*t286
4825 71 : t405 = t93*t372
4826 71 : t406 = t405*t374
4827 : t410 = (-t136*t329*t93*t118 + (2._dp*t388*t390) + 0.5e1_dp/ &
4828 : 0.2e1_dp*(t388)*(t394) - t140*t302*t93*t129 + (2._dp &
4829 71 : *t400*t402) + 0.3e1_dp/0.2e1_dp*(t400)*(t406))*t145
4830 71 : t412 = t149*t13
4831 71 : t415 = t106*t333
4832 71 : t417 = t155*t44*t286
4833 71 : t420 = t108*t345
4834 71 : t421 = t106*t420
4835 71 : t422 = t154*t44
4836 71 : t423 = t422*t351
4837 71 : t426 = t106*t389
4838 71 : t427 = t154*t219
4839 71 : t428 = t427*t6
4840 71 : t431 = dexeirho(Q, dQrho)
4841 71 : t433 = t160**2
4842 71 : t434 = 0.1e1_dp/t433
4843 71 : t435 = t75*t434
4844 71 : t437 = t246*t161 - t435*t246
4845 71 : t438 = 0.1e1_dp/t75
4846 71 : t439 = t437*t438
4847 : t443 = -t81*t93*t286 + t303*t94 - (2._dp*t91*t306) + t331 &
4848 : - (3._dp*t106*t334) + t379*t134 - t133*t382/0.3e1_dp + t410 &
4849 : *t151 - t146*t412 - t331*t156 + (3._dp*t415*t417) + 0.5e1_dp &
4850 : /0.2e1_dp*t421*t423 + 0.5e1_dp/0.3e1_dp*t426*t428 + t158*(t431 &
4851 71 : + t439*t160)
4852 71 : t444 = t443*Clda
4853 71 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t283*t167 - t80*t444)*sx
4854 71 : t450 = F2*t261
4855 71 : t453 = t450*t68 - t85*t278
4856 71 : t454 = t15*t453
4857 71 : t456 = 2._dp*t249*t88 + t11*t454
4858 71 : t457 = f12*t456
4859 71 : t459 = t305*t281
4860 71 : t464 = g2*ndrho
4861 71 : t465 = t464*t3
4862 71 : t468 = g3*t256
4863 71 : t469 = t468*t24
4864 71 : t472 = 2._dp*t465*t19 + 4._dp*t469*t32
4865 71 : t473 = t15*t472
4866 71 : t475 = 2._dp*t249*t103 + t11*t473
4867 71 : t476 = t475*E
4868 71 : t477 = t476*t108
4869 71 : t478 = t333*t281
4870 71 : t484 = t341*t281
4871 71 : t486 = t115*t281
4872 71 : t487 = t346*t486
4873 71 : t498 = t368*t281
4874 71 : t500 = t114*t281
4875 71 : t501 = t373*t500
4876 : t505 = (-t110*t475*t83*t118 + t340*t484 + 0.5e1_dp/0.2e1_dp*t340 &
4877 : *t487 + t81*t355*t281 + t81*t360*t281/0.2e1_dp - t125 &
4878 : *t456*t83*t129 + t367*t498 + 0.3e1_dp/0.2e1_dp*t367*t501)* &
4879 71 : omega
4880 71 : t510 = t389*t281
4881 71 : t513 = t393*t486
4882 71 : t519 = t401*t281
4883 71 : t522 = t405*t500
4884 : t526 = (-t136*t475*t93*t118 + (2._dp*t388*t510) + 0.5e1_dp/ &
4885 : 0.2e1_dp*(t388)*(t513) - t140*t456*t93*t129 + (2._dp &
4886 71 : *t400*t519) + 0.3e1_dp/0.2e1_dp*(t400)*(t522))*t145
4887 71 : t530 = t155*t44*t281
4888 71 : t533 = t422*t486
4889 71 : t536 = dexeindrho(Q, dQndrho)
4890 71 : t539 = t281*t161 - t435*t281
4891 71 : t540 = t539*t438
4892 : t544 = -t81*t93*t281 + t457*t94 - (2._dp*t91*t459) + t477 &
4893 : - (3._dp*t106*t478) + t505*t134 + t526*t151 - t477*t156 &
4894 : + (3._dp*t415*t530) + 0.5e1_dp/0.2e1_dp*t421*t533 + t158*(t536 &
4895 71 : + t540*t160)
4896 71 : t545 = t544*Clda
4897 71 : e_ndrho = e_ndrho + (-t80*t545)*sx
4898 : END IF
4899 122 : IF (order >= 2 .OR. order == -2) THEN
4900 0 : t548 = t4*t219*t13
4901 0 : t553 = 0.10e2_dp/0.9e1_dp*t548*t171*t68*t56*t58
4902 0 : t555 = t4*t44*t178
4903 0 : t557 = 0.8e1_dp/0.3e1_dp*t555*t174
4904 0 : t558 = t14*t206
4905 0 : t561 = 0.4e1_dp/0.3e1_dp*t170*t558*t173
4906 0 : t563 = t4*t169*t14
4907 0 : t564 = t34*t212
4908 0 : t568 = 0.4e1_dp/0.3e1_dp*t563*t564*t6*t238
4909 0 : t569 = t29*t14
4910 0 : t572 = 6._dp*t11*t569*t69
4911 0 : t575 = 4._dp*t11*t179*t207
4912 0 : t576 = t4*t188
4913 0 : t578 = 4._dp*t576*t240
4914 0 : t579 = t3*t219
4915 0 : t581 = t15*t192
4916 0 : t584 = t179*t6
4917 0 : t588 = t10*t29*t14
4918 0 : t594 = t56*r3*t58*t5*t177
4919 0 : t597 = t24/t8/t594
4920 0 : t599 = t198*t192
4921 0 : t603 = t46*t31*t6
4922 0 : t607 = t27*t227*t31
4923 : t610 = 0.10e2_dp/0.9e1_dp*t16*t579*t581 + 0.8e1_dp/0.3e1_dp*t184* &
4924 : t584 + (6._dp*t17*t588) + 0.28e2_dp/0.9e1_dp*t22*t597*t599 + &
4925 0 : 0.32e2_dp/0.3e1_dp*t197*t603 + (20._dp*t25*t607)
4926 0 : t613 = t11*t15*t610*t68
4927 0 : t616 = 2._dp*t210*t558*t239
4928 0 : t618 = 0.1e1_dp/t211/t67
4929 0 : t619 = t238**2
4930 0 : t620 = t618*t619
4931 0 : t623 = 2._dp*t210*t171*t620
4932 0 : t632 = 0.1e1_dp/t9/t594
4933 : t655 = t212*(0.28e2_dp/0.9e1_dp*t35*t597*t599 + 0.32e2_dp/0.3e1_dp &
4934 : *t213*t603 + (20._dp*t36*t607) + 0.40e2_dp/0.9e1_dp*t39*t41 &
4935 : *t632*t222*t192 + 0.50e2_dp/0.3e1_dp*t221*t227*t48*t6 + &
4936 : 0.30e2_dp*t42*t44/t28/t177*t48 + (72._dp*t55*t60/t61 &
4937 0 : /t12*t63))
4938 0 : t657 = t210*t171*t655
4939 : t662 = t553 + t557 - t561 + t568 + t572 - t575 + t578 + t613 - t616 &
4940 0 : + t623 - t657 + 0.10e2_dp/0.9e1_dp*t73*t219*t56*t58
