Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief calculates the longrange part of Becke 88 exchange functional
10 : !> \par History
11 : !> 01.2008 created [mguidon]
12 : !> \author Manuel Guidon
13 : ! **************************************************************************************************
14 : MODULE xc_xbecke88_long_range
15 : USE bibliography, ONLY: Becke1988,&
16 : cite_reference
17 : USE cp_array_utils, ONLY: cp_3d_r_cp_type
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 xc_derivative_desc, ONLY: deriv_norm_drho,&
24 : deriv_norm_drhoa,&
25 : deriv_norm_drhob,&
26 : deriv_rho,&
27 : deriv_rhoa,&
28 : deriv_rhob
29 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
30 : xc_dset_get_derivative
31 : USE xc_derivative_types, ONLY: xc_derivative_get,&
32 : xc_derivative_type
33 : USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
34 : USE xc_rho_set_types, ONLY: xc_rho_set_get,&
35 : xc_rho_set_type
36 : #include "../base/base_uses.f90"
37 :
38 : IMPLICIT NONE
39 : PRIVATE
40 :
41 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
42 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_xbecke88_long_range'
43 : REAL(kind=dp), PARAMETER :: beta = 0.0042_dp
44 :
45 : PUBLIC :: xb88_lr_lda_info, xb88_lr_lsd_info, xb88_lr_lda_eval, xb88_lr_lsd_eval
46 : CONTAINS
47 :
48 : ! **************************************************************************************************
49 : !> \brief return various information on the functional
50 : !> \param reference string with the reference of the actual functional
51 : !> \param shortform string with the shortform of the functional name
52 : !> \param needs the components needed by this functional are set to
53 : !> true (does not set the unneeded components to false)
54 : !> \param max_deriv ...
55 : !> \par History
56 : !> 01.2008 created [mguidon]
57 : !> \author Manuel Guidon
58 : ! **************************************************************************************************
59 1576 : SUBROUTINE xb88_lr_lda_info(reference, shortform, needs, max_deriv)
60 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
61 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
62 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
63 :
64 1576 : IF (PRESENT(reference)) THEN
65 8 : reference = "A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}"
66 : END IF
67 1576 : IF (PRESENT(shortform)) THEN
68 8 : shortform = "Becke 1988 Exchange Functional (LDA)"
69 : END IF
70 1576 : IF (PRESENT(needs)) THEN
71 1568 : needs%rho = .TRUE.
72 1568 : needs%norm_drho = .TRUE.
73 : END IF
74 1576 : IF (PRESENT(max_deriv)) max_deriv = 3
75 :
76 1576 : END SUBROUTINE xb88_lr_lda_info
77 :
78 : ! **************************************************************************************************
79 : !> \brief return various information on the functional
80 : !> \param reference string with the reference of the actual functional
81 : !> \param shortform string with the shortform of the functional name
82 : !> \param needs the components needed by this functional are set to
83 : !> true (does not set the unneeded components to false)
84 : !> \param max_deriv ...
85 : !> \par History
86 : !> 01.2008 created [mguidon]
87 : !> \author Manuel Guidon
88 : ! **************************************************************************************************
89 57 : SUBROUTINE xb88_lr_lsd_info(reference, shortform, needs, max_deriv)
90 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
91 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
92 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
93 :
94 57 : IF (PRESENT(reference)) THEN
95 1 : reference = "A. Becke, Phys. Rev. A 38, 3098 (1988) {LSD version}"
96 : END IF
97 57 : IF (PRESENT(shortform)) THEN
98 1 : shortform = "Becke 1988 Exchange Functional (LSD)"
99 : END IF
100 57 : IF (PRESENT(needs)) THEN
101 56 : needs%rho_spin = .TRUE.
102 56 : needs%rho_spin_1_3 = .TRUE.
103 56 : needs%norm_drho_spin = .TRUE.
104 : END IF
105 57 : IF (PRESENT(max_deriv)) max_deriv = 3
106 :
107 57 : END SUBROUTINE xb88_lr_lsd_info
108 :
109 : ! **************************************************************************************************
110 : !> \brief evaluates the becke 88 longrange exchange functional for lda
111 : !> \param rho_set the density where you want to evaluate the functional
112 : !> \param deriv_set place where to store the functional derivatives (they are
113 : !> added to the derivatives)
114 : !> \param grad_deriv maximum degree of the derivative that should be evaluated
115 : !> \param xb88_lr_params input parameters (scaling)
116 : !> \par History
117 : !> 01.2008 created [mguidon]
118 : !> \author Manuel Guidon
119 : ! **************************************************************************************************
120 4552 : SUBROUTINE xb88_lr_lda_eval(rho_set, deriv_set, grad_deriv, xb88_lr_params)
121 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
122 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
123 : INTEGER, INTENT(in) :: grad_deriv
124 : TYPE(section_vals_type), POINTER :: xb88_lr_params
125 :
126 : CHARACTER(len=*), PARAMETER :: routineN = 'xb88_lr_lda_eval'
127 :
128 : INTEGER :: handle, npoints
129 : INTEGER, DIMENSION(2, 3) :: bo
130 : REAL(kind=dp) :: epsilon_rho, omega, sx
131 1138 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrho, &
132 1138 : e_ndrho_ndrho, e_ndrho_ndrho_ndrho, e_ndrho_ndrho_rho, e_ndrho_rho, e_ndrho_rho_rho, &
133 1138 : e_rho, e_rho_rho, e_rho_rho_rho, norm_drho, rho
134 : TYPE(xc_derivative_type), POINTER :: deriv
135 :
136 1138 : CALL timeset(routineN, handle)
137 :
138 1138 : CALL section_vals_val_get(xb88_lr_params, "scale_x", r_val=sx)
139 1138 : CALL section_vals_val_get(xb88_lr_params, "omega", r_val=omega)
140 :
141 1138 : CALL cite_reference(Becke1988)
142 :
143 : CALL xc_rho_set_get(rho_set, rho=rho, &
144 1138 : norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho)
145 1138 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
146 :
147 : ! meaningful default for the arrays we don't need: let us make compiler
148 : ! and debugger happy...
149 1138 : dummy => rho
150 :
151 1138 : e_0 => dummy
152 1138 : e_rho => dummy
153 1138 : e_ndrho => dummy
154 1138 : e_rho_rho => dummy
155 1138 : e_ndrho_rho => dummy
156 1138 : e_ndrho_ndrho => dummy
157 1138 : e_rho_rho_rho => dummy
158 1138 : e_ndrho_rho_rho => dummy
159 1138 : e_ndrho_ndrho_rho => dummy
160 1138 : e_ndrho_ndrho_ndrho => dummy
161 :
162 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
163 1138 : allocate_deriv=.TRUE.)
164 1138 : CALL xc_derivative_get(deriv, deriv_data=e_0)
165 1138 : IF (grad_deriv >= 1) THEN
166 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
167 1124 : allocate_deriv=.TRUE.)
168 1124 : CALL xc_derivative_get(deriv, deriv_data=e_rho)
169 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
170 1124 : allocate_deriv=.TRUE.)
171 1124 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
172 : END IF
173 1138 : IF (grad_deriv >= 2) THEN
174 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
175 264 : allocate_deriv=.TRUE.)
176 264 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
177 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho, deriv_rho], &
178 264 : allocate_deriv=.TRUE.)
179 264 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho)
180 : deriv => xc_dset_get_derivative(deriv_set, &
181 264 : [deriv_norm_drho, deriv_norm_drho], allocate_deriv=.TRUE.)
182 264 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho)
183 : END IF
184 1138 : IF (grad_deriv >= 3) THEN
185 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
186 0 : allocate_deriv=.TRUE.)
187 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
188 : deriv => xc_dset_get_derivative(deriv_set, &
189 0 : [deriv_norm_drho, deriv_rho, deriv_rho], allocate_deriv=.TRUE.)
190 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho_rho)
191 : deriv => xc_dset_get_derivative(deriv_set, &
192 0 : [deriv_norm_drho, deriv_norm_drho, deriv_rho], allocate_deriv=.TRUE.)
193 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_rho)
194 : deriv => xc_dset_get_derivative(deriv_set, &
195 0 : [deriv_norm_drho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.TRUE.)
196 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho)
197 : END IF
198 1138 : IF (grad_deriv > 3) THEN
199 0 : CPABORT("derivatives bigger than 3 not implemented")
200 : END IF
201 :
202 : !$OMP PARALLEL DEFAULT(NONE) &
203 : !$OMP SHARED(rho, norm_drho, e_0, e_rho, e_ndrho, e_rho_rho) &
204 : !$OMP SHARED(e_ndrho_rho, e_ndrho_ndrho, e_rho_rho_rho) &
205 : !$OMP SHARED(e_ndrho_rho_rho, e_ndrho_ndrho_rho) &
206 : !$OMP SHARED(e_ndrho_ndrho_ndrho, grad_deriv, npoints) &
207 1138 : !$OMP SHARED(epsilon_rho, sx, omega)
208 :
209 : CALL xb88_lr_lda_calc(rho=rho, norm_drho=norm_drho, &
210 : e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, e_rho_rho=e_rho_rho, &
211 : e_ndrho_rho=e_ndrho_rho, e_ndrho_ndrho=e_ndrho_ndrho, &
212 : e_rho_rho_rho=e_rho_rho_rho, e_ndrho_rho_rho=e_ndrho_rho_rho, &
213 : e_ndrho_ndrho_rho=e_ndrho_ndrho_rho, &
214 : e_ndrho_ndrho_ndrho=e_ndrho_ndrho_ndrho, grad_deriv=grad_deriv, &
215 : npoints=npoints, epsilon_rho=epsilon_rho, &
216 : sx=sx, omega=omega)
217 :
218 : !$OMP END PARALLEL
219 :
220 1138 : CALL timestop(handle)
221 1138 : END SUBROUTINE xb88_lr_lda_eval
222 :
223 : ! **************************************************************************************************
224 : !> \brief low level calculation of the becke 88 exchange functional for lda
225 : !> \param rho alpha or beta spin density
226 : !> \param norm_drho || grad rho ||
227 : !> \param e_0 adds to it the local value of the functional
228 : !> \param e_rho derivative of the functional wrt. to the variables
229 : !> named where the * is.
230 : !> \param e_ndrho ...
231 : !> \param e_rho_rho ...
232 : !> \param e_ndrho_rho ...
233 : !> \param e_ndrho_ndrho ...
234 : !> \param e_rho_rho_rho ...
235 : !> \param e_ndrho_rho_rho ...
236 : !> \param e_ndrho_ndrho_rho ...
237 : !> \param e_ndrho_ndrho_ndrho ...
238 : !> \param grad_deriv ...
239 : !> \param npoints ...
240 : !> \param epsilon_rho ...