4941 0 : d2Qrhorho = f94*t662*t77
4942 0 : t664 = t248*t169
4943 0 : t667 = t14*t261
4944 : t694 = -0.4e1_dp/0.3e1_dp*t252*t183*t185 - (4._dp*t253*t189) &
4945 0 : - 0.16e2_dp/0.3e1_dp*t257*t196*t199 - (16._dp*t258*t203)
4946 0 : t700 = t248*t18
4947 0 : t706 = t618*t238*t277
4948 : t723 = t212*(-0.16e2_dp/0.3e1_dp*t265*t196*t199 - (16._dp*t266 &
4949 : *t203) - 0.25e2_dp/0.3e1_dp*t269*t220*t223 - (25._dp*t270* &
4950 0 : t229) - (48._dp*t274*t235))
4951 : t726 = -0.4e1_dp/0.3e1_dp*t664*t174 - 0.2e1_dp/0.3e1_dp*t170*t667* &
4952 : t173 + 0.2e1_dp/0.3e1_dp*t563*t564*t6*t277 - (4._dp*t249* &
4953 : t180) - (2._dp*t11*t179*t262) + (2._dp*t576*t279) + (2._dp &
4954 : *t249*t208) + (t11*t15*t694*t68) - t210*t558*t278 &
4955 : - (2._dp*t700*t240) - t210*t667*t239 + 0.2e1_dp*t210* &
4956 0 : t171*t706 - t210*t171*t723
4957 0 : d2Qrhondrho = f94*t726*t77
4958 0 : t728 = t3*t10
4959 0 : t744 = 2._dp*a1*t3*t19 + 12._dp*a2*t1*t24*t32
4960 0 : t751 = t277**2
4961 0 : t752 = t618*t751
4962 : t769 = t212*(12._dp*a3*t1*t24*t32 + 20._dp*a4*t256*t41*t49 &
4963 0 : + 30._dp*a5*t21*t54*t65)
4964 : t772 = 2._dp*t728*t13*t171*t68 + 4._dp*t249*t263 - 4._dp*t700*t279 &
4965 : + t11*t15*t744*t68 - 2._dp*t210*t667*t278 + 2._dp*t210* &
4966 0 : t171*t752 - t210*t171*t769
4967 0 : d2Qndrhondrho = f94*t772*t77
4968 0 : t774 = t78**2
4969 0 : t782 = 0.1e1_dp/t332/t82
4970 0 : t783 = t106*t782
4971 0 : t784 = t286**2
4972 0 : t789 = t115**2
4973 0 : t792 = 0.1e1_dp/t117/t789/t114
4974 0 : t793 = t83*t792
4975 0 : t794 = t350**2
4976 0 : t795 = t789*t794
4977 0 : t799 = t108*t122
4978 0 : t803 = t81*t93
4979 0 : t804 = t359*t286
4980 : t807 = t553 + t557 - t561 + t568 + t572 - t575 + t578 + t613 - t616 &
4981 0 : + t623 - t657
4982 0 : t811 = 0.1e1_dp/t121/t114
4983 0 : t812 = t83*t811
4984 : t819 = t553 + t557 - t561 + t568 + t572 - t575 + t578 + t613 - t616 &
4985 0 : + t623 - t657 + 0.10e2_dp/0.9e1_dp*t72*t219*t192
4986 : t848 = 0.10e2_dp/0.9e1_dp*t548*t289*t192 + 0.8e1_dp/0.3e1_dp*t555* &
4987 : t290 - 0.4e1_dp/0.3e1_dp*t170*t14*t299*t6 + (6._dp*t11*t569 &
4988 : *t87) - 0.4e1_dp*(t11)*t179*t299 + (t11*t15*(F2 &
4989 0 : *t610*t68 - 2._dp*t296*t239 + 2._dp*t85*t620 - t85*t655))
4990 0 : t852 = t125*t302
4991 : t862 = -0.75e2_dp/0.4e1_dp*t340*t793*t795 - (2._dp*t81*t799* &
4992 : t784) - t803*t804*t350 + (t81*t355*t807) - 0.3e1_dp/0.4e1_dp &
4993 : *(t81)*(t812)*(t794) + (t81*t360*t819) &
4994 : /0.2e1_dp - t125*t848*t83*t129 + (2._dp*t852*t369) + (3._dp &
4995 : *t852*t375) - (2._dp*t367*t401*t784) + (t367*t368 &
4996 0 : *t807)
4997 0 : t863 = t125*t141
4998 0 : t864 = t372*t286
4999 0 : t865 = t864*t374
5000 0 : t868 = t113*t794
5001 0 : t872 = t114*t819
5002 0 : t878 = 0.1e1_dp/t128/t115/t114
5003 0 : t879 = t83*t878
5004 0 : t880 = t115*t794
5005 : t916 = 0.10e2_dp/0.9e1_dp*t548*t309*t192 + 0.8e1_dp/0.3e1_dp*t555* &
5006 : t310 - 0.4e1_dp/0.3e1_dp*t170*t14*t326*t6 + (6._dp*t11*t569 &
5007 : *t102) - 0.4e1_dp*(t11)*t179*t326 + (t11)*t15*(0.10e2_dp &
5008 : /0.9e1_dp*t96*t579*t581 + 0.8e1_dp/0.3e1_dp*t316*t584 + &
5009 : (6._dp*t97*t588) + 0.28e2_dp/0.9e1_dp*t99*t597*t599 + 0.32e2_dp &
5010 0 : /0.3e1_dp*t321*t603 + (20._dp*t100*t607))
5011 0 : t920 = t110*t329
5012 0 : t930 = t110*t137
5013 0 : t931 = t345*t286
5014 0 : t932 = t931*t351
5015 0 : t935 = t127*t794
5016 0 : t939 = t115*t819
5017 : t943 = -(3._dp*t863*t865) + (3._dp*t367*t373*t868) + 0.3e1_dp &
5018 : /0.2e1_dp*(t367)*(t373)*(t872) - 0.27e2_dp/0.4e1_dp &
5019 : *(t367)*(t879)*(t880) - t110*t916*t83*t118 &
5020 : + (2._dp*t920*t342) + (5._dp*t920*t352) - (2._dp*t340* &
5021 : t389*t784) + (t340*t341*t807) - (5._dp*t930*t932) + &
5022 : (10._dp*t340*t346*t935) + 0.5e1_dp/0.2e1_dp*(t340)*(t346) &
5023 0 : *(t939)
5024 0 : t956 = t136*t329
5025 0 : t961 = t333*t118
5026 0 : t966 = t136*t105*t108
5027 0 : t972 = t93*t792
5028 0 : t985 = t140*t302
5029 0 : t990 = t333*t129
5030 0 : t995 = t140*t90*t108
5031 0 : t1001 = t93*t878
5032 : t1011 = -t136*t916*t93*t118 + (4._dp*t956*t390) + (5._dp &
5033 : *t956*t394) - (6._dp*t388*t961*t784) - (10._dp*t966*t932) &
5034 : + (2._dp*t388*t389*t807) - 0.75e2_dp/0.4e1_dp*(t388) &
5035 : *(t972)*(t795) + (10._dp*t388*t393*t935) + 0.5e1_dp &
5036 : /0.2e1_dp*(t388)*(t393)*(t939) - t140*t848*t93 &
5037 : *t129 + (4._dp*t985*t402) + (3._dp*t985*t406) - (6._dp* &
5038 : t400*t990*t784) - (6._dp*t995*t865) + (2._dp*t400*t401 &
5039 : *t807) - 0.27e2_dp/0.4e1_dp*(t400)*(t1001)*(t880) &