241 : !> \param sx scaling-parameter for exchange
242 : !> \param omega parameter for erfc
243 : !> \par History
244 : !> 01.2008 created [mguidon]
245 : !> \author Manuel Guidon
246 : !> \note
247 : !> - Just took the lsd code and scaled rho and ndrho by 1/2 (e_0 with 2.0)
248 : !> - Derivatives higher than 1 not tested
249 : ! **************************************************************************************************
250 1138 : SUBROUTINE xb88_lr_lda_calc(rho, norm_drho, &
251 1138 : e_0, e_rho, e_ndrho, e_rho_rho, e_ndrho_rho, &
252 1138 : e_ndrho_ndrho, e_rho_rho_rho, e_ndrho_rho_rho, e_ndrho_ndrho_rho, &
253 1138 : e_ndrho_ndrho_ndrho, grad_deriv, npoints, epsilon_rho, sx, &
254 : omega)
255 : INTEGER, INTENT(in) :: npoints, grad_deriv
256 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_ndrho_ndrho_ndrho, &
257 : e_ndrho_ndrho_rho, e_ndrho_rho_rho, e_rho_rho_rho, e_ndrho_ndrho, e_ndrho_rho, e_rho_rho, &
258 : e_ndrho, e_rho, e_0
259 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(in) :: norm_drho, rho
260 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, omega
261 :
262 : INTEGER :: ii
263 : REAL(kind=dp) :: Cx, epsilon_rho43, my_epsilon_rho, my_ndrho, my_rho, t1, t10, t100, t1002, &
264 : t1009, t101, t1013, t103, t104, t1044, t105, t1069, t109, t1091, t11, t1102, t112, t113, &
265 : t1136, t1141, t1146, t1153, t1156, t116, t1163, t1167, t117, t1177, t118, t12, t122, &
266 : t1220, t126, t127, t128, t1284, t130, t132, t133, t1334, t1341, t1345, t135, t136, t137, &
267 : t1370, t1396, t140, t1400, t1404, t1405, t141, t1412, t143, t1449, t1456, t146, t1467, &
268 : t147, t1472, t148, t151, t155, t1553, t16, t168, t169, t17, t172, t173, t176, t177, t18, &
269 : t185, t186, t190, t196, t2, t200, t207, t21, t211, t212, t213
270 : REAL(kind=dp) :: t216, t219, t22, t221, t222, t225, t226, t23, t230, t231, t232, t233, t237, &
271 : t24, t241, t244, t245, t250, t251, t254, t255, t258, t259, t26, t264, t265, t27, t270, &
272 : t271, t28, t281, t284, t285, t289, t29, t293, t297, t3, t30, t304, t31, t311, t312, t313, &
273 : t316, t319, t321, t323, t325, t326, t328, t330, t335, t339, t34, t343, t346, t347, t351, &
274 : t354, t358, t36, t365, t368, t37, t372, t377, t38, t382, t383, t384, t39, t393, t397, &
275 : t40, t400, t401, t404, t405, t408, t41, t412, t413, t417, t418, t42, t428, t429, t43, &
276 : t435, t44, t451, t452, t455, t457, t46, t460, t462, t463, t464
277 : REAL(kind=dp) :: t465, t466, t467, t47, t470, t473, t478, t479, t48, t482, t486, t489, t49, &
278 : t492, t496, t5, t501, t502, t505, t508, t51, t513, t514, t519, t52, t521, t525, t526, &
279 : t529, t530, t533, t534, t536, t537, t539, t55, t562, t566, t570, t571, t572, t573, t574, &
280 : t575, t576, t580, t586, t59, t590, t6, t60, t601, t605, t606, t613, t624, t628, t632, &
281 : t639, t64, t640, t641, t657, t667, t669, t677, t68, t687, t69, t7, t71, t716, t72, t722, &
282 : t735, t739, t746, t75, t76, t769, t77, t79, t791, t793, t8, t838, t84, t842, t846, t85, &
283 : t857, t86, t860, t867, t87, t880, t90, t91, t933, t94, t95, t961
284 : REAL(kind=dp) :: t98, t99, xx
285 :
286 1138 : my_epsilon_rho = epsilon_rho
287 1138 : epsilon_rho43 = my_epsilon_rho**(4.0_dp/3.0_dp)
288 1138 : Cx = 1.5_dp*(3.0_dp/4.0_dp/pi)**(1.0_dp/3.0_dp)
289 :
290 : !$OMP DO
291 : DO ii = 1, npoints
292 : !! scale densities with 0.5 because code comes from LSD
293 21280328 : my_rho = rho(ii)*0.5_dp
294 21280328 : my_ndrho = norm_drho(ii)*0.5_dp
295 21280328 : IF (my_rho > my_epsilon_rho) THEN
296 19592540 : t1 = my_rho**(0.1e1_dp/0.3e1_dp)
297 19592540 : t2 = t1*my_rho
298 19592540 : t3 = 0.1e1_dp/t2
299 19592540 : xx = my_ndrho*MAX(t3, epsilon_rho43)
300 19592540 : t5 = my_ndrho**2
301 19592540 : t6 = beta*t5
302 19592540 : t7 = my_rho**2
303 19592540 : t8 = t1**2
304 19592540 : t10 = 0.1e1_dp/t8/t7
305 19592540 : t11 = beta*my_ndrho
306 19592540 : t12 = LOG(xx + SQRT(xx**0.2e1_dp + 0.1e1_dp))
307 19592540 : t16 = 0.10e1_dp + 0.60e1_dp*t11*t3*t12
308 19592540 : t17 = 0.1e1_dp/t16
309 19592540 : t18 = t10*t17
310 19592540 : t21 = 0.20e1_dp*Cx + 0.20e1_dp*t6*t18
311 19592540 : t22 = SQRT(t21)
312 19592540 : t23 = t22*t21
313 19592540 : t24 = my_rho*t23
314 19592540 : t26 = rootpi
315 19592540 : t27 = 0.1e1_dp/t26
316 19592540 : t28 = 0.1e1_dp/omega
317 19592540 : t29 = 0.1e1_dp/t22
318 19592540 : t30 = t28*t29
319 19592540 : t31 = t26*t1
320 19592540 : t34 = erf(0.3000000000e1_dp*t30*t31)
321 19592540 : t36 = omega*t22
322 19592540 : t37 = 0.1e1_dp/t1
323 19592540 : t38 = t27*t37
324 19592540 : t39 = omega**2
325 19592540 : t40 = 0.1e1_dp/t39
326 19592540 : t41 = 0.1e1_dp/t21
327 19592540 : t42 = t40*t41
328 19592540 : t43 = pi*t8
329 19592540 : t44 = t42*t43
330 19592540 : t46 = EXP(-0.8999999998e1_dp*t44)
331 19592540 : t47 = t39*t21
332 19592540 : t48 = 0.1e1_dp/pi
333 19592540 : t49 = 0.1e1_dp/t8
334 19592540 : t51 = t46 - 0.10e1_dp
335 19592540 : t52 = t48*t49*t51
336 19592540 : t55 = t46 - 0.15e1_dp - 0.5555555558e-1_dp*t47*t52
337 19592540 : t59 = t26*t34 + 0.3333333334e0_dp*t36*t38*t55
338 19592540 : t60 = t27*t59
339 :
340 : !! Multiply with 2.0 because it code comes from LSD
341 19592540 : e_0(ii) = e_0(ii) - 0.2222222224e0_dp*t24*omega*t60*sx*2.0_dp
342 :
343 19592540 : IF (grad_deriv >= 1) THEN
344 19163265 : t64 = t23*omega
345 19163265 : t68 = my_rho*t22*omega
346 19163265 : t69 = t7*my_rho
347 19163265 : t71 = 0.1e1_dp/t8/t69
348 19163265 : t72 = t71*t17
349 19163265 : t75 = t16**2
350 19163265 : t76 = 0.1e1_dp/t75
351 19163265 : t77 = t10*t76
352 19163265 : t79 = 0.1e1_dp/t1/t7
353 19163265 : t84 = 1 + t5*t10
354 19163265 : t85 = SQRT(t84)
355 19163265 : t86 = 0.1e1_dp/t85
356 19163265 : t87 = t71*t86
357 19163265 : t90 = -0.8000000000e1_dp*t11*t79*t12 - 0.8000000000e1_dp*t6*t87
358 19163265 : t91 = t77*t90
359 19163265 : t94 = -0.5333333333e1_dp*t6*t72 - 0.20e1_dp*t6*t91
360 19163265 : t95 = t60*t94
361 19163265 : t98 = omega*t27
362 19163265 : t99 = SQRT(0.3141592654e1_dp)
363 19163265 : t100 = 0.1e1_dp/t99
364 19163265 : t101 = t26*t100
365 19163265 : t103 = EXP(-0.9000000000e1_dp*t44)
366 19163265 : t104 = 0.1e1_dp/t23
367 19163265 : t105 = t28*t104
368 19163265 : t109 = t26*t49
369 : t112 = -0.1500000000e1_dp*t105*t31*t94 + 0.1000000000e1_dp*t30* &
370 19163265 : t109
371 19163265 : t113 = t103*t112
372 19163265 : t116 = omega*t29
373 19163265 : t117 = t116*t27
374 19163265 : t118 = t37*t55
375 19163265 : t122 = t27*t3
376 19163265 : t126 = t21**2
377 19163265 : t127 = 0.1e1_dp/t126
378 19163265 : t128 = t40*t127
379 19163265 : t130 = t128*t43*t94
380 19163265 : t132 = pi*t37
381 19163265 : t133 = t42*t132
382 19163265 : t135 = 0.8999999998e1_dp*t130 - 0.5999999999e1_dp*t133
383 19163265 : t136 = t135*t46
384 19163265 : t137 = t39*t94
385 19163265 : t140 = t8*my_rho
386 19163265 : t141 = 0.1e1_dp/t140
387 19163265 : t143 = t48*t141*t51
388 19163265 : t146 = t47*t48
389 19163265 : t147 = t49*t135
390 19163265 : t148 = t147*t46
391 : t151 = t136 - 0.5555555558e-1_dp*t137*t52 + 0.3703703705e-1_dp*t47 &
392 19163265 : *t143 - 0.5555555558e-1_dp*t146*t148
393 : t155 = REAL(2*t101*t113, KIND=dp) + 0.1666666667e0_dp*t117*t118*t94 - &
394 : 0.1111111111e0_dp*t36*t122*t55 + 0.3333333334e0_dp*t36*t38* &
395 19163265 : t151
396 :
397 : e_rho(ii) = e_rho(ii) + (-0.2222222224e0_dp*t64*t60 - 0.3333333336e0_dp*t68*t95 - &
398 19163265 : 0.2222222224e0_dp*t24*t98*t155)*sx
399 :
400 19163265 : t168 = 0.60e1_dp*beta*t3*t12 + 0.60e1_dp*t11*t10*t86
401 19163265 : t169 = t77*t168
402 19163265 : t172 = 0.40e1_dp*t11*t18 - 0.20e1_dp*t6*t169
403 19163265 : t173 = t60*t172
404 19163265 : t176 = pi*t100
405 19163265 : t177 = t176*t103
406 19163265 : t185 = t128*pi
407 19163265 : t186 = t8*t172
408 19163265 : t190 = t39*t172
409 : t196 = 0.8999999998e1_dp*t185*t186*t46 - 0.5555555558e-1_dp*t190 &
410 19163265 : *t52 - 0.5000000001e0_dp*t41*t172*t46
411 : t200 = -0.3000000000e1_dp*t177*t105*t1*t172 + 0.1666666667e0_dp* &
412 19163265 : t117*t118*t172 + 0.3333333334e0_dp*t36*t38*t196
413 :
414 : e_ndrho(ii) = e_ndrho(ii) + (-0.3333333336e0_dp*t68*t173 - 0.2222222224e0_dp*t24*t98 &
415 19163265 : *t200)*sx
416 :
417 : END IF
418 19592540 : IF (grad_deriv >= 2) THEN
419 1700712 : t207 = t27*t155
420 1700712 : t211 = my_rho*t29*omega
421 1700712 : t212 = t94**2
422 1700712 : t213 = t60*t212
423 1700712 : t216 = t207*t94
424 1700712 : t219 = t7**2
425 1700712 : t221 = 0.1e1_dp/t8/t219
426 1700712 : t222 = t221*t17
427 1700712 : t225 = t71*t76
428 1700712 : t226 = t225*t90
429 1700712 : t230 = 0.1e1_dp/t75/t16
430 1700712 : t231 = t10*t230
431 1700712 : t232 = t90**2
432 1700712 : t233 = t231*t232
433 1700712 : t237 = 0.1e1_dp/t1/t69
434 1700712 : t241 = t221*t86
435 1700712 : t244 = t5**2
436 1700712 : t245 = beta*t244
437 1700712 : t250 = 0.1e1_dp/t85/t84
438 1700712 : t251 = 0.1e1_dp/t1/t219/t69*t250
439 : t254 = 0.1866666667e2_dp*t11*t237*t12 + 0.4000000000e2_dp*t6*t241 &
440 1700712 : - 0.1066666667e2_dp*t245*t251
441 1700712 : t255 = t77*t254
442 : t258 = 0.1955555555e2_dp*t6*t222 + 0.1066666667e2_dp*t6*t226 + 0.40e1_dp &
443 1700712 : *t6*t233 - 0.20e1_dp*t6*t255
444 1700712 : t259 = t60*t258
445 1700712 : t264 = 0.9000000000e1_dp*t130 - 0.6000000000e1_dp*t133
446 1700712 : t265 = t264*t103
447 1700712 : t270 = 0.1e1_dp/t22/t126
448 1700712 : t271 = t28*t270
449 1700712 : t281 = t26*t141
450 : t284 = 0.2250000000e1_dp*t271*t31*t212 - 0.1000000000e1_dp*t105* &
451 : t109*t94 - 0.1500000000e1_dp*t105*t31*t258 - 0.6666666667e0_dp &
452 1700712 : *t30*t281
453 1700712 : t285 = t103*t284
454 1700712 : t289 = omega*t104*t27