5040 : + (3._dp*t400*t405*t868) + 0.3e1_dp/0.2e1_dp*(t400)*(t405) &
5041 0 : *(t872)
5042 0 : t1017 = t106*t961
5043 0 : t1026 = t106*t420*t154
5044 0 : t1033 = d2exeirhorho(Q, dQrho, d2Qrhorho)
5045 0 : t1035 = t246**2
5046 0 : t1040 = t75/t433/t160
5047 0 : t1047 = t75**2
5048 0 : t1048 = 0.1e1_dp/t1047
5049 0 : t1049 = t437*t1048
5050 0 : t1065 = t106*t333*t345
5051 0 : t1066 = t286*t115
5052 0 : t1071 = t330*t420
5053 : t1074 = -(12._dp*t783*t155*t44*t784) + (t862 + t943)*omega &
5054 : *t134 + f12*t848*t94 + 0.4e1_dp/0.9e1_dp*t133*t195*t56* &
5055 : t58 + t1011*t145*t151 + (12._dp*t106*t782*t784) - (10._dp &
5056 : *t1017*t427*t286*r3*t5) - (t81*t93*t807) - 0.25e2_dp &
5057 : /0.3e1_dp*(t1026)*(t219)*(t115)*(t350)* &
5058 : (r3)*(t5) + (t158*(t1033 + (t662*t161 - 2._dp*t1035 &
5059 : *t434 + 2._dp*t1040*t1035 - t435*t662)*t438*t160 - t1049 &
5060 : *t160*t246 + t439*t246)) + (3._dp*t415*t155*t44*t807) &
5061 : + (2._dp*t81*t108*t784) - (4._dp*t303*t306) - (15._dp* &
5062 0 : t1065*t422*t1066*t350) + (5._dp*t1071*t423)
5063 0 : t1082 = t106*t108*t792
5064 0 : t1089 = t330*t333
5065 0 : t1098 = t916*E*t108
5066 0 : t1111 = C*t333
5067 : t1118 = 0.5e1_dp/0.2e1_dp*t421*t422*t939 + (2._dp*t146*t149* &
5068 : t178) - 0.75e2_dp/0.4e1_dp*t1082*t422*t795 - (3._dp*t106*t333 &
5069 : *t807) + (6._dp*t1089*t417) + 0.10e2_dp*t421*t422*t935 &
5070 : - 0.2e1_dp/0.3e1_dp*t379*t382 + t1098 - 0.40e2_dp/0.9e1_dp*t426*t154 &
5071 : *t632*t192 - (2._dp*t410*t412) - (2._dp*t91*t305*t807) &
5072 : - (6._dp*t330*t334) - t1098*t156 + (6._dp*t91*t1111 &
5073 0 : *t784) + 0.10e2_dp/0.3e1_dp*(t330)*(t389)*(t428)
5074 : e_rho_rho = e_rho_rho + (-0.4e1_dp/0.9e1_dp/t774*f89*t167 - 0.8e1_dp/0.3e1_dp*t283*t444 &
5075 0 : - t80*(t1074 + t1118)*Clda)*sx
5076 : t1155 = -0.4e1_dp/0.3e1_dp*t664*t310 - 0.2e1_dp/0.3e1_dp*t170*t14* &
5077 : t472*t6 - (4._dp*t249*t313) - 0.2e1_dp*t11*t179*t472 + (2._dp &
5078 : *t249*t327) + t11*t15*(-0.4e1_dp/0.3e1_dp*t464*t183* &
5079 : t185 - (4._dp*t465*t189) - 0.16e2_dp/0.3e1_dp*t468*t196*t199 &
5080 0 : - (16._dp*t469*t203))
5081 0 : t1157 = t1155*E*t108
5082 0 : t1174 = t476*t333
5083 0 : t1181 = t931*t486
5084 0 : t1184 = t114*t726
5085 0 : t1189 = t350*t281
5086 0 : t1190 = t372*t114*t1189
5087 0 : t1198 = t115*t726
5088 0 : t1205 = t110*t475
5089 0 : t1208 = t110*t111
5090 0 : t1210 = t792*t789*t1189
5091 0 : t1218 = t286*t281
5092 0 : t1224 = t125*t456
5093 : t1231 = -0.5e1_dp/0.2e1_dp*t930*t1181 + 0.3e1_dp/0.2e1_dp*t367*t373 &
5094 : *t1184 - 0.3e1_dp/0.2e1_dp*t863*t1190 - t803*t804*t281/0.2e1_dp &
5095 : + t81*t355*t726 + 0.5e1_dp/0.2e1_dp*t340*t346*t1198 + t81 &
5096 : *t360*t726/0.2e1_dp + 0.5e1_dp/0.2e1_dp*t1205*t352 - 0.75e2_dp/0.4e1_dp &
5097 : *t1208*t1210 - 0.2e1_dp*t81*t108*t122*t286*t281 - 0.2e1_dp &
5098 : *t340*t389*t1218 + t340*t341*t726 + 0.3e1_dp/0.2e1_dp* &
5099 0 : t1224*t375 - t110*t1155*t83*t118 + t920*t484
5100 : t1255 = -0.4e1_dp/0.3e1_dp*t664*t290 - 0.2e1_dp/0.3e1_dp*t170*t14* &
5101 : t453*t6 - (4._dp*t249*t293) - 0.2e1_dp*t11*t179*t453 + (2._dp &
5102 : *t249*t300) + t11*t15*(F2*t694*t68 - t296*t278 &
5103 0 : - t450*t239 + 2._dp*t85*t706 - t85*t723)
5104 0 : t1261 = t345*t115*t1189
5105 0 : t1264 = t125*t126
5106 0 : t1266 = t878*t115*t1189
5107 0 : t1270 = t345*t127*t1189
5108 0 : t1277 = t372*t113*t1189
5109 0 : t1288 = t864*t500
5110 : t1299 = -t125*t1255*t83*t129 + t852*t498 - 0.5e1_dp/0.2e1_dp* &
5111 : t930*t1261 - 0.27e2_dp/0.4e1_dp*t1264*t1266 + (10._dp*t1208* &
5112 : t1270) + 0.3e1_dp/0.2e1_dp*t852*t501 + t1224*t369 + 0.3e1_dp*t1264 &
5113 : *t1277 - 0.3e1_dp/0.4e1_dp*t84*t811*t350*t281 - t803*t359 &
5114 : *t350*t281/0.2e1_dp - 0.3e1_dp/0.2e1_dp*t863*t1288 - (2._dp*t367 &
5115 : *t401*t1218) + (t367*t368*t726) + 0.5e1_dp/0.2e1_dp*t920 &
5116 0 : *t487 + t1205*t342
5117 : t1319 = -0.75e2_dp/0.4e1_dp*t1082*t422*t789*t350*t281 - t1157 &
5118 : *t156 - 0.15e2_dp/0.2e1_dp*t1065*t422*t1066*t281 + t1157 - (2._dp &
5119 : *t303*t459) + 0.5e1_dp/0.3e1_dp*t476*t389*t428 - 0.25e2_dp &
5120 : /0.6e1_dp*t1026*t219*r3*t5*t115*t281 + (3._dp*t1174* &
5121 : t417) - t526*t412 - (2._dp*t91*t305*t726) + (t1231 + t1299) &
5122 : *omega*t134 + 0.6e1_dp*t400*t334*t281 - 0.5e1_dp*t1017*t427 &
5123 : *t6*t281 + 0.10e2_dp*t421*t422*t127*t350*t281 - (2._dp &
5124 0 : *t457*t306) + 0.5e1_dp/0.2e1_dp*t1071*t533
5125 0 : t1324 = d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
5126 0 : t1336 = t160*t281
5127 0 : t1351 = t476*t420