455 1700712 : t293 = t3*t55
456 1700712 : t297 = t37*t151
457 1700712 : t304 = t27*t79
458 1700712 : t311 = t126*t21
459 1700712 : t312 = 0.1e1_dp/t311
460 1700712 : t313 = t40*t312
461 1700712 : t316 = 0.1800000000e2_dp*t313*t43*t212
462 1700712 : t319 = 0.1200000000e2_dp*t128*t132*t94
463 1700712 : t321 = t128*t43*t258
464 1700712 : t323 = pi*t3
465 1700712 : t325 = 0.2000000000e1_dp*t42*t323
466 1700712 : t326 = -t316 + t319 + 0.8999999998e1_dp*t321 + t325
467 1700712 : t328 = t135**2
468 1700712 : t330 = t39*t258
469 1700712 : t335 = t137*t48
470 1700712 : t339 = t48*t10*t51
471 1700712 : t343 = t141*t135*t46
472 1700712 : t346 = t49*t326
473 1700712 : t347 = t346*t46
474 1700712 : t351 = t49*t328*t46
475 : t354 = t326*t46 + t328*t46 - 0.5555555558e-1_dp*t330*t52 + 0.7407407410e-1_dp &
476 : *t137*t143 - 0.1111111112e0_dp*t335*t148 - 0.6172839508e-1_dp &
477 : *t47*t339 + 0.7407407410e-1_dp*t146*t343 - 0.5555555558e-1_dp &
478 1700712 : *t146*t347 - 0.5555555558e-1_dp*t146*t351
479 : t358 = REAL(2*t101*t265*t112, KIND=dp) + REAL(2*t101*t285, KIND=dp) - 0.8333333335e-1_dp &
480 : *t289*t118*t212 - 0.1111111111e0_dp*t117*t293*t94 &
481 : + 0.3333333334e0_dp*t117*t297*t94 + 0.1666666667e0_dp*t117* &
482 : t118*t258 + 0.1481481481e0_dp*t36*t304*t55 - 0.2222222222e0_dp* &
483 1700712 : t36*t122*t151 + 0.3333333334e0_dp*t36*t38*t354
484 :
485 : e_rho_rho(ii) = e_rho_rho(ii) + (-0.6666666672e0_dp*t36*t95 - 0.4444444448e0_dp*t64*t207 - &
486 : 0.1666666668e0_dp*t211*t213 - 0.6666666672e0_dp*t68*t216 - 0.3333333336e0_dp &
487 1700712 : *t68*t259 - 0.2222222224e0_dp*t24*t98*t358)*sx
488 :
489 1700712 : t365 = t27*t200
490 1700712 : t368 = t94*t172
491 1700712 : t372 = t365*t94
492 1700712 : t377 = t225*t168
493 1700712 : t382 = t6*t10
494 1700712 : t383 = t230*t90
495 1700712 : t384 = t383*t168
496 1700712 : t393 = beta*t5*my_ndrho
497 1700712 : t397 = 0.1e1_dp/t1/t219/t7*t250
498 : t400 = -0.8000000000e1_dp*beta*t79*t12 - 0.2400000000e2_dp*t11* &
499 1700712 : t87 + 0.8000000000e1_dp*t393*t397
500 1700712 : t401 = t77*t400
501 : t404 = -0.1066666667e2_dp*t11*t72 + 0.5333333333e1_dp*t6*t377 - 0.40e1_dp &
502 1700712 : *t11*t91 + 0.40e1_dp*t382*t384 - 0.20e1_dp*t6*t401
503 1700712 : t405 = t60*t404
504 1700712 : t408 = t207*t172
505 1700712 : t412 = t26*pi*t100
506 1700712 : t413 = t412*t128
507 1700712 : t417 = t271*t26
508 1700712 : t418 = t1*t94
509 : t428 = 0.2250000000e1_dp*t417*t418*t172 - 0.1500000000e1_dp*t105 &
510 1700712 : *t31*t404 - 0.5000000000e0_dp*t105*t109*t172
511 1700712 : t429 = t103*t428
512 1700712 : t435 = t37*t196
513 1700712 : t451 = t313*pi
514 1700712 : t452 = t8*t94
515 1700712 : t455 = 0.1800000000e2_dp*t451*t452*t172
516 1700712 : t457 = t128*t43*t404
517 1700712 : t460 = t128*t132*t172
518 1700712 : t462 = -t455 + 0.8999999998e1_dp*t457 + 0.5999999999e1_dp*t460
519 1700712 : t463 = t462*t46
520 1700712 : t464 = t135*t40
521 1700712 : t465 = t464*t127
522 1700712 : t466 = t172*t46
523 1700712 : t467 = t43*t466
524 1700712 : t470 = t39*t404
525 1700712 : t473 = t94*t127
526 1700712 : t478 = 0.1e1_dp/my_rho
527 1700712 : t479 = t41*t478
528 1700712 : t482 = t190*t48
529 1700712 : t486 = t49*t462*t46
530 1700712 : t489 = t41*t135
531 : t492 = t463 + 0.8999999998e1_dp*t465*t467 - 0.5555555558e-1_dp*t470 &
532 : *t52 - 0.5000000001e0_dp*t473*t466 + 0.3703703705e-1_dp*t190*t143 &
533 : + 0.3333333334e0_dp*t479*t466 - 0.5555555558e-1_dp*t482*t148 &
534 1700712 : - 0.5555555558e-1_dp*t146*t486 - 0.5000000001e0_dp*t489*t466
535 : t496 = 0.1800000000e2_dp*t413*t186*t113 + REAL(2*t101*t429, KIND=dp) &
536 : - 0.8333333335e-1_dp*t289*t118*t368 + 0.1666666667e0_dp*t117*t435 &
537 : *t94 + 0.1666666667e0_dp*t117*t118*t404 - 0.5555555555e-1_dp &
538 : *t117*t293*t172 - 0.1111111111e0_dp*t36*t122*t196 + 0.1666666667e0_dp &
539 1700712 : *t117*t297*t172 + 0.3333333334e0_dp*t36*t38*t492
540 :
541 : e_ndrho_rho(ii) = e_ndrho_rho(ii) + (-0.3333333336e0_dp*t36*t173 - 0.2222222224e0_dp*t64*t365 - &
542 : 0.1666666668e0_dp*t211*t60*t368 - 0.3333333336e0_dp*t68*t372 &
543 : - 0.3333333336e0_dp*t68*t405 - 0.3333333336e0_dp*t68*t408 - 0.2222222224e0_dp &
544 1700712 : *t24*t98*t496)*sx
545 :
546 1700712 : t501 = t172**2
547 1700712 : t502 = t60*t501
548 1700712 : t505 = t365*t172
549 1700712 : t508 = beta*t10
550 1700712 : t513 = t168**2
551 1700712 : t514 = t231*t513
552 1700712 : t519 = t219*my_rho
553 1700712 : t521 = 0.1e1_dp/t1/t519
554 1700712 : t525 = 0.120e2_dp*t508*t86 - 0.60e1_dp*t6*t521*t250
555 1700712 : t526 = t77*t525
556 : t529 = 0.40e1_dp*t508*t17 - 0.80e1_dp*t11*t169 + 0.40e1_dp*t6*t514 &
557 1700712 : - 0.20e1_dp*t6*t526
558 1700712 : t530 = t60*t529
559 1700712 : t533 = pi**2
560 1700712 : t534 = t533*t100
561 1700712 : t536 = 0.1e1_dp/t39/omega
562 1700712 : t537 = t534*t536
563 1700712 : t539 = 0.1e1_dp/t22/t311
564 1700712 : t562 = t8*t501
565 1700712 : t566 = t8*t529
566 1700712 : t570 = t39**2
567 1700712 : t571 = 0.1e1_dp/t570
568 1700712 : t572 = t126**2
569 1700712 : t573 = 0.1e1_dp/t572
570 1700712 : t574 = t571*t573
571 1700712 : t575 = t574*t533
572 1700712 : t576 = t2*t501
573 1700712 : t580 = t39*t529
574 : t586 = -0.2250000000e2_dp*t451*t562*t46 + 0.8999999998e1_dp*t185 &
575 : *t566*t46 + 0.8099999996e2_dp*t575*t576*t46 - 0.5555555558e-1_dp &
576 1700712 : *t580*t52 - 0.5000000001e0_dp*t41*t529*t46
577 : t590 = -0.2700000000e2_dp*t537*t539*my_rho*t501*t103 + 0.4500000000e1_dp &
578 : *t177*t271*t1*t501 - 0.3000000000e1_dp*t177*t105* &
579 : t1*t529 - 0.8333333335e-1_dp*t289*t118*t501 + 0.3333333334e0_dp &
580 : *t117*t435*t172 + 0.1666666667e0_dp*t117*t118*t529 + 0.3333333334e0_dp &
581 1700712 : *t36*t38*t586
582 :
583 : e_ndrho_ndrho(ii) = e_ndrho_ndrho(ii) + (-0.1666666668e0_dp*t211*t502 - 0.6666666672e0_dp*t68*t505 &
584 : - 0.3333333336e0_dp*t68*t530 - 0.2222222224e0_dp*t24*t98*t590) &
585 1700712 : *sx
586 :
587 : END IF
588 19592540 : IF (grad_deriv >= 3) THEN
589 0 : t601 = t27*t358
590 0 : t605 = my_rho*t104*omega
591 0 : t606 = t212*t94
592 0 : t613 = t94*t258
593 0 : t624 = 0.1e1_dp/t8/t519
594 0 : t628 = t221*t76
595 0 : t632 = t71*t230
596 0 : t639 = t75**2
597 0 : t640 = 0.1e1_dp/t639
598 0 : t641 = t10*t640
599 0 : t657 = t219**2
600 0 : t667 = t84**2
601 0 : t669 = 0.1e1_dp/t85/t667
602 : t677 = -0.9125925923e2_dp*t6*t624*t17 - 0.5866666667e2_dp*t6*t628 &
603 : *t90 - 0.3200000001e2_dp*t6*t632*t232 + 0.1600000000e2_dp*t6 &
604 : *t225*t254 - 0.120e2_dp*t6*t641*t232*t90 + 0.120e2_dp*t382 &
605 : *t383*t254 - 0.20e1_dp*t6*t77*(-0.6222222223e2_dp*t11/t1/ &
606 : t219*t12 - 0.2115555556e3_dp*t6*t624*t86 + 0.1315555556e3_dp* &
607 : t245/t1/t657*t250 - 0.4266666668e2_dp*beta*t244*t5/t657 &
608 0 : /t69*t669)
609 0 : t687 = t28*t539
610 0 : t716 = t264**2
611 0 : t722 = omega*t270*t27
612 0 : t735 = t79*t55
613 0 : t739 = t3*t151
614 0 : t746 = t37*t354
615 0 : t769 = t40*t573
616 : t791 = 0.5400000000e2_dp*t769*t43*t606 - 0.3600000000e2_dp*t313* &
617 : t132*t212 - 0.5400000000e2_dp*t451*t452*t258 - 0.6000000000e1_dp &
618 : *t128*t323*t94 + 0.1800000000e2_dp*t128*t132*t258 + 0.8999999998e1_dp &
619 0 : *t128*t43*t677 - 0.2666666667e1_dp*t42*pi*t79
620 0 : t793 = t328*t135
621 : t838 = REAL(3*t326*t135*t46, KIND=dp) + REAL(t791*t46, KIND=dp) + REAL(t793* &
622 : t46, KIND=dp) - 0.5555555558e-1_dp*t39*t677*t52 + 0.1111111112e0_dp*t330 &
623 : *t143 - 0.1666666668e0_dp*t330*t48*t148 - 0.1851851853e0_dp*t137 &
624 : *t339 + 0.2222222223e0_dp*t335*t343 - 0.1666666668e0_dp*t335* &
625 : t347 - 0.1666666668e0_dp*t335*t351 + 0.1646090535e0_dp*t47*t48 &
626 : *t71*t51 - 0.1851851853e0_dp*REAL(t146, KIND=dp)*REAL(t10, KIND=dp)*REAL(t135, KIND=dp) &
627 : *REAL(t46, KIND=dp) + 0.1111111112e0_dp*REAL(t146, KIND=dp)*REAL(t141, KIND=dp)*REAL(t326, KIND=dp) &
628 : *REAL(t46, KIND=dp) + 0.1111111112e0_dp*REAL(t146, KIND=dp)*REAL(t141, KIND=dp)*REAL(t328, KIND=dp) &
629 : *REAL(t46, KIND=dp) - 0.5555555558e-1_dp*REAL(t146, KIND=dp)*REAL(t49, KIND=dp)*REAL(t791, KIND=dp) &
630 : *REAL(t46, KIND=dp) - 0.1666666668e0_dp*REAL(t146, KIND=dp)*REAL(t346, KIND=dp)*REAL(t136, KIND=dp) &
631 : - 0.5555555558e-1_dp*REAL(t146, KIND=dp)*REAL(t49, KIND=dp)*REAL(t793, KIND=dp)* &
632 0 : REAL(t46, KIND=dp)
633 : t842 = 0.2e1_dp*t101*(-t316 + t319 + 0.9000000000e1_dp*t321 + t325) &
634 : *t103*t112 + 0.2e1_dp*t101*t103*(-0.5625000000e1_dp*t687*t31 &
635 : *t606 + 0.2250000000e1_dp*t271*t109*t212 + 0.6750000000e1_dp* &
636 : t417*t418*t258 + 0.1000000000e1_dp*t105*t281*t94 - 0.1500000000e1_dp &
637 : *t105*t109*t258 - 0.1500000000e1_dp*t105*t31*t677 &
638 : + 0.1111111111e1_dp*t30*t26*t10) + 0.4e1_dp*t101*t265*t284 + &
639 : 0.2e1_dp*t101*t716*t103*t112 + 0.1250000000e0_dp*t722*t118 &
640 : *t606 + 0.8333333333e-1_dp*t289*t293*t212 - 0.2500000000e0_dp*t289 &
641 : *t297*t212 - 0.2500000000e0_dp*t289*t118*t613 + 0.2222222222e0_dp &
642 : *t117*t735*t94 - 0.3333333333e0_dp*t117*t739*t94 - &
643 : 0.1666666667e0_dp*t117*t293*t258 + 0.5000000001e0_dp*t117*t746 &
644 : *t94 + 0.5000000001e0_dp*t117*t297*t258 + 0.1666666667e0_dp*t117 &
645 : *t118*t677 - 0.3456790122e0_dp*t36*t27*t237*t55 + 0.4444444444e0_dp &
646 : *t36*t304*t151 - 0.3333333333e0_dp*t36*t122*t354 &
647 0 : + 0.3333333334e0_dp*t36*t38*t838
648 : t846 = -0.5000000004e0_dp*t116*t213 - 0.2000000001e1_dp*t36*t216 &
649 : - 0.1000000001e1_dp*t36*t259 - 0.6666666672e0_dp*t64*t601 + 0.8333333340e-1_dp &
650 : *t605*t60*t606 - 0.5000000004e0_dp*t211*t207*t212 &
651 : - 0.5000000004e0_dp*t211*t60*t613 - 0.1000000001e1_dp*t68* &
652 : t601*t94 - 0.1000000001e1_dp*t68*t207*t258 - 0.3333333336e0_dp* &