5128 0 : t1382 = t136*t475
5129 0 : t1397 = t136*t137
5130 : t1405 = -t136*t1155*t93*t118 + (2._dp*t956*t510) + 0.5e1_dp &
5131 : /0.2e1_dp*(t956)*(t513) + (2._dp*t1382*t390) - (6._dp &
5132 : *t388*t961*t1218) - (5._dp*t966*t1181) + (2._dp*t388 &
5133 : *t389*t726) + 0.5e1_dp/0.2e1_dp*(t1382)*(t394) - (5._dp &
5134 : *t966*t1261) - 0.75e2_dp/0.4e1_dp*t1397*t1210 + 0.10e2_dp*t1397 &
5135 0 : *t1270 + 0.5e1_dp/0.2e1_dp*(t388)*(t393)*(t1198)
5136 0 : t1413 = t140*t456
5137 : t1435 = -t140*t1255*t93*t129 + (2._dp*t985*t519) + 0.3e1_dp &
5138 : /0.2e1_dp*(t985)*(t522) + (2._dp*t1413*t402) - (6._dp &
5139 : *t400*t990*t1218) - (3._dp*t995*t1288) + (2._dp*t400 &
5140 : *t401*t726) + 0.3e1_dp/0.2e1_dp*(t1413)*(t406) - (3._dp &
5141 : *t995*t1190) - 0.27e2_dp/0.4e1_dp*t95*t1266 + 0.3e1_dp*t95*t1277 &
5142 0 : + 0.3e1_dp/0.2e1_dp*(t400)*(t405)*(t1184)
5143 : t1443 = -0.15e2_dp/0.2e1_dp*t1065*t422*t351*t281 + t158*(t1324 &
5144 : + (t726*t161 - 0.2e1_dp*t246*t434*t281 + 0.2e1_dp*t1040*t246 &
5145 : *t281 - t435*t726)*t438*t160 - t1049*t1336 + t439*t281) &
5146 : - 0.12e2_dp*t106*t782*t118*t422*t1218 + 0.5e1_dp/0.2e1_dp* &
5147 : t421*t422*t1198 - (3._dp*t330*t478) + 0.5e1_dp/0.2e1_dp*t1351 &
5148 : *t423 + 0.12e2_dp*t106*t782*t286*t281 - 0.3e1_dp*t106*t333 &
5149 : *t726 - t81*t93*t726 + f12*t1255*t94 + (3._dp*t1089 &
5150 : *t530) - (3._dp*t476*t334) + 0.2e1_dp*t81*t108*t286*t281 &
5151 : - t505*t382/0.3e1_dp + (t1405 + t1435)*t145*t151 + 0.3e1_dp*t415 &
5152 0 : *t155*t44*t726
5153 0 : e_ndrho_rho = e_ndrho_rho + (-0.4e1_dp/0.3e1_dp*t283*t545 - t80*(t1319 + t1443)*Clda)*sx
5154 0 : t1447 = t281**2
5155 0 : t1448 = t1447*t115
5156 0 : t1452 = d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
5157 : t1481 = 2._dp*t728*t103 + 4._dp*t249*t473 + t11*t15*(2._dp*g2*t3 &
5158 0 : *t19 + 12._dp*g3*t1*t24*t32)
5159 0 : t1483 = t1481*E*t108
5160 : t1500 = 2._dp*t728*t88 + 4._dp*t249*t454 + t11*t15*(F2*t744* &
5161 0 : t68 - 2._dp*t450*t278 + 2._dp*t85*t752 - t85*t769)
5162 0 : t1529 = t789*t1447
5163 0 : t1533 = t127*t1447
5164 0 : t1537 = t115*t772
5165 0 : t1552 = t1447*t114
5166 0 : t1562 = t113*t1447
5167 0 : t1566 = t114*t772
5168 : t1570 = -t136*t1481*t93*t118 + (4._dp*t1382*t510) + (5._dp &
5169 : *t1382*t513) - (6._dp*t388*t961*t1447) - (10._dp*t388 &
5170 : *t420*t1448) + (2._dp*t388*t389*t772) - 0.75e2_dp/0.4e1_dp* &
5171 : (t388)*(t972)*(t1529) + (10._dp*t388*t393*t1533) &
5172 : + 0.5e1_dp/0.2e1_dp*(t388)*(t393)*(t1537) - t140 &
5173 : *t1500*t93*t129 + (4._dp*t1413*t519) + (3._dp*t1413 &
5174 : *t522) - (6._dp*t400*t990*t1447) - (6._dp*t400*t108*t372 &
5175 : *t1552) + (2._dp*t400*t401*t772) - 0.27e2_dp/0.4e1_dp*(t400) &
5176 : *(t1001)*(t1448) + (3._dp*t400*t405*t1562) &
5177 0 : + 0.3e1_dp/0.2e1_dp*(t400)*(t405)*(t1566)
5178 : t1576 = -15._dp*t1065*t422*t1448 + t158*(t1452 + (t772*t161 - &
5179 : 2._dp*t1447*t434 + 2._dp*t1040*t1447 - t435*t772)*t438*t160 &
5180 : - t539*t1048*t1336 + t540*t281) + t1483 - t81*t93*t772 &
5181 : + f12*t1500*t94 + 2._dp*t81*t108*t1447 - 6._dp*t476*t478 - 3._dp &
5182 : *t106*t333*t772 - 4._dp*t457*t459 + t1570*t145*t151 + 10._dp &
5183 0 : *t421*t422*t1533
5184 : t1618 = -(2._dp*t81*t799*t1447) - (t81*t93*t359*t1447) &
5185 : + (t81*t355*t772) - 0.3e1_dp/0.4e1_dp*(t81)*(t812) &
5186 : *(t1447) + (t81*t360*t772)/0.2e1_dp - t125*t1500 &
5187 : *t83*t129 + (2._dp*t1224*t498) + (3._dp*t1224*t501) - &
5188 : (2._dp*t367*t401*t1447) + (t367*t368*t772) - (3._dp &
5189 0 : *t367*t405*t1552)
5190 : t1652 = (3._dp*t367*t373*t1562) + 0.3e1_dp/0.2e1_dp*(t367) &
5191 : *(t373)*(t1566) - 0.27e2_dp/0.4e1_dp*(t367)*(t879) &
5192 : *(t1448) - t110*t1481*t83*t118 + (2._dp*t1205*t484) &
5193 : + (5._dp*t1205*t487) - (2._dp*t340*t389*t1447) + (t340 &
5194 : *t341*t772) - (5._dp*t340*t393*t1448) + (10._dp* &
5195 : t340*t346*t1533) + 0.5e1_dp/0.2e1_dp*(t340)*(t346)* &
5196 0 : (t1537) - 0.75e2_dp/0.4e1_dp*(t340)*(t793)*(t1529)
5197 : t1672 = 0.5e1_dp/0.2e1_dp*t421*t422*t1537 - 0.75e2_dp/0.4e1_dp*t1082 &
5198 : *t422*t1529 + (6._dp*t91*t1111*t1447) - (2._dp*t91* &
5199 : t305*t772) + (t1618 + t1652)*omega*t134 + (12._dp*t106*t782 &
5200 : *t1447) - t1483*t156 + (6._dp*t1174*t530) + (5._dp*t1351 &
5201 : *t533) - (12._dp*t783*t155*t44*t1447) + (3._dp*t415 &
5202 0 : *t155*t44*t772)
5203 0 : e_ndrho_ndrho = e_ndrho_ndrho + (-t80*(t1576 + t1672)*Clda)*sx
5204 : END IF
5205 :
5206 122 : END SUBROUTINE xwpbe_lda_calc_4
5207 :