653 0 : t68*t60*t677 - 0.2222222224e0_dp*t24*t98*t842
654 :
655 0 : e_rho_rho_rho(ii) = e_rho_rho_rho(ii) + t846*sx
656 :
657 0 : t857 = t27*t496
658 0 : t860 = t212*t172
659 0 : t867 = t94*t404
660 0 : t880 = t258*t172
661 : t933 = 0.3911111110e2_dp*t11*t222 - 0.1955555555e2_dp*t6*t628*t168 &
662 : + 0.2133333334e2_dp*t11*t226 - 0.2133333334e2_dp*t6*t71*t384 &
663 : + 0.1066666667e2_dp*t6*t225*t400 + 0.80e1_dp*t11*t233 - 0.120e2_dp &
664 : *t382*t640*t232*t168 + 0.80e1_dp*t382*t383*t400 - 0.40e1_dp &
665 : *t11*t255 + 0.40e1_dp*t382*t230*t254*t168 - 0.20e1_dp* &
666 : t6*t77*(0.1866666667e2_dp*beta*t237*t12 + 0.9866666667e2_dp* &
667 : t11*t241 - 0.8266666668e2_dp*t393*t251 + 0.3200000001e2_dp*beta &
668 0 : *t244*my_ndrho/t657/t7*t669)
669 0 : t961 = t687*t26
670 0 : t1002 = t3*t196
671 : t1009 = 0.2e1_dp*t101*(-t455 + 0.9000000000e1_dp*t457 + 0.6000000000e1_dp &
672 : *t460)*t103*t112 + 0.1800000000e2_dp*t412*t264*t40*t127 &
673 : *t8*t172*t103*t112 + 0.2e1_dp*t101*t265*t428 + 0.1800000000e2_dp &
674 : *t413*t186*t285 + 0.2e1_dp*t101*t103*(-0.5625000000e1_dp &
675 : *t961*t1*t212*t172 + 0.4500000000e1_dp*t417*t418*t404 &
676 : + 0.1500000000e1_dp*t417*t49*t94*t172 - 0.1000000000e1_dp* &
677 : t105*t109*t404 + 0.2250000000e1_dp*t417*t1*t258*t172 - 0.1500000000e1_dp &
678 : *t105*t31*t933 + 0.3333333334e0_dp*t105*t281* &
679 : t172) + 0.1250000000e0_dp*t722*t118*t860 - 0.8333333335e-1_dp*t289 &
680 : *t435*t212 - 0.1666666667e0_dp*t289*t118*t867 + 0.5555555555e-1_dp &
681 : *t289*t293*t368 - 0.1111111111e0_dp*t117*t1002*t94 &
682 0 : - 0.1111111111e0_dp*t117*t293*t404
683 0 : t1013 = t37*t492
684 0 : t1044 = t769*pi
685 : t1069 = 0.5400000000e2_dp*t1044*t8*t212*t172 - 0.3600000000e2_dp &
686 : *t451*t452*t404 - 0.2400000000e2_dp*t451*t37*t94*t172 + &
687 : 0.1200000000e2_dp*t128*t132*t404 - 0.1800000000e2_dp*t451*t8* &
688 : t258*t172 + 0.8999999998e1_dp*t128*t43*t933 - 0.2000000000e1_dp &
689 0 : *t128*t323*t172
690 0 : t1091 = t127*t172*t46
691 : t1102 = t1069*t46 + 0.8999999998e1_dp*t326*t40*t127*t467 + REAL(2 &
692 : *t136*t462, KIND=dp) + 0.8999999998e1_dp*t328*t40*t127*t467 - &
693 : 0.5555555558e-1_dp*t39*t933*t52 - 0.5000000001e0_dp*t258*t127 &
694 : *t466 + 0.7407407410e-1_dp*t470*t143 + 0.6666666668e0_dp*t94*t478 &
695 : *t1091 - 0.1111111112e0_dp*t470*t48*t148 - 0.1111111112e0_dp &
696 0 : *t335*t486 - 0.1000000001e1_dp*t94*t135*t1091
697 : t1136 = -0.6172839508e-1_dp*t190*t339 - 0.5555555556e0_dp*t41/t7 &
698 : *t466 + 0.7407407410e-1_dp*t482*t343 + 0.7407407410e-1_dp*t146* &
699 : t141*t462*t46 + 0.6666666668e0_dp*t479*t135*t172*t46 - 0.5555555558e-1_dp &
700 : *t482*t347 - 0.5555555558e-1_dp*t146*t49*t1069 &
701 : *t46 - 0.5000000001e0_dp*t41*t326*t466 - 0.5555555558e-1_dp*t482 &
702 : *t351 - 0.1111111112e0_dp*t146*t147*t463 - 0.5000000001e0_dp* &
703 0 : t41*t328*t466
704 : t1141 = -0.1666666667e0_dp*t289*t297*t368 + 0.3333333334e0_dp*t117 &
705 : *t1013*t94 + 0.3333333334e0_dp*t117*t297*t404 - 0.8333333335e-1_dp &
706 : *t289*t118*t880 + 0.1666666667e0_dp*t117*t435*t258 + &
707 : 0.1666666667e0_dp*t117*t118*t933 + 0.7407407405e-1_dp*t117*t735 &
708 : *t172 + 0.1481481481e0_dp*t36*t304*t196 - 0.1111111111e0_dp* &
709 : t117*t739*t172 - 0.2222222222e0_dp*t36*t122*t492 + 0.1666666667e0_dp &
710 : *t117*t746*t172 + 0.3333333334e0_dp*t36*t38*(t1102 &
711 0 : + t1136)
712 : t1146 = -0.3333333336e0_dp*t117*t59*t94*t172 - 0.6666666672e0_dp &
713 : *t36*t372 - 0.6666666672e0_dp*t36*t405 - 0.6666666672e0_dp*t36 &
714 : *t408 - 0.4444444448e0_dp*t64*t857 + 0.8333333340e-1_dp*t605*t60 &
715 : *t860 - 0.1666666668e0_dp*t211*t365*t212 - 0.3333333336e0_dp* &
716 : t211*t60*t867 - 0.3333333336e0_dp*t211*t207*t368 - 0.6666666672e0_dp &
717 : *t68*t857*t94 - 0.6666666672e0_dp*t68*t207*t404 - 0.1666666668e0_dp &
718 : *t211*t60*t880 - 0.3333333336e0_dp*t68*t365* &
719 : t258 - 0.3333333336e0_dp*t68*t60*t933 - 0.3333333336e0_dp*t68* &
720 0 : t601*t172 - 0.2222222224e0_dp*t24*t98*(t1009 + t1141)
721 :
722 0 : e_ndrho_rho_rho(ii) = e_ndrho_rho_rho(ii) + t1146*sx
723 :
724 0 : t1153 = t27*t590
725 0 : t1156 = t94*t501
726 0 : t1163 = t404*t172
727 0 : t1167 = t94*t529
728 0 : t1177 = beta*t71
729 : t1220 = -0.1066666667e2_dp*t1177*t17 + 0.2133333334e2_dp*t11*t377 &
730 : - 0.1066666667e2_dp*t6*t632*t513 + 0.5333333333e1_dp*t6*t225 &
731 : *t525 - 0.40e1_dp*t508*t76*t90 + 0.160e2_dp*t11*t10*t384 - &
732 : 0.80e1_dp*t11*t401 - 0.120e2_dp*t382*t640*t90*t513 + 0.80e1_dp &
733 : *t382*t230*t400*t168 + 0.40e1_dp*t382*t383*t525 - 0.20e1_dp &
734 : *t6*t77*(-0.3200000000e2_dp*t1177*t86 + 0.4800000000e2_dp*t6 &
735 0 : *t397 - 0.2400000000e2_dp*t245/t657/my_rho*t669)
736 0 : t1284 = t37*t586
737 : t1334 = 0.5400000000e2_dp*t1044*t452*t501 - 0.3600000000e2_dp*t451 &
738 : *t8*t404*t172 - 0.1800000000e2_dp*t451*t452*t529 + 0.8999999998e1_dp &
739 : *t128*t43*t1220 - 0.1200000000e2_dp*t313*t132*t501 &
740 0 : + 0.5999999999e1_dp*t128*t132*t529
741 0 : t1341 = t501*t46
742 0 : t1345 = t529*t46
743 0 : t1370 = t40*pi
744 : t1396 = t1334*t46 + 0.1800000000e2_dp*t462*t40*t127*t467 - 0.2250000000e2_dp &
745 : *t464*t312*t43*t1341 + 0.8999999998e1_dp*t465 &
746 : *t43*t1345 - 0.1000000000e1_dp*t404*t127*t466 + 0.8099999996e2_dp &
747 : *t135*t571*t573*t533*t2*t1341 - 0.5555555558e-1_dp*t39 &
748 : *t1220*t52 - 0.5000000001e0_dp*t473*t1345 + 0.3333333334e0_dp* &
749 : t479*t1345 + 0.1000000000e1_dp*t94*t312*t1341 - 0.4500000000e1_dp &
750 : *t94*t573*t501*t1370*t8*t46 + 0.3703703705e-1_dp*t580 &
751 : *t143 + 0.3000000000e1_dp*t312*t37*t501*t1370*t46 - 0.5555555558e-1_dp &
752 : *t580*t48*t148 - 0.1111111112e0_dp*t482*t486 - 0.5555555558e-1_dp &
753 : *t146*t49*t1334*t46 - 0.1000000000e1_dp*t41* &
754 0 : t462*t466 - 0.5000000001e0_dp*t489*t1345
755 : t1400 = -0.3600000000e2_dp*t412*t313*t562*t113 + 0.1800000000e2_dp &
756 : *t413*t566*t113 + 0.3600000000e2_dp*t413*t186*t429 + 0.1620000000e3_dp &
757 : *t26*t533*t100*t574*t576*t113 + 0.2e1_dp*t101 &
758 : *t103*(-0.5625000000e1_dp*t961*t418*t501 + 0.4500000000e1_dp &
759 : *t417*t1*t404*t172 + 0.2250000000e1_dp*t417*t418*t529 - &
760 : 0.1500000000e1_dp*t105*t31*t1220 + 0.7500000000e0_dp*t271*t109 &
761 : *t501 - 0.5000000000e0_dp*t105*t109*t529) + 0.1250000000e0_dp* &
762 : t722*t118*t1156 - 0.1666666667e0_dp*t289*t435*t368 - 0.1666666667e0_dp &
763 : *t289*t118*t1163 - 0.8333333335e-1_dp*t289*t118*t1167 &
764 : + 0.1666666667e0_dp*t117*t1284*t94 + 0.3333333334e0_dp*t117 &
765 : *t435*t404 + 0.1666666667e0_dp*t117*t118*t1220 + 0.2777777778e-1_dp &
766 : *t289*t293*t501 - 0.1111111111e0_dp*t117*t1002*t172 &
767 : - 0.5555555555e-1_dp*t117*t293*t529 - 0.1111111111e0_dp*t36*t122 &
768 : *t586 - 0.8333333335e-1_dp*t289*t297*t501 + 0.3333333334e0_dp &
769 : *t117*t1013*t172 + 0.1666666667e0_dp*t117*t297*t529 + 0.3333333334e0_dp &
770 0 : *t36*t38*t1396
771 : t1404 = -0.1666666668e0_dp*t116*t502 - 0.6666666672e0_dp*t36*t505 &
772 : - 0.3333333336e0_dp*t36*t530 - 0.2222222224e0_dp*t64*t1153 + 0.8333333340e-1_dp &
773 : *t605*t60*t1156 - 0.3333333336e0_dp*t211*t365 &
774 : *t368 - 0.3333333336e0_dp*t211*t60*t1163 - 0.1666666668e0_dp*t211 &
775 : *t60*t1167 - 0.3333333336e0_dp*t68*t1153*t94 - 0.6666666672e0_dp &
776 : *t68*t365*t404 - 0.3333333336e0_dp*t68*t60*t1220 - 0.1666666668e0_dp &
777 : *t211*t207*t501 - 0.6666666672e0_dp*t68*t857* &
778 : t172 - 0.3333333336e0_dp*t68*t207*t529 - 0.2222222224e0_dp*t24* &
779 0 : t98*t1400
780 :
781 0 : e_ndrho_ndrho_rho(ii) = e_ndrho_ndrho_rho(ii) + t1404*sx
782 :
783 0 : t1405 = t501*t172
784 0 : t1412 = t172*t529
785 : t1449 = -0.120e2_dp*t508*t76*t168 + 0.240e2_dp*t11*t514 - 0.120e2_dp &
786 : *t11*t526 - 0.120e2_dp*t6*t641*t513*t168 + 0.120e2_dp*t382 &
787 : *t230*t168*t525 - 0.20e1_dp*t6*t77*(-0.240e2_dp*beta*t521 &
788 0 : *t250*my_ndrho + 0.180e2_dp*t393/t657*t669)
789 0 : t1456 = t1405*t103
790 0 : t1467 = t533*pi
791 0 : t1472 = t572*t21
792 : t1553 = 0.1350000000e3_dp*t537/t22/t572*my_rho*t1456 - 0.8100000000e2_dp &
793 : *t534*t536*t539*my_rho*t172*t103*t529 - 0.2430000000e3_dp &
794 : *t1467*t100/t570/omega/t22/t1472*t140*t1456 - &
795 : 0.1125000000e2_dp*t177*t687*t1*t1405 + 0.1350000000e2_dp*t176 &
796 : *t103*t28*t270*t1*t1412 - 0.3000000000e1_dp*t177*t105* &
797 : t1*t1449 + 0.1250000000e0_dp*t722*t118*t1405 - 0.2500000000e0_dp &
798 : *t289*t435*t501 - 0.2500000000e0_dp*t289*t118*t1412 + 0.5000000001e0_dp &
799 : *t117*t1284*t172 + 0.5000000001e0_dp*t117*t435 &
800 : *t529 + 0.1666666667e0_dp*t117*t118*t1449 + 0.3333333334e0_dp*t36 &
801 : *t38*(0.6750000000e2_dp*t1044*t8*t1405*t46 - 0.6750000000e2_dp &
802 : *t451*t186*t1345 - 0.5264999998e3_dp*t571/t1472*t533 &
803 : *t2*t1405*t46 + 0.8999999998e1_dp*t185*t8*t1449*t46 + 0.2429999999e3_dp &
804 : *t575*t2*t529*t466 + 0.7289999995e3_dp/t570/t39 &
805 : /t572/t126*t1467*t7*t1405*t46 - 0.5555555558e-1_dp*t39 &
806 0 : *t1449*t52 - 0.5000000001e0_dp*t41*t1449*t46)
807 :
808 : e_ndrho_ndrho_ndrho(ii) = e_ndrho_ndrho_ndrho(ii) + (0.8333333340e-1_dp*t605*t60*t1405 - &
809 : 0.5000000004e0_dp*t211*t365*t501 - 0.5000000004e0_dp*t211*t60*t1412 - 0.1000000001e1_dp &
810 : *t68*t1153*t172 - 0.1000000001e1_dp*t68*t365*t529 - 0.3333333336e0_dp &
811 : *t68*t60*t1449 - 0.2222222224e0_dp*t24*t98*t1553) &
812 0 : *sx
813 :
814 : END IF
815 : END IF
816 : END DO
817 : !$OMP END DO
818 :
819 1138 : END SUBROUTINE xb88_lr_lda_calc
820 :
821 : ! **************************************************************************************************
822 : !> \brief evaluates the becke 88 longrange exchange functional for lsd
823 : !> \param rho_set ...