5208 : ! **************************************************************************************************
5209 : !> \brief return various information on the functional
5210 : !> \param reference string with the reference of the actual functional
5211 : !> \param shortform string with the shortform of the functional name
5212 : !> \param needs the components needed by this functional are set to
5213 : !> true (does not set the unneeded components to false)
5214 : !> \param max_deriv ...
5215 : !> \par History
5216 : !> 05.2007 created [Manuel Guidon]
5217 : !> \author Manuel Guidon
5218 : ! **************************************************************************************************
5219 786 : SUBROUTINE xwpbe_lsd_info(reference, shortform, needs, max_deriv)
5220 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
5221 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
5222 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
5223 :
5224 786 : IF (PRESENT(reference)) THEN
5225 2 : reference = "Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LSD version}"
5226 : END IF
5227 786 : IF (PRESENT(shortform)) THEN
5228 2 : shortform = "shortrange part of PBE exchange {LSD}"
5229 : END IF
5230 786 : IF (PRESENT(needs)) THEN
5231 784 : needs%rho_spin = .TRUE.
5232 784 : needs%norm_drho_spin = .TRUE.
5233 : END IF
5234 786 : IF (PRESENT(max_deriv)) max_deriv = 2
5235 786 : END SUBROUTINE xwpbe_lsd_info
5236 :
5237 : ! **************************************************************************************************
5238 : !> \brief evaluates the screened hole averaged PBE exchange functional for lsd
5239 : !> \param rho_set the density where you want to evaluate the functional
5240 : !> \param deriv_set place where to store the functional derivatives (they are
5241 : !> added to the derivatives)
5242 : !> \param order degree of the derivative that should be evaluated,
5243 : !> if positive all the derivatives up to the given degree are evaluated,
5244 : !> if negative only the given degree is calculated
5245 : !> \param xwpbe_params input parameters (scaling,omega)
5246 : !> \par History
5247 : !> 05.2007 created [Manuel Guidon]
5248 : !> \author Manuel Guidon
5249 : !> \note
5250 : !> The current version provides code for derivatives up to second order.
5251 : !> Using the maple sheet in cp2k/doc it is straightforward to produce routines
5252 : !> for higher derivatives.
5253 : ! **************************************************************************************************
5254 4130 : SUBROUTINE xwpbe_lsd_eval(rho_set, deriv_set, order, xwpbe_params)
5255 :
5256 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
5257 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
5258 : INTEGER, INTENT(IN) :: order
5259 : TYPE(section_vals_type), POINTER :: xwpbe_params
5260 :
5261 : CHARACTER(len=*), PARAMETER :: routineN = 'xwpbe_lsd_eval'
5262 :
5263 : INTEGER :: handle, npoints
5264 : INTEGER, DIMENSION(2, 3) :: bo
5265 : REAL(kind=dp) :: epsilon_norm_drho, epsilon_rho, omega, &
5266 : sx, sx0
5267 826 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrhoa, &
5268 826 : e_ndrhoa_ndrhoa, e_ndrhoa_rhoa, e_ndrhob, e_ndrhob_ndrhob, e_ndrhob_rhob, e_rhoa, &
5269 826 : e_rhoa_rhoa, e_rhob, e_rhob_rhob, norm_drhoa, norm_drhob, rhoa, rhob
5270 : TYPE(xc_derivative_type), POINTER :: deriv
5271 :
5272 826 : CALL timeset(routineN, handle)
5273 :
5274 826 : CALL cite_reference(Heyd2004)
5275 :
5276 826 : CALL section_vals_val_get(xwpbe_params, "SCALE_X", r_val=sx)
5277 826 : CALL section_vals_val_get(xwpbe_params, "SCALE_X0", r_val=sx0)
5278 826 : CALL section_vals_val_get(xwpbe_params, "OMEGA", r_val=omega)
5279 :
5280 : CALL xc_rho_set_get(rho_set, rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
5281 : norm_drhob=norm_drhob, local_bounds=bo, rho_cutoff=epsilon_rho, &
5282 826 : drho_cutoff=epsilon_norm_drho)
5283 826 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
5284 :
5285 826 : dummy => rhoa
5286 :
5287 826 : e_0 => dummy
5288 826 : e_rhoa => dummy
5289 826 : e_rhob => dummy
5290 826 : e_ndrhoa => dummy
5291 826 : e_ndrhob => dummy
5292 826 : e_rhoa_rhoa => dummy
5293 826 : e_rhob_rhob => dummy
5294 826 : e_ndrhoa_rhoa => dummy
5295 826 : e_ndrhob_rhob => dummy
5296 826 : e_ndrhoa_ndrhoa => dummy
5297 826 : e_ndrhob_ndrhob => dummy
5298 :
5299 826 : IF (order >= 0) THEN
5300 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
5301 826 : allocate_deriv=.TRUE.)