824 : !> \param deriv_set ...
825 : !> \param grad_deriv ...
826 : !> \param xb88_lr_params ...
827 : !> \par History
828 : !> 01.2008 created [mguidon]
829 : !> \author Manuel Guidon
830 : ! **************************************************************************************************
831 260 : SUBROUTINE xb88_lr_lsd_eval(rho_set, deriv_set, grad_deriv, xb88_lr_params)
832 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
833 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
834 : INTEGER, INTENT(in) :: grad_deriv
835 : TYPE(section_vals_type), POINTER :: xb88_lr_params
836 :
837 : CHARACTER(len=*), PARAMETER :: routineN = 'xb88_lr_lsd_eval'
838 :
839 : INTEGER :: handle, i, ispin, npoints
840 : INTEGER, DIMENSION(2, 3) :: bo
841 : REAL(kind=dp) :: epsilon_rho, omega, sx
842 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
843 52 : POINTER :: dummy, e_0
844 468 : TYPE(cp_3d_r_cp_type), DIMENSION(2) :: e_ndrho, e_ndrho_ndrho, e_ndrho_ndrho_ndrho, &
845 936 : e_ndrho_ndrho_rho, e_ndrho_rho, e_ndrho_rho_rho, e_rho, e_rho_rho, e_rho_rho_rho, &
846 312 : norm_drho, rho
847 : TYPE(xc_derivative_type), POINTER :: deriv
848 :
849 52 : CALL timeset(routineN, handle)
850 :
851 52 : CALL cite_reference(Becke1988)
852 :
853 52 : NULLIFY (deriv)
854 156 : DO i = 1, 2
855 156 : NULLIFY (norm_drho(i)%array, rho(i)%array)
856 : END DO
857 :
858 52 : CALL section_vals_val_get(xb88_lr_params, "scale_x", r_val=sx)
859 52 : CALL section_vals_val_get(xb88_lr_params, "omega", r_val=omega)
860 :
861 : CALL xc_rho_set_get(rho_set, &
862 : rhoa=rho(1)%array, &
863 : rhob=rho(2)%array, norm_drhoa=norm_drho(1)%array, &
864 : norm_drhob=norm_drho(2)%array, rho_cutoff=epsilon_rho, &
865 52 : local_bounds=bo)
866 52 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
867 :
868 : ! meaningful default for the arrays we don't need: let us make compiler
869 : ! and debugger happy...
870 52 : dummy => rho(1)%array
871 :
872 52 : e_0 => dummy
873 156 : DO i = 1, 2
874 104 : e_rho(i)%array => dummy
875 104 : e_ndrho(i)%array => dummy
876 104 : e_rho_rho(i)%array => dummy
877 104 : e_ndrho_rho(i)%array => dummy
878 104 : e_ndrho_ndrho(i)%array => dummy
879 104 : e_rho_rho_rho(i)%array => dummy
880 104 : e_ndrho_rho_rho(i)%array => dummy
881 104 : e_ndrho_ndrho_rho(i)%array => dummy
882 156 : e_ndrho_ndrho_ndrho(i)%array => dummy
883 : END DO
884 :
885 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
886 52 : allocate_deriv=.TRUE.)
887 52 : CALL xc_derivative_get(deriv, deriv_data=e_0)
888 52 : IF (grad_deriv >= 1) THEN
889 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa], &
890 52 : allocate_deriv=.TRUE.)
891 52 : CALL xc_derivative_get(deriv, deriv_data=e_rho(1)%array)
892 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob], &
893 52 : allocate_deriv=.TRUE.)
894 52 : CALL xc_derivative_get(deriv, deriv_data=e_rho(2)%array)
895 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa], &
896 52 : allocate_deriv=.TRUE.)
897 52 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho(1)%array)
898 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob], &
899 52 : allocate_deriv=.TRUE.)
900 52 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho(2)%array)
901 : END IF
902 52 : IF (grad_deriv >= 2) THEN
903 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhoa], &
904 0 : allocate_deriv=.TRUE.)
905 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho(1)%array)
906 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob, deriv_rhob], &
907 0 : allocate_deriv=.TRUE.)
908 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho(2)%array)
909 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa, deriv_rhoa], &
910 0 : allocate_deriv=.TRUE.)
911 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho(1)%array)
912 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob, deriv_rhob], &
913 0 : allocate_deriv=.TRUE.)
914 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho(2)%array)
915 : deriv => xc_dset_get_derivative(deriv_set, &
916 0 : [deriv_norm_drhoa, deriv_norm_drhoa], allocate_deriv=.TRUE.)
917 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho(1)%array)
918 : deriv => xc_dset_get_derivative(deriv_set, &
919 0 : [deriv_norm_drhob, deriv_norm_drhob], allocate_deriv=.TRUE.)
920 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho(2)%array)
921 : END IF
922 52 : IF (grad_deriv >= 3) THEN
923 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa, deriv_rhoa, deriv_rhoa], &
924 0 : allocate_deriv=.TRUE.)
925 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho(1)%array)
926 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob, deriv_rhob, deriv_rhob], &
927 0 : allocate_deriv=.TRUE.)
928 0 : CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho(2)%array)
929 : deriv => xc_dset_get_derivative(deriv_set, &
930 0 : [deriv_norm_drhoa, deriv_rhoa, deriv_rhoa], allocate_deriv=.TRUE.)
931 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho_rho(1)%array)
932 : deriv => xc_dset_get_derivative(deriv_set, &
933 0 : [deriv_norm_drhob, deriv_rhob, deriv_rhob], allocate_deriv=.TRUE.)
934 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_rho_rho(2)%array)
935 : deriv => xc_dset_get_derivative(deriv_set, &
936 0 : [deriv_norm_drhoa, deriv_norm_drhoa, deriv_rhoa], allocate_deriv=.TRUE.)
937 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_rho(1)%array)
938 : deriv => xc_dset_get_derivative(deriv_set, &
939 0 : [deriv_norm_drhob, deriv_norm_drhob, deriv_rhob], allocate_deriv=.TRUE.)
940 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_rho(2)%array)
941 : deriv => xc_dset_get_derivative(deriv_set, &
942 0 : [deriv_norm_drhoa, deriv_norm_drhoa, deriv_norm_drhoa], allocate_deriv=.TRUE.)
943 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho(1)%array)
944 : deriv => xc_dset_get_derivative(deriv_set, &
945 0 : [deriv_norm_drhob, deriv_norm_drhob, deriv_norm_drhob], allocate_deriv=.TRUE.)
946 0 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho(2)%array)
947 : END IF
948 52 : IF (grad_deriv > 3) THEN
949 0 : CPABORT("derivatives bigger than 3 not implemented")
950 : END IF
951 :
952 156 : DO ispin = 1, 2
953 :
954 : !$OMP PARALLEL DEFAULT(NONE) &
955 : !$OMP SHARED(rho, norm_drho, e_0, e_rho, e_ndrho) &
956 : !$OMP SHARED(e_rho_rho, e_ndrho_rho, e_ndrho_ndrho) &
957 : !$OMP SHARED(e_rho_rho_rho, e_ndrho_rho_rho) &
958 : !$OMP SHARED(e_ndrho_ndrho_rho, e_ndrho_ndrho_ndrho) &
959 : !$OMP SHARED(grad_deriv, npoints, epsilon_rho, sx, omega) &
960 156 : !$OMP SHARED(ispin)
961 :
962 : CALL xb88_lr_lsd_calc( &
963 : rho_spin=rho(ispin)%array, &
964 : norm_drho_spin=norm_drho(ispin)%array, &
965 : e_0=e_0, &
966 : e_rho_spin=e_rho(ispin)%array, &
967 : e_ndrho_spin=e_ndrho(ispin)%array, &
968 : e_rho_rho_spin=e_rho_rho(ispin)%array, &
969 : e_ndrho_rho_spin=e_ndrho_rho(ispin)%array, &
970 : e_ndrho_ndrho_spin=e_ndrho_ndrho(ispin)%array, &
971 : e_rho_rho_rho_spin=e_rho_rho_rho(ispin)%array, &
972 : e_ndrho_rho_rho_spin=e_ndrho_rho_rho(ispin)%array, &
973 : e_ndrho_ndrho_rho_spin=e_ndrho_ndrho_rho(ispin)%array, &
974 : e_ndrho_ndrho_ndrho_spin=e_ndrho_ndrho_ndrho(ispin)%array, &
975 : grad_deriv=grad_deriv, npoints=npoints, &
976 : epsilon_rho=epsilon_rho, &
977 : sx=sx, omega=omega)
978 :
979 : !$OMP END PARALLEL
980 :
981 : END DO
982 :
983 52 : CALL timestop(handle)
984 :
985 52 : END SUBROUTINE xb88_lr_lsd_eval
986 :
987 : ! **************************************************************************************************
988 : !> \brief low level calculation of the becke 88 exchange functional for lsd
989 : !> \param rho_spin alpha or beta spin density
990 : !> \param norm_drho_spin || grad rho_spin ||
991 : !> \param e_0 adds to it the local value of the functional
992 : !> \param e_rho_spin e_*_spin derivative of the functional wrt. to the variables
993 : !> named where the * is. Everything wrt. to the spin of the arguments.
994 : !> \param e_ndrho_spin ...
995 : !> \param e_rho_rho_spin ...
996 : !> \param e_ndrho_rho_spin ...
997 : !> \param e_ndrho_ndrho_spin ...
998 : !> \param e_rho_rho_rho_spin ...
999 : !> \param e_ndrho_rho_rho_spin ...
1000 : !> \param e_ndrho_ndrho_rho_spin ...
1001 : !> \param e_ndrho_ndrho_ndrho_spin ...
1002 : !> \param grad_deriv ...
1003 : !> \param npoints ...
1004 : !> \param epsilon_rho ...
1005 : !> \param sx scaling-parameter for exchange
1006 : !> \param omega ...
1007 : !> \par History
1008 : !> 01.2008 created [mguidon]
1009 : !> \author Manuel Guidon
1010 : !> \note
1011 : !> - Derivatives higher than one not tested
1012 : ! **************************************************************************************************
1013 104 : SUBROUTINE xb88_lr_lsd_calc(rho_spin, norm_drho_spin, e_0, &
1014 : e_rho_spin, e_ndrho_spin, e_rho_rho_spin, e_ndrho_rho_spin, &
1015 : e_ndrho_ndrho_spin, e_rho_rho_rho_spin, e_ndrho_rho_rho_spin, &
1016 : e_ndrho_ndrho_rho_spin, &
1017 : e_ndrho_ndrho_ndrho_spin, grad_deriv, npoints, epsilon_rho, sx, &
1018 : omega)
1019 : REAL(kind=dp), DIMENSION(*), INTENT(in) :: rho_spin, norm_drho_spin
1020 : REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_rho_spin, e_ndrho_spin, e_rho_rho_spin, &
1021 : e_ndrho_rho_spin, e_ndrho_ndrho_spin, e_rho_rho_rho_spin, e_ndrho_rho_rho_spin, &
1022 : e_ndrho_ndrho_rho_spin, e_ndrho_ndrho_ndrho_spin
1023 : INTEGER, INTENT(in) :: grad_deriv, npoints
1024 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, omega
1025 :
1026 : INTEGER :: ii
1027 : REAL(kind=dp) :: Cx, epsilon_rho43, my_epsilon_rho, ndrho, rho, t1, t10, t100, t1002, t1009, &
1028 : t101, t1013, t103, t104, t1044, t105, t1069, t109, t1091, t11, t1102, t112, t113, t1136, &
1029 : t1141, t1146, t1153, t1156, t116, t1163, t1167, t117, t1177, t118, t12, t122, t1220, &
1030 : t126, t127, t128, t1284, t130, t132, t133, t1334, t1341, t1345, t135, t136, t137, t1370, &
1031 : t1396, t140, t1400, t1404, t1405, t141, t1412, t143, t1449, t1456, t146, t1467, t147, &
1032 : t1472, t148, t151, t155, t1553, t16, t168, t169, t17, t172, t173, t176, t177, t18, t185, &
1033 : t186, t190, t196, t2, t200, t207, t21, t211, t212, t213, t216
1034 : REAL(kind=dp) :: t219, t22, t221, t222, t225, t226, t23, t230, t231, t232, t233, t237, t24, &
1035 : t241, t244, t245, t250, t251, t254, t255, t258, t259, t26, t264, t265, t27, t270, t271, &
1036 : t28, t281, t284, t285, t289, t29, t293, t297, t3, t30, t304, t31, t311, t312, t313, t316, &
1037 : t319, t321, t323, t325, t326, t328, t330, t335, t339, t34, t343, t346, t347, t351, t354, &
1038 : t358, t36, t365, t368, t37, t372, t377, t38, t382, t383, t384, t39, t393, t397, t40, &
1039 : t400, t401, t404, t405, t408, t41, t412, t413, t417, t418, t42, t428, t429, t43, t435, &
1040 : t44, t451, t452, t455, t457, t46, t460, t462, t463, t464, t465
1041 : REAL(kind=dp) :: t466, t467, t47, t470, t473, t478, t479, t48, t482, t486, t489, t49, t492, &
1042 : t496, t5, t501, t502, t505, t508, t51, t513, t514, t519, t52, t521, t525, t526, t529, &
1043 : t530, t533, t534, t536, t537, t539, t55, t562, t566, t570, t571, t572, t573, t574, t575, &
1044 : t576, t580, t586, t59, t590, t6, t60, t601, t605, t606, t613, t624, t628, t632, t639, &
1045 : t64, t640, t641, t657, t667, t669, t677, t68, t687, t69, t7, t71, t716, t72, t722, t735, &
1046 : t739, t746, t75, t76, t769, t77, t79, t791, t793, t8, t838, t84, t842, t846, t85, t857, &
1047 : t86, t860, t867, t87, t880, t90, t91, t933, t94, t95, t961, t98
1048 : REAL(kind=dp) :: t99, xx
1049 :
1050 104 : my_epsilon_rho = 0.5_dp*epsilon_rho
1051 104 : epsilon_rho43 = my_epsilon_rho**(4.0_dp/3.0_dp)
1052 104 : Cx = 1.5_dp*(3.0_dp/4.0_dp/pi)**(1.0_dp/3.0_dp)
1053 :
1054 104 : !$OMP DO
1055 : DO ii = 1, npoints
1056 4224064 : rho = rho_spin(ii)
1057 4224064 : ndrho = norm_drho_spin(ii)
1058 4224064 : IF (rho > my_epsilon_rho) THEN
1059 4216664 : t1 = rho**(0.1e1_dp/0.3e1_dp)
1060 4216664 : t2 = t1*rho
1061 4216664 : t3 = 0.1e1_dp/t2
1062 4216664 : xx = ndrho*MAX(t3, epsilon_rho43)
1063 4216664 : t5 = ndrho**2
1064 4216664 : t6 = beta*t5
1065 4216664 : t7 = rho**2
1066 4216664 : t8 = t1**2
1067 4216664 : t10 = 0.1e1_dp/t8/t7
1068 4216664 : t11 = beta*ndrho
1069 4216664 : t12 = LOG(xx + SQRT(xx**0.2e1_dp + 0.1e1_dp))
1070 4216664 : t16 = 0.10e1_dp + 0.60e1_dp*t11*t3*t12
1071 4216664 : t17 = 0.1e1_dp/t16
1072 4216664 : t18 = t10*t17
1073 4216664 : t21 = 0.20e1_dp*Cx + 0.20e1_dp*t6*t18
1074 4216664 : t22 = SQRT(t21)
1075 4216664 : t23 = t22*t21
1076 4216664 : t24 = rho*t23
1077 4216664 : t26 = rootpi
1078 4216664 : t27 = 0.1e1_dp/t26
1079 4216664 : t28 = 0.1e1_dp/omega
1080 4216664 : t29 = 0.1e1_dp/t22
1081 4216664 : t30 = t28*t29
1082 4216664 : t31 = t26*t1
1083 4216664 : t34 = erf(0.3000000000e1_dp*t30*t31)
1084 4216664 : t36 = omega*t22
1085 4216664 : t37 = 0.1e1_dp/t1
1086 4216664 : t38 = t27*t37
1087 4216664 : t39 = omega**2
1088 4216664 : t40 = 0.1e1_dp/t39
1089 4216664 : t41 = 0.1e1_dp/t21
1090 4216664 : t42 = t40*t41
1091 4216664 : t43 = pi*t8
1092 4216664 : t44 = t42*t43
1093 4216664 : t46 = EXP(-0.8999999998e1_dp*t44)
1094 4216664 : t47 = t39*t21
1095 4216664 : t48 = 0.1e1_dp/pi
1096 4216664 : t49 = 0.1e1_dp/t8
1097 4216664 : t51 = t46 - 0.10e1_dp
1098 4216664 : t52 = t48*t49*t51
1099 4216664 : t55 = t46 - 0.15e1_dp - 0.5555555558e-1_dp*t47*t52
1100 4216664 : t59 = t26*t34 + 0.3333333334e0_dp*t36*t38*t55
1101 4216664 : t60 = t27*t59
1102 :
1103 4216664 : e_0(ii) = e_0(ii) - 0.2222222224e0_dp*t24*omega*t60*sx
1104 :
1105 4216664 : IF (grad_deriv >= 1) THEN
1106 4216664 : t64 = t23*omega
1107 4216664 : t68 = rho*t22*omega
1108 4216664 : t69 = t7*rho
1109 4216664 : t71 = 0.1e1_dp/t8/t69
1110 4216664 : t72 = t71*t17
1111 4216664 : t75 = t16**2
1112 4216664 : t76 = 0.1e1_dp/t75
1113 4216664 : t77 = t10*t76
1114 4216664 : t79 = 0.1e1_dp/t1/t7
1115 4216664 : t84 = 1 + t5*t10
1116 4216664 : t85 = SQRT(t84)
1117 4216664 : t86 = 0.1e1_dp/t85
1118 4216664 : t87 = t71*t86
1119 4216664 : t90 = -0.8000000000e1_dp*t11*t79*t12 - 0.8000000000e1_dp*t6*t87
1120 4216664 : t91 = t77*t90
1121 4216664 : t94 = -0.5333333333e1_dp*t6*t72 - 0.20e1_dp*t6*t91
1122 4216664 : t95 = t60*t94
1123 4216664 : t98 = omega*t27
1124 4216664 : t99 = SQRT(0.3141592654e1_dp)
1125 4216664 : t100 = 0.1e1_dp/t99
1126 4216664 : t101 = t26*t100
1127 4216664 : t103 = EXP(-0.9000000000e1_dp*t44)
1128 4216664 : t104 = 0.1e1_dp/t23
1129 4216664 : t105 = t28*t104
1130 4216664 : t109 = t26*t49
1131 : t112 = -0.1500000000e1_dp*t105*t31*t94 + 0.1000000000e1_dp*t30* &
1132 4216664 : t109
1133 4216664 : t113 = t103*t112
1134 4216664 : t116 = omega*t29
1135 4216664 : t117 = t116*t27
1136 4216664 : t118 = t37*t55
1137 4216664 : t122 = t27*t3
1138 4216664 : t126 = t21**2
1139 4216664 : t127 = 0.1e1_dp/t126
1140 4216664 : t128 = t40*t127
1141 4216664 : t130 = t128*t43*t94
1142 4216664 : t132 = pi*t37
1143 4216664 : t133 = t42*t132
1144 4216664 : t135 = 0.8999999998e1_dp*t130 - 0.5999999999e1_dp*t133
1145 4216664 : t136 = t135*t46
1146 4216664 : t137 = t39*t94
1147 4216664 : t140 = t8*rho
1148 4216664 : t141 = 0.1e1_dp/t140
1149 4216664 : t143 = t48*t141*t51
1150 4216664 : t146 = t47*t48
1151 4216664 : t147 = t49*t135
1152 4216664 : t148 = t147*t46
1153 : t151 = t136 - 0.5555555558e-1_dp*t137*t52 + 0.3703703705e-1_dp*t47 &
1154 4216664 : *t143 - 0.5555555558e-1_dp*t146*t148
1155 : t155 = REAL(2*t101*t113, KIND=dp) + 0.1666666667e0_dp*t117*t118*t94 - &
1156 : 0.1111111111e0_dp*t36*t122*t55 + 0.3333333334e0_dp*t36*t38* &
1157 4216664 : t151
1158 :
1159 : e_rho_spin(ii) = e_rho_spin(ii) + (-0.2222222224e0_dp*t64*t60 - 0.3333333336e0_dp*t68*t95 - &
1160 4216664 : 0.2222222224e0_dp*t24*t98*t155)*sx
1161 :
1162 4216664 : t168 = 0.60e1_dp*beta*t3*t12 + 0.60e1_dp*t11*t10*t86
1163 4216664 : t169 = t77*t168
1164 4216664 : t172 = 0.40e1_dp*t11*t18 - 0.20e1_dp*t6*t169
1165 4216664 : t173 = t60*t172
1166 4216664 : t176 = pi*t100
1167 4216664 : t177 = t176*t103
1168 4216664 : t185 = t128*pi
1169 4216664 : t186 = t8*t172
1170 4216664 : t190 = t39*t172
1171 : t196 = 0.8999999998e1_dp*t185*t186*t46 - 0.5555555558e-1_dp*t190 &
1172 4216664 : *t52 - 0.5000000001e0_dp*t41*t172*t46
1173 : t200 = -0.3000000000e1_dp*t177*t105*t1*t172 + 0.1666666667e0_dp* &
1174 4216664 : t117*t118*t172 + 0.3333333334e0_dp*t36*t38*t196
1175 :
1176 : e_ndrho_spin(ii) = e_ndrho_spin(ii) + (-0.3333333336e0_dp*t68*t173 - 0.2222222224e0_dp*t24*t98 &
1177 4216664 : *t200)*sx
1178 :
1179 : END IF
1180 4216664 : IF (grad_deriv >= 2) THEN
1181 0 : t207 = t27*t155
1182 0 : t211 = rho*t29*omega
1183 0 : t212 = t94**2
1184 0 : t213 = t60*t212
1185 0 : t216 = t207*t94
1186 0 : t219 = t7**2
1187 0 : t221 = 0.1e1_dp/t8/t219