5302 826 : CALL xc_derivative_get(deriv, deriv_data=e_0)
5303 : END IF
5304 826 : IF (order >= 1 .OR. order == -1) THEN
5305 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa], &
5306 650 : allocate_deriv=.TRUE.)
5307 650 : CALL xc_derivative_get(deriv, deriv_data=e_rhoa)
5308 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob], &
5309 650 : allocate_deriv=.TRUE.)
5310 650 : CALL xc_derivative_get(deriv, deriv_data=e_rhob)
5311 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa], &
5312 650 : allocate_deriv=.TRUE.)
5313 650 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa)
5314 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob], &
5315 650 : allocate_deriv=.TRUE.)
5316 650 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhob)
5317 : END IF
5318 826 : IF (order >= 2 .OR. order == -2) THEN
5319 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhoa], &
5320 0 : allocate_deriv=.TRUE.)
5321 0 : CALL xc_derivative_get(deriv, deriv_data=e_rhoa_rhoa)
5322 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob, deriv_rhob], &
5323 0 : allocate_deriv=.TRUE.)
5324 0 : CALL xc_derivative_get(deriv, deriv_data=e_rhob_rhob)
5325 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa, deriv_rhoa], &
5326 0 : allocate_deriv=.TRUE.)
5327 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa_rhoa)
5328 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob, deriv_rhob], &
5329 0 : allocate_deriv=.TRUE.)
5330 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhob_rhob)
5331 : deriv => xc_dset_get_derivative(deriv_set, &
5332 0 : [deriv_norm_drhoa, deriv_norm_drhoa], allocate_deriv=.TRUE.)
5333 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa_ndrhoa)
5334 : deriv => xc_dset_get_derivative(deriv_set, &
5335 0 : [deriv_norm_drhob, deriv_norm_drhob], allocate_deriv=.TRUE.)
5336 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhob_ndrhob)
5337 : END IF
5338 826 : IF (order > 2 .OR. order < -2) THEN
5339 0 : CPABORT("derivatives bigger than 2 not implemented")
5340 : END IF
5341 :
5342 : !$OMP PARALLEL DEFAULT(NONE) &
5343 : !$OMP SHARED(npoints, order, rhoa, norm_drhoa, e_0, e_rhoa, e_ndrhoa) &
5344 : !$OMP SHARED(e_rhoa_rhoa, e_ndrhoa_rhoa, e_ndrhoa_ndrhoa, epsilon_rho) &
5345 : !$OMP SHARED(sx, sx0, omega) &
5346 : !$OMP SHARED(rhob, norm_drhob, e_rhob, e_ndrhob, e_rhob_rhob) &
5347 826 : !$OMP SHARED(e_ndrhob_rhob, e_ndrhob_ndrhob)
5348 :
5349 : !Call lsd_calc for alpha - and beta - spins
5350 :
5351 : CALL xwpbe_lsd_calc(npoints, order, rho=rhoa, norm_drho=norm_drhoa, &
5352 : e_0=e_0, e_rho=e_rhoa, e_ndrho=e_ndrhoa, e_rho_rho=e_rhoa_rhoa, &
5353 : e_ndrho_rho=e_ndrhoa_rhoa, e_ndrho_ndrho=e_ndrhoa_ndrhoa, &
5354 : epsilon_rho=epsilon_rho, &
5355 : sx=sx, sx0=sx0, omega=omega)
5356 : CALL xwpbe_lsd_calc(npoints, order, rho=rhob, norm_drho=norm_drhob, &
5357 : e_0=e_0, e_rho=e_rhob, e_ndrho=e_ndrhob, e_rho_rho=e_rhob_rhob, &
5358 : e_ndrho_rho=e_ndrhob_rhob, e_ndrho_ndrho=e_ndrhob_ndrhob, &
5359 : epsilon_rho=epsilon_rho, &
5360 : sx=sx, sx0=sx0, omega=omega)
5361 :
5362 : !$OMP END PARALLEL
5363 :
5364 826 : CALL timestop(handle)
5365 :
5366 826 : END SUBROUTINE xwpbe_lsd_eval
5367 :
5368 : ! **************************************************************************************************
5369 : !> \brief evaluates the screened hole averaged PBE exchange functional for lsd.
5370 : !> \param npoints ...
5371 : !> \param order degree of the derivative that should be evaluated,
5372 : !> if positive all the derivatives up to the given degree are evaluated,
5373 : !> if negative only the given degree is calculated
5374 : !> \param rho , ndrho: density and norm of the density gradient
5375 : !> \param norm_drho ...
5376 : !> \param e_0 ...
5377 : !> \param e_rho ...
5378 : !> \param e_ndrho ...
5379 : !> \param e_rho_rho ...
5380 : !> \param e_ndrho_rho ...
5381 : !> \param e_ndrho_ndrho ...
5382 : !> \param epsilon_rho ...
5383 : !> \param sx , sx0: scaling factor for omega!=0 and omega=0
5384 : !> \param sx0 ...
5385 : !> \param omega screening parameter
5386 : !> \par History
5387 : !> 05.2007 created [Manuel Guidon]
5388 : !> \author Manuel Guidon
5389 : !> \note
5390 : !> - The lsd part is calculated using the spin-scaling relations for the
5391 : !> exchange energy:
5392 : !>
5393 : !> Ex[na,nb] = 0.5 * Ex[2*na] + 0.5 * Ex[2*nb].
5394 : !>
5395 : !> - In order to avoid numerical instabilities, this routine calls different
5396 : !> subroutines. There are 4 routines for the case omega!=0 and 2 routines
5397 : !> for omega=0.