1188 0 : t222 = t221*t17
1189 0 : t225 = t71*t76
1190 0 : t226 = t225*t90
1191 0 : t230 = 0.1e1_dp/t75/t16
1192 0 : t231 = t10*t230
1193 0 : t232 = t90**2
1194 0 : t233 = t231*t232
1195 0 : t237 = 0.1e1_dp/t1/t69
1196 0 : t241 = t221*t86
1197 0 : t244 = t5**2
1198 0 : t245 = beta*t244
1199 0 : t250 = 0.1e1_dp/t85/t84
1200 0 : t251 = 0.1e1_dp/t1/t219/t69*t250
1201 : t254 = 0.1866666667e2_dp*t11*t237*t12 + 0.4000000000e2_dp*t6*t241 &
1202 0 : - 0.1066666667e2_dp*t245*t251
1203 0 : t255 = t77*t254
1204 : t258 = 0.1955555555e2_dp*t6*t222 + 0.1066666667e2_dp*t6*t226 + 0.40e1_dp &
1205 0 : *t6*t233 - 0.20e1_dp*t6*t255
1206 0 : t259 = t60*t258
1207 0 : t264 = 0.9000000000e1_dp*t130 - 0.6000000000e1_dp*t133
1208 0 : t265 = t264*t103
1209 0 : t270 = 0.1e1_dp/t22/t126
1210 0 : t271 = t28*t270
1211 0 : t281 = t26*t141
1212 : t284 = 0.2250000000e1_dp*t271*t31*t212 - 0.1000000000e1_dp*t105* &
1213 : t109*t94 - 0.1500000000e1_dp*t105*t31*t258 - 0.6666666667e0_dp &
1214 0 : *t30*t281
1215 0 : t285 = t103*t284
1216 0 : t289 = omega*t104*t27
1217 0 : t293 = t3*t55
1218 0 : t297 = t37*t151
1219 0 : t304 = t27*t79
1220 0 : t311 = t126*t21
1221 0 : t312 = 0.1e1_dp/t311
1222 0 : t313 = t40*t312
1223 0 : t316 = 0.1800000000e2_dp*t313*t43*t212
1224 0 : t319 = 0.1200000000e2_dp*t128*t132*t94
1225 0 : t321 = t128*t43*t258
1226 0 : t323 = pi*t3
1227 0 : t325 = 0.2000000000e1_dp*t42*t323
1228 0 : t326 = -t316 + t319 + 0.8999999998e1_dp*t321 + t325
1229 0 : t328 = t135**2
1230 0 : t330 = t39*t258
1231 0 : t335 = t137*t48
1232 0 : t339 = t48*t10*t51
1233 0 : t343 = t141*t135*t46
1234 0 : t346 = t49*t326
1235 0 : t347 = t346*t46
1236 0 : t351 = t49*t328*t46
1237 : t354 = t326*t46 + t328*t46 - 0.5555555558e-1_dp*t330*t52 + 0.7407407410e-1_dp &
1238 : *t137*t143 - 0.1111111112e0_dp*t335*t148 - 0.6172839508e-1_dp &
1239 : *t47*t339 + 0.7407407410e-1_dp*t146*t343 - 0.5555555558e-1_dp &
1240 0 : *t146*t347 - 0.5555555558e-1_dp*t146*t351
1241 : t358 = REAL(2*t101*t265*t112, KIND=dp) + REAL(2*t101*t285, KIND=dp) - 0.8333333335e-1_dp &
1242 : *t289*t118*t212 - 0.1111111111e0_dp*t117*t293*t94 &
1243 : + 0.3333333334e0_dp*t117*t297*t94 + 0.1666666667e0_dp*t117* &
1244 : t118*t258 + 0.1481481481e0_dp*t36*t304*t55 - 0.2222222222e0_dp* &
1245 0 : t36*t122*t151 + 0.3333333334e0_dp*t36*t38*t354
1246 :
1247 : e_rho_rho_spin(ii) = e_rho_rho_spin(ii) + (-0.6666666672e0_dp*t36*t95 - 0.4444444448e0_dp*t64*t207 - &
1248 : 0.1666666668e0_dp*t211*t213 - 0.6666666672e0_dp*t68*t216 - 0.3333333336e0_dp &
1249 0 : *t68*t259 - 0.2222222224e0_dp*t24*t98*t358)*sx
1250 :
1251 0 : t365 = t27*t200
1252 0 : t368 = t94*t172
1253 0 : t372 = t365*t94
1254 0 : t377 = t225*t168
1255 0 : t382 = t6*t10
1256 0 : t383 = t230*t90
1257 0 : t384 = t383*t168
1258 0 : t393 = beta*t5*ndrho
1259 0 : t397 = 0.1e1_dp/t1/t219/t7*t250
1260 : t400 = -0.8000000000e1_dp*beta*t79*t12 - 0.2400000000e2_dp*t11* &
1261 0 : t87 + 0.8000000000e1_dp*t393*t397
1262 0 : t401 = t77*t400
1263 : t404 = -0.1066666667e2_dp*t11*t72 + 0.5333333333e1_dp*t6*t377 - 0.40e1_dp &
1264 0 : *t11*t91 + 0.40e1_dp*t382*t384 - 0.20e1_dp*t6*t401
1265 0 : t405 = t60*t404
1266 0 : t408 = t207*t172
1267 0 : t412 = t26*pi*t100
1268 0 : t413 = t412*t128
1269 0 : t417 = t271*t26
1270 0 : t418 = t1*t94
1271 : t428 = 0.2250000000e1_dp*t417*t418*t172 - 0.1500000000e1_dp*t105 &
1272 0 : *t31*t404 - 0.5000000000e0_dp*t105*t109*t172
1273 0 : t429 = t103*t428
1274 0 : t435 = t37*t196
1275 0 : t451 = t313*pi
1276 0 : t452 = t8*t94
1277 0 : t455 = 0.1800000000e2_dp*t451*t452*t172
1278 0 : t457 = t128*t43*t404
1279 0 : t460 = t128*t132*t172
1280 0 : t462 = -t455 + 0.8999999998e1_dp*t457 + 0.5999999999e1_dp*t460
1281 0 : t463 = t462*t46
1282 0 : t464 = t135*t40
1283 0 : t465 = t464*t127
1284 0 : t466 = t172*t46
1285 0 : t467 = t43*t466
1286 0 : t470 = t39*t404
1287 0 : t473 = t94*t127
1288 0 : t478 = 0.1e1_dp/rho
1289 0 : t479 = t41*t478
1290 0 : t482 = t190*t48
1291 0 : t486 = t49*t462*t46
1292 0 : t489 = t41*t135
1293 : t492 = t463 + 0.8999999998e1_dp*t465*t467 - 0.5555555558e-1_dp*t470 &
1294 : *t52 - 0.5000000001e0_dp*t473*t466 + 0.3703703705e-1_dp*t190*t143 &
1295 : + 0.3333333334e0_dp*t479*t466 - 0.5555555558e-1_dp*t482*t148 &
1296 0 : - 0.5555555558e-1_dp*t146*t486 - 0.5000000001e0_dp*t489*t466
1297 : t496 = 0.1800000000e2_dp*t413*t186*t113 + REAL(2*t101*t429, KIND=dp) &
1298 : - 0.8333333335e-1_dp*t289*t118*t368 + 0.1666666667e0_dp*t117*t435 &
1299 : *t94 + 0.1666666667e0_dp*t117*t118*t404 - 0.5555555555e-1_dp &
1300 : *t117*t293*t172 - 0.1111111111e0_dp*t36*t122*t196 + 0.1666666667e0_dp &
1301 0 : *t117*t297*t172 + 0.3333333334e0_dp*t36*t38*t492
1302 :
1303 : e_ndrho_rho_spin(ii) = e_ndrho_rho_spin(ii) + (-0.3333333336e0_dp*t36*t173 - 0.2222222224e0_dp*t64*t365 - &
1304 : 0.1666666668e0_dp*t211*t60*t368 - 0.3333333336e0_dp*t68*t372 &
1305 : - 0.3333333336e0_dp*t68*t405 - 0.3333333336e0_dp*t68*t408 - 0.2222222224e0_dp &
1306 0 : *t24*t98*t496)*sx
1307 :
1308 0 : t501 = t172**2
1309 0 : t502 = t60*t501
1310 0 : t505 = t365*t172
1311 0 : t508 = beta*t10
1312 0 : t513 = t168**2
1313 0 : t514 = t231*t513
1314 0 : t519 = t219*rho
1315 0 : t521 = 0.1e1_dp/t1/t519
1316 0 : t525 = 0.120e2_dp*t508*t86 - 0.60e1_dp*t6*t521*t250
1317 0 : t526 = t77*t525
1318 : t529 = 0.40e1_dp*t508*t17 - 0.80e1_dp*t11*t169 + 0.40e1_dp*t6*t514 &
1319 0 : - 0.20e1_dp*t6*t526
1320 0 : t530 = t60*t529
1321 0 : t533 = pi**2
1322 0 : t534 = t533*t100
1323 0 : t536 = 0.1e1_dp/t39/omega
1324 0 : t537 = t534*t536
1325 0 : t539 = 0.1e1_dp/t22/t311
1326 0 : t562 = t8*t501
1327 0 : t566 = t8*t529
1328 0 : t570 = t39**2
1329 0 : t571 = 0.1e1_dp/t570
1330 0 : t572 = t126**2
1331 0 : t573 = 0.1e1_dp/t572
1332 0 : t574 = t571*t573
1333 0 : t575 = t574*t533
1334 0 : t576 = t2*t501
1335 0 : t580 = t39*t529
1336 : t586 = -0.2250000000e2_dp*t451*t562*t46 + 0.8999999998e1_dp*t185 &
1337 : *t566*t46 + 0.8099999996e2_dp*t575*t576*t46 - 0.5555555558e-1_dp &
1338 0 : *t580*t52 - 0.5000000001e0_dp*t41*t529*t46
1339 : t590 = -0.2700000000e2_dp*t537*t539*rho*t501*t103 + 0.4500000000e1_dp &
1340 : *t177*t271*t1*t501 - 0.3000000000e1_dp*t177*t105* &
1341 : t1*t529 - 0.8333333335e-1_dp*t289*t118*t501 + 0.3333333334e0_dp &
1342 : *t117*t435*t172 + 0.1666666667e0_dp*t117*t118*t529 + 0.3333333334e0_dp &
1343 0 : *t36*t38*t586
1344 :
1345 : e_ndrho_ndrho_spin(ii) = e_ndrho_ndrho_spin(ii) + (-0.1666666668e0_dp*t211*t502 - 0.6666666672e0_dp*t68*t505 &
1346 : - 0.3333333336e0_dp*t68*t530 - 0.2222222224e0_dp*t24*t98*t590) &
1347 0 : *sx
1348 :
1349 : END IF
1350 4216664 : IF (grad_deriv >= 3) THEN
1351 0 : t601 = t27*t358
1352 0 : t605 = rho*t104*omega
1353 0 : t606 = t212*t94
1354 0 : t613 = t94*t258
1355 0 : t624 = 0.1e1_dp/t8/t519
1356 0 : t628 = t221*t76
1357 0 : t632 = t71*t230
1358 0 : t639 = t75**2
1359 0 : t640 = 0.1e1_dp/t639
1360 0 : t641 = t10*t640
1361 0 : t657 = t219**2
1362 0 : t667 = t84**2
1363 0 : t669 = 0.1e1_dp/t85/t667
1364 : t677 = -0.9125925923e2_dp*t6*t624*t17 - 0.5866666667e2_dp*t6*t628 &
1365 : *t90 - 0.3200000001e2_dp*t6*t632*t232 + 0.1600000000e2_dp*t6 &
1366 : *t225*t254 - 0.120e2_dp*t6*t641*t232*t90 + 0.120e2_dp*t382 &
1367 : *t383*t254 - 0.20e1_dp*t6*t77*(-0.6222222223e2_dp*t11/t1/ &
1368 : t219*t12 - 0.2115555556e3_dp*t6*t624*t86 + 0.1315555556e3_dp* &
1369 : t245/t1/t657*t250 - 0.4266666668e2_dp*beta*t244*t5/t657 &
1370 0 : /t69*t669)
1371 0 : t687 = t28*t539
1372 0 : t716 = t264**2
1373 0 : t722 = omega*t270*t27
1374 0 : t735 = t79*t55
1375 0 : t739 = t3*t151
1376 0 : t746 = t37*t354
1377 0 : t769 = t40*t573
1378 : t791 = 0.5400000000e2_dp*t769*t43*t606 - 0.3600000000e2_dp*t313* &
1379 : t132*t212 - 0.5400000000e2_dp*t451*t452*t258 - 0.6000000000e1_dp &
1380 : *t128*t323*t94 + 0.1800000000e2_dp*t128*t132*t258 + 0.8999999998e1_dp &
1381 0 : *t128*t43*t677 - 0.2666666667e1_dp*t42*pi*t79
1382 0 : t793 = t328*t135
1383 : t838 = REAL(3*t326*t135*t46, KIND=dp) + REAL(t791*t46, KIND=dp) + REAL(t793* &
1384 : t46, KIND=dp) - 0.5555555558e-1_dp*t39*t677*t52 + 0.1111111112e0_dp*t330 &
1385 : *t143 - 0.1666666668e0_dp*t330*t48*t148 - 0.1851851853e0_dp*t137 &
1386 : *t339 + 0.2222222223e0_dp*t335*t343 - 0.1666666668e0_dp*t335* &
1387 : t347 - 0.1666666668e0_dp*t335*t351 + 0.1646090535e0_dp*t47*t48 &