5398 : ! **************************************************************************************************
5399 1652 : SUBROUTINE xwpbe_lsd_calc(npoints, order, rho, norm_drho, e_0, e_rho, e_ndrho, &
5400 1652 : e_rho_rho, e_ndrho_rho, e_ndrho_ndrho, &
5401 : epsilon_rho, sx, sx0, omega)
5402 :
5403 : INTEGER, INTENT(in) :: npoints, order
5404 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: rho, norm_drho, e_0, e_rho, e_ndrho, &
5405 : e_rho_rho, e_ndrho_rho, e_ndrho_ndrho
5406 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, sx0, omega
5407 :
5408 : INTEGER :: ip
5409 : REAL(dp) :: e_0_temp, my_ndrho, my_rho
5410 : REAL(KIND=dp) :: ss, ss2, sscale, t1, t2, t3, t4, t5, t6, &
5411 : t7, t8, ww
5412 :
5413 : !$OMP DO
5414 :
5415 : DO ip = 1, npoints
5416 : !According to spin-scaling relation, we need twice the density and its gradient
5417 30077256 : my_rho = 2.0_dp*MAX(rho(ip), 0.0_dp)
5418 30077256 : IF (my_rho > epsilon_rho) THEN
5419 29920756 : my_ndrho = 2.0_dp*MAX(norm_drho(ip), 0.0_dp)
5420 :
5421 : !Do some precalculation in order to catch the correct branch afterwards
5422 29920756 : sscale = 1.0_dp
5423 29920756 : t1 = pi**2
5424 29920756 : t2 = t1*my_rho
5425 29920756 : t3 = t2**(0.1e1_dp/0.3e1_dp)
5426 29920756 : t4 = 0.1e1_dp/t3
5427 29920756 : t5 = omega*t4
5428 29920756 : ww = 0.6933612743506347048433524e0_dp*t5
5429 29920756 : t6 = my_ndrho*t4
5430 29920756 : t7 = 0.1e1_dp/my_rho
5431 29920756 : t8 = t7*sscale
5432 29920756 : ss = 0.3466806371753173524216762e0_dp*t6*t8
5433 29920756 : IF (ss > scutoff) THEN
5434 15559568 : ss2 = ss*ss
5435 15559568 : sscale = ((smax)*ss2 - (sconst))/(ss2*ss)
5436 : END IF
5437 29920756 : e_0_temp = 0.0_dp
5438 29920756 : IF (sx0 /= 0.0_dp) THEN
5439 : !original PBE hole
5440 23681377 : IF (ss*sscale > gcutoff) THEN
5441 : CALL xwpbe_lda_calc_0(e_0_temp, e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
5442 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
5443 23669043 : my_ndrho, sscale, sx0, order)
5444 : ELSE
5445 : CALL xwpbe_lda_calc_01(e_0_temp, e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
5446 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
5447 12334 : my_ndrho, sscale, sx0, order)
5448 : END IF
5449 : !According to spin-scaling relation, we need only half of the energy
5450 23681377 : e_0(ip) = e_0(ip) + 0.5_dp*e_0_temp
5451 : END IF
5452 29920756 : e_0_temp = 0.0_dp
5453 29920756 : IF (sx /= 0.0_dp) THEN
5454 7628183 : IF (ww < wcutoff .AND. ss*sscale > gcutoff) THEN
5455 : CALL xwpbe_lda_calc_1(e_0_temp, e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
5456 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
5457 6607400 : my_ndrho, omega, sscale, sx, order)
5458 6329 : ELSE IF (ww < wcutoff .AND. ss*sscale <= gcutoff) THEN
5459 : CALL xwpbe_lda_calc_2(e_0_temp, e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
5460 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
5461 6329 : my_ndrho, omega, sscale, sx, order)
5462 1014454 : ELSE IF (ww >= wcutoff .AND. ss*sscale > gcutoff) THEN
5463 : CALL xwpbe_lda_calc_3(e_0_temp, e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
5464 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
5465 1014454 : my_ndrho, omega, sscale, sx, order)
5466 : ELSE
5467 : CALL xwpbe_lda_calc_4(e_0_temp, e_rho(ip), e_ndrho(ip), e_rho_rho(ip), &
5468 : e_ndrho_rho(ip), e_ndrho_ndrho(ip), my_rho, &
5469 0 : my_ndrho, omega, sscale, sx, order)
5470 : END IF
5471 : !According to spin-scaling relation, we need only half of the energy
5472 : END IF
5473 29920756 : e_0(ip) = e_0(ip) + 0.5_dp*e_0_temp
5474 : END IF
5475 : END DO
5476 :
5477 : !$OMP END DO
5478 :
5479 1652 : END SUBROUTINE xwpbe_lsd_calc
5480 :
5481 : ! **************************************************************************************************
5482 : !> \brief These functions evaluate products exp(x)*Ei(x) and pi*exp(x)*erfc(sqrt(x)),
5483 : !> as well as their derivatives with respect to various combinations of
5484 : !> rho and norm_drho.
5485 : !> \param Q , dQrho, dQndrho, d2Qrhondrho :
5486 : !> Argument Q and derivatives with respect to various combinations of
5487 : !> rho and norm_drho
5488 : !> \return ...
5489 : !> \par History
5490 : !> 05.2007 created [Manuel Guidon]
5491 : !> \author Manuel Guidon
5492 : !> \note
5493 : !> - In order to avoid numerical instabilities, these routines use Taylor-
5494 : !> expansions for the above core-products for large arguments.
5495 : !> - When adapting this module for higher order derivatives, appropriate
5496 : !> functions have to be provided!
5497 : ! **************************************************************************************************
5498 260691134 : FUNCTION exei(Q)
5499 : REAL(dp), INTENT(IN) :: Q
5500 : REAL(dp) :: exei
5501 :
5502 260691134 : exei = 0.0_dp
5503 260691134 : IF (Q < expcutoff) THEN
5504 : !Use exact product
5505 243028238 : exei = EXP(Q)*expint(1, Q)
5506 : ELSE
5507 : !Use approximation
5508 17662896 : exei = (1._dp/Q)*(Q*Q + exei1*Q + exei2)/(Q*Q + exei3*Q + exei4)
5509 : END IF
5510 260691134 : END FUNCTION exei
5511 :
5512 : ! **************************************************************************************************
5513 : !> \brief ...
5514 : !> \param Q ...
5515 : !> \return ...
5516 : ! **************************************************************************************************
5517 59206236 : FUNCTION exer(Q)
5518 : REAL(dp), INTENT(IN) :: Q
5519 : REAL(dp) :: exer
5520 :
5521 : REAL(dp) :: Q3, Q5
5522 :
5523 59206236 : exer = 0.0_dp
5524 59206236 : IF (Q < expcutoff) THEN
5525 : !Use exact expression
5526 59206236 : exer = pi*EXP(Q)*erfc(SQRT(Q))
5527 : ELSE
5528 : !Use approximation
5529 0 : Q3 = Q*Q*Q
5530 0 : Q5 = Q3*Q*Q
5531 0 : exer = pi*(1.0_dp/SQRT(Q*pi) - 1.0_dp/(2.0_dp*SQRT(pi*Q3)) + 3.0_dp/(4.0_dp*(SQRT(pi*Q5))))
5532 : END IF
5533 59206236 : END FUNCTION exer
5534 :
5535 : ! **************************************************************************************************
5536 : !> \brief ...
5537 : !> \param Q ...
5538 : !> \param dQrho ...
5539 : !> \return ...
5540 : ! **************************************************************************************************
5541 75038722 : FUNCTION dexeirho(Q, dQrho)
5542 : REAL(dp), INTENT(IN) :: Q, dQrho
5543 : REAL(dp) :: dexeirho
5544 :
5545 75038722 : dexeirho = dQrho*(exei(Q) - 1.0_dp/Q)
5546 75038722 : END FUNCTION dexeirho
5547 :
5548 : ! **************************************************************************************************
5549 : !> \brief ...
5550 : !> \param Q ...
5551 : !> \param dQndrho ...
5552 : !> \return ...
5553 : ! **************************************************************************************************
5554 75038722 : FUNCTION dexeindrho(Q, dQndrho)
5555 : REAL(dp), INTENT(IN) :: Q, dQndrho
5556 : REAL(dp) :: dexeindrho
5557 :
5558 75038722 : dexeindrho = dQndrho*(exei(Q) - 1.0_dp/Q)
5559 75038722 : END FUNCTION dexeindrho
5560 :
5561 : ! **************************************************************************************************
5562 : !> \brief ...
5563 : !> \param Q ...
5564 : !> \param dQrho ...
5565 : !> \return ...
5566 : ! **************************************************************************************************
5567 16553861 : FUNCTION dexerrho(Q, dQrho)
5568 : REAL(dp), INTENT(IN) :: Q, dQrho
5569 : REAL(dp) :: dexerrho
5570 :
5571 16553861 : dexerrho = dQrho*exer(Q) - dQrho*rootpi/SQRT(Q)
5572 16553861 : END FUNCTION dexerrho
5573 :
5574 : ! **************************************************************************************************
5575 : !> \brief ...
5576 : !> \param Q ...
5577 : !> \param dQndrho ...
5578 : !> \return ...
5579 : ! **************************************************************************************************
5580 16553861 : FUNCTION dexerndrho(Q, dQndrho)
5581 : REAL(dp), INTENT(IN) :: Q, dQndrho
5582 : REAL(dp) :: dexerndrho
5583 :
5584 16553861 : dexerndrho = dQndrho*exer(Q) - dQndrho*rootpi/SQRT(Q)
5585 16553861 : END FUNCTION dexerndrho
5586 :
5587 : ! **************************************************************************************************
5588 : !> \brief ...
5589 : !> \param Q ...
5590 : !> \param dQrho ...
5591 : !> \param d2Qrhorho ...
5592 : !> \return ...
5593 : ! **************************************************************************************************
5594 0 : FUNCTION d2exeirhorho(Q, dQrho, d2Qrhorho)
5595 : REAL(dp), INTENT(IN) :: Q, dQrho, d2Qrhorho
5596 : REAL(dp) :: d2exeirhorho
5597 :
5598 : d2exeirhorho = exei(Q)*(d2Qrhorho + dQrho*dQrho) + &
5599 0 : 1.0_dp/(Q*Q)*(-Q*dQrho*dQrho - Q*d2Qrhorho + dQrho*dQrho)
5600 0 : END FUNCTION d2exeirhorho
5601 :
5602 : ! **************************************************************************************************
5603 : !> \brief ...
5604 : !> \param Q ...
5605 : !> \param dQrho ...
5606 : !> \param d2Qrhorho ...
5607 : !> \return ...
5608 : ! **************************************************************************************************
5609 0 : FUNCTION d2exerrhorho(Q, dQrho, d2Qrhorho)
5610 : REAL(dp), INTENT(IN) :: Q, dQrho, d2Qrhorho
5611 : REAL(dp) :: d2exerrhorho
5612 :
5613 : REAL(dp) :: pi12, Q12
5614 :
5615 0 : Q12 = SQRT(Q)
5616 0 : pi12 = rootpi
5617 :
5618 : d2exerrhorho = exer(Q)*(d2Qrhorho + dQrho*dQrho) - dQrho*dQrho/(pi12*Q12) + &
5619 0 : 0.5_dp*dQrho*dQrho/(pi12*Q*Q12) - d2Qrhorho/(pi12*Q12)
5620 0 : END FUNCTION d2exerrhorho
5621 :
5622 : ! **************************************************************************************************
5623 : !> \brief ...
5624 : !> \param Q ...
5625 : !> \param dQrho ...
5626 : !> \param dQndrho ...
5627 : !> \param d2Qrhondrho ...
5628 : !> \return ...
5629 : ! **************************************************************************************************
5630 0 : FUNCTION d2exeirhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
5631 : REAL(dp), INTENT(IN) :: Q, dQrho, dQndrho, d2Qrhondrho
5632 : REAL(dp) :: d2exeirhondrho
5633 :
5634 : d2exeirhondrho = exei(Q)*(d2Qrhondrho + dQrho*dQndrho) - &
5635 0 : 1.0_dp/Q*(dQrho*dQndrho + d2Qrhondrho) + 1.0_dp/(Q*Q)*dQrho*dQndrho
5636 0 : END FUNCTION d2exeirhondrho
5637 :
5638 : ! **************************************************************************************************
5639 : !> \brief ...
5640 : !> \param Q ...
5641 : !> \param dQrho ...
5642 : !> \param dQndrho ...
5643 : !> \param d2Qrhondrho ...
5644 : !> \return ...
5645 : ! **************************************************************************************************
5646 0 : FUNCTION d2exerrhondrho(Q, dQrho, dQndrho, d2Qrhondrho)
5647 : REAL(dp), INTENT(IN) :: Q, dQrho, dQndrho, d2Qrhondrho
5648 : REAL(dp) :: d2exerrhondrho
5649 :
5650 : REAL(dp) :: pi12, Q12
5651 :
5652 0 : Q12 = SQRT(Q)
5653 0 : pi12 = rootpi
5654 :
5655 : d2exerrhondrho = exer(Q)*(d2Qrhondrho + dQrho*dQndrho) - 1.0_dp/(pi12*Q12)*dQrho*dQndrho &
5656 0 : + 0.5_dp/(pi12*Q12*Q)*dQrho*dQndrho - 1.0_dp/(pi12*Q12)*d2Qrhondrho
5657 0 : END FUNCTION d2exerrhondrho
5658 :
5659 : ! **************************************************************************************************
5660 : !> \brief ...
5661 : !> \param Q ...
5662 : !> \param dQndrho ...
5663 : !> \param d2Qndrhondrho ...
5664 : !> \return ...
5665 : ! **************************************************************************************************
5666 0 : FUNCTION d2exeindrhondrho(Q, dQndrho, d2Qndrhondrho)
5667 : REAL(dp), INTENT(IN) :: Q, dQndrho, d2Qndrhondrho
5668 : REAL(dp) :: d2exeindrhondrho
5669 :
5670 : d2exeindrhondrho = exei(Q)*(d2Qndrhondrho + dQndrho*dQndrho) + &
5671 0 : 1.0_dp/(Q*Q)*(-Q*dQndrho*dQndrho - Q*d2Qndrhondrho + dQndrho*dQndrho)
5672 0 : END FUNCTION d2exeindrhondrho
5673 :
5674 : ! **************************************************************************************************
5675 : !> \brief ...
5676 : !> \param Q ...
5677 : !> \param dQndrho ...
5678 : !> \param d2Qndrhondrho ...
5679 : !> \return ...
5680 : ! **************************************************************************************************
5681 0 : FUNCTION d2exerndrhondrho(Q, dQndrho, d2Qndrhondrho)
5682 : REAL(dp), INTENT(IN) :: Q, dQndrho, d2Qndrhondrho
5683 : REAL(dp) :: d2exerndrhondrho
5684 :
5685 : REAL(dp) :: pi12, Q12
5686 :
5687 0 : Q12 = SQRT(Q)
5688 0 : pi12 = rootpi
5689 :
5690 : d2exerndrhondrho = exer(Q)*(d2Qndrhondrho + dQndrho*dQndrho) - dQndrho*dQndrho/(pi12*Q12) &
5691 0 : + 0.5_dp*dQndrho*dQndrho/(pi12*Q*Q12) - d2Qndrhondrho/(pi12*Q12)
5692 0 : END FUNCTION d2exerndrhondrho
5693 :
5694 : END MODULE xc_xwpbe
5695 :
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