1388 : *t71*t51 - 0.1851851853e0_dp*REAL(t146, KIND=dp)*REAL(t10, KIND=dp)*REAL(t135, KIND=dp) &
1389 : *REAL(t46, KIND=dp) + 0.1111111112e0_dp*REAL(t146, KIND=dp)*REAL(t141, KIND=dp)*REAL(t326, KIND=dp) &
1390 : *REAL(t46, KIND=dp) + 0.1111111112e0_dp*REAL(t146, KIND=dp)*REAL(t141, KIND=dp)*REAL(t328, KIND=dp) &
1391 : *REAL(t46, KIND=dp) - 0.5555555558e-1_dp*REAL(t146, KIND=dp)*REAL(t49, KIND=dp)*REAL(t791, KIND=dp) &
1392 : *REAL(t46, KIND=dp) - 0.1666666668e0_dp*REAL(t146, KIND=dp)*REAL(t346, KIND=dp)*REAL(t136, KIND=dp) &
1393 : - 0.5555555558e-1_dp*REAL(t146, KIND=dp)*REAL(t49, KIND=dp)*REAL(t793, KIND=dp)* &
1394 0 : REAL(t46, KIND=dp)
1395 : t842 = 0.2e1_dp*t101*(-t316 + t319 + 0.9000000000e1_dp*t321 + t325) &
1396 : *t103*t112 + 0.2e1_dp*t101*t103*(-0.5625000000e1_dp*t687*t31 &
1397 : *t606 + 0.2250000000e1_dp*t271*t109*t212 + 0.6750000000e1_dp* &
1398 : t417*t418*t258 + 0.1000000000e1_dp*t105*t281*t94 - 0.1500000000e1_dp &
1399 : *t105*t109*t258 - 0.1500000000e1_dp*t105*t31*t677 &
1400 : + 0.1111111111e1_dp*t30*t26*t10) + 0.4e1_dp*t101*t265*t284 + &
1401 : 0.2e1_dp*t101*t716*t103*t112 + 0.1250000000e0_dp*t722*t118 &
1402 : *t606 + 0.8333333333e-1_dp*t289*t293*t212 - 0.2500000000e0_dp*t289 &
1403 : *t297*t212 - 0.2500000000e0_dp*t289*t118*t613 + 0.2222222222e0_dp &
1404 : *t117*t735*t94 - 0.3333333333e0_dp*t117*t739*t94 - &
1405 : 0.1666666667e0_dp*t117*t293*t258 + 0.5000000001e0_dp*t117*t746 &
1406 : *t94 + 0.5000000001e0_dp*t117*t297*t258 + 0.1666666667e0_dp*t117 &
1407 : *t118*t677 - 0.3456790122e0_dp*t36*t27*t237*t55 + 0.4444444444e0_dp &
1408 : *t36*t304*t151 - 0.3333333333e0_dp*t36*t122*t354 &
1409 0 : + 0.3333333334e0_dp*t36*t38*t838
1410 : t846 = -0.5000000004e0_dp*t116*t213 - 0.2000000001e1_dp*t36*t216 &
1411 : - 0.1000000001e1_dp*t36*t259 - 0.6666666672e0_dp*t64*t601 + 0.8333333340e-1_dp &
1412 : *t605*t60*t606 - 0.5000000004e0_dp*t211*t207*t212 &
1413 : - 0.5000000004e0_dp*t211*t60*t613 - 0.1000000001e1_dp*t68* &
1414 : t601*t94 - 0.1000000001e1_dp*t68*t207*t258 - 0.3333333336e0_dp* &
1415 0 : t68*t60*t677 - 0.2222222224e0_dp*t24*t98*t842
1416 :
1417 0 : e_rho_rho_rho_spin(ii) = e_rho_rho_rho_spin(ii) + t846*sx
1418 :
1419 0 : t857 = t27*t496
1420 0 : t860 = t212*t172
1421 0 : t867 = t94*t404
1422 0 : t880 = t258*t172
1423 : t933 = 0.3911111110e2_dp*t11*t222 - 0.1955555555e2_dp*t6*t628*t168 &
1424 : + 0.2133333334e2_dp*t11*t226 - 0.2133333334e2_dp*t6*t71*t384 &
1425 : + 0.1066666667e2_dp*t6*t225*t400 + 0.80e1_dp*t11*t233 - 0.120e2_dp &
1426 : *t382*t640*t232*t168 + 0.80e1_dp*t382*t383*t400 - 0.40e1_dp &
1427 : *t11*t255 + 0.40e1_dp*t382*t230*t254*t168 - 0.20e1_dp* &
1428 : t6*t77*(0.1866666667e2_dp*beta*t237*t12 + 0.9866666667e2_dp* &
1429 : t11*t241 - 0.8266666668e2_dp*t393*t251 + 0.3200000001e2_dp*beta &
1430 0 : *t244*ndrho/t657/t7*t669)
1431 0 : t961 = t687*t26
1432 0 : t1002 = t3*t196
1433 : t1009 = 0.2e1_dp*t101*(-t455 + 0.9000000000e1_dp*t457 + 0.6000000000e1_dp &
1434 : *t460)*t103*t112 + 0.1800000000e2_dp*t412*t264*t40*t127 &
1435 : *t8*t172*t103*t112 + 0.2e1_dp*t101*t265*t428 + 0.1800000000e2_dp &
1436 : *t413*t186*t285 + 0.2e1_dp*t101*t103*(-0.5625000000e1_dp &
1437 : *t961*t1*t212*t172 + 0.4500000000e1_dp*t417*t418*t404 &
1438 : + 0.1500000000e1_dp*t417*t49*t94*t172 - 0.1000000000e1_dp* &
1439 : t105*t109*t404 + 0.2250000000e1_dp*t417*t1*t258*t172 - 0.1500000000e1_dp &
1440 : *t105*t31*t933 + 0.3333333334e0_dp*t105*t281* &
1441 : t172) + 0.1250000000e0_dp*t722*t118*t860 - 0.8333333335e-1_dp*t289 &
1442 : *t435*t212 - 0.1666666667e0_dp*t289*t118*t867 + 0.5555555555e-1_dp &
1443 : *t289*t293*t368 - 0.1111111111e0_dp*t117*t1002*t94 &
1444 0 : - 0.1111111111e0_dp*t117*t293*t404
1445 0 : t1013 = t37*t492
1446 0 : t1044 = t769*pi
1447 : t1069 = 0.5400000000e2_dp*t1044*t8*t212*t172 - 0.3600000000e2_dp &
1448 : *t451*t452*t404 - 0.2400000000e2_dp*t451*t37*t94*t172 + &
1449 : 0.1200000000e2_dp*t128*t132*t404 - 0.1800000000e2_dp*t451*t8* &
1450 : t258*t172 + 0.8999999998e1_dp*t128*t43*t933 - 0.2000000000e1_dp &
1451 0 : *t128*t323*t172
1452 0 : t1091 = t127*t172*t46
1453 : t1102 = t1069*t46 + 0.8999999998e1_dp*t326*t40*t127*t467 + REAL(2 &
1454 : *t136*t462, KIND=dp) + 0.8999999998e1_dp*t328*t40*t127*t467 - &
1455 : 0.5555555558e-1_dp*t39*t933*t52 - 0.5000000001e0_dp*t258*t127 &
1456 : *t466 + 0.7407407410e-1_dp*t470*t143 + 0.6666666668e0_dp*t94*t478 &
1457 : *t1091 - 0.1111111112e0_dp*t470*t48*t148 - 0.1111111112e0_dp &
1458 0 : *t335*t486 - 0.1000000001e1_dp*t94*t135*t1091
1459 : t1136 = -0.6172839508e-1_dp*t190*t339 - 0.5555555556e0_dp*t41/t7 &
1460 : *t466 + 0.7407407410e-1_dp*t482*t343 + 0.7407407410e-1_dp*t146* &
1461 : t141*t462*t46 + 0.6666666668e0_dp*t479*t135*t172*t46 - 0.5555555558e-1_dp &
1462 : *t482*t347 - 0.5555555558e-1_dp*t146*t49*t1069 &
1463 : *t46 - 0.5000000001e0_dp*t41*t326*t466 - 0.5555555558e-1_dp*t482 &
1464 : *t351 - 0.1111111112e0_dp*t146*t147*t463 - 0.5000000001e0_dp* &
1465 0 : t41*t328*t466
1466 : t1141 = -0.1666666667e0_dp*t289*t297*t368 + 0.3333333334e0_dp*t117 &
1467 : *t1013*t94 + 0.3333333334e0_dp*t117*t297*t404 - 0.8333333335e-1_dp &
1468 : *t289*t118*t880 + 0.1666666667e0_dp*t117*t435*t258 + &
1469 : 0.1666666667e0_dp*t117*t118*t933 + 0.7407407405e-1_dp*t117*t735 &
1470 : *t172 + 0.1481481481e0_dp*t36*t304*t196 - 0.1111111111e0_dp* &
1471 : t117*t739*t172 - 0.2222222222e0_dp*t36*t122*t492 + 0.1666666667e0_dp &
1472 : *t117*t746*t172 + 0.3333333334e0_dp*t36*t38*(t1102 &
1473 0 : + t1136)
1474 : t1146 = -0.3333333336e0_dp*t117*t59*t94*t172 - 0.6666666672e0_dp &
1475 : *t36*t372 - 0.6666666672e0_dp*t36*t405 - 0.6666666672e0_dp*t36 &
1476 : *t408 - 0.4444444448e0_dp*t64*t857 + 0.8333333340e-1_dp*t605*t60 &
1477 : *t860 - 0.1666666668e0_dp*t211*t365*t212 - 0.3333333336e0_dp* &
1478 : t211*t60*t867 - 0.3333333336e0_dp*t211*t207*t368 - 0.6666666672e0_dp &
1479 : *t68*t857*t94 - 0.6666666672e0_dp*t68*t207*t404 - 0.1666666668e0_dp &
1480 : *t211*t60*t880 - 0.3333333336e0_dp*t68*t365* &
1481 : t258 - 0.3333333336e0_dp*t68*t60*t933 - 0.3333333336e0_dp*t68* &
1482 0 : t601*t172 - 0.2222222224e0_dp*t24*t98*(t1009 + t1141)
1483 :
1484 0 : e_ndrho_rho_rho_spin(ii) = e_ndrho_rho_rho_spin(ii) + t1146*sx
1485 :
1486 0 : t1153 = t27*t590
1487 0 : t1156 = t94*t501
1488 0 : t1163 = t404*t172
1489 0 : t1167 = t94*t529
1490 0 : t1177 = beta*t71
1491 : t1220 = -0.1066666667e2_dp*t1177*t17 + 0.2133333334e2_dp*t11*t377 &
1492 : - 0.1066666667e2_dp*t6*t632*t513 + 0.5333333333e1_dp*t6*t225 &
1493 : *t525 - 0.40e1_dp*t508*t76*t90 + 0.160e2_dp*t11*t10*t384 - &
1494 : 0.80e1_dp*t11*t401 - 0.120e2_dp*t382*t640*t90*t513 + 0.80e1_dp &
1495 : *t382*t230*t400*t168 + 0.40e1_dp*t382*t383*t525 - 0.20e1_dp &
1496 : *t6*t77*(-0.3200000000e2_dp*t1177*t86 + 0.4800000000e2_dp*t6 &
1497 0 : *t397 - 0.2400000000e2_dp*t245/t657/rho*t669)
1498 0 : t1284 = t37*t586
1499 : t1334 = 0.5400000000e2_dp*t1044*t452*t501 - 0.3600000000e2_dp*t451 &
1500 : *t8*t404*t172 - 0.1800000000e2_dp*t451*t452*t529 + 0.8999999998e1_dp &
1501 : *t128*t43*t1220 - 0.1200000000e2_dp*t313*t132*t501 &
1502 0 : + 0.5999999999e1_dp*t128*t132*t529
1503 0 : t1341 = t501*t46
1504 0 : t1345 = t529*t46
1505 0 : t1370 = t40*pi
1506 : t1396 = t1334*t46 + 0.1800000000e2_dp*t462*t40*t127*t467 - 0.2250000000e2_dp &
1507 : *t464*t312*t43*t1341 + 0.8999999998e1_dp*t465 &
1508 : *t43*t1345 - 0.1000000000e1_dp*t404*t127*t466 + 0.8099999996e2_dp &
1509 : *t135*t571*t573*t533*t2*t1341 - 0.5555555558e-1_dp*t39 &
1510 : *t1220*t52 - 0.5000000001e0_dp*t473*t1345 + 0.3333333334e0_dp* &
1511 : t479*t1345 + 0.1000000000e1_dp*t94*t312*t1341 - 0.4500000000e1_dp &
1512 : *t94*t573*t501*t1370*t8*t46 + 0.3703703705e-1_dp*t580 &
1513 : *t143 + 0.3000000000e1_dp*t312*t37*t501*t1370*t46 - 0.5555555558e-1_dp &
1514 : *t580*t48*t148 - 0.1111111112e0_dp*t482*t486 - 0.5555555558e-1_dp &
1515 : *t146*t49*t1334*t46 - 0.1000000000e1_dp*t41* &
1516 0 : t462*t466 - 0.5000000001e0_dp*t489*t1345
1517 : t1400 = -0.3600000000e2_dp*t412*t313*t562*t113 + 0.1800000000e2_dp &
1518 : *t413*t566*t113 + 0.3600000000e2_dp*t413*t186*t429 + 0.1620000000e3_dp &
1519 : *t26*t533*t100*t574*t576*t113 + 0.2e1_dp*t101 &
1520 : *t103*(-0.5625000000e1_dp*t961*t418*t501 + 0.4500000000e1_dp &
1521 : *t417*t1*t404*t172 + 0.2250000000e1_dp*t417*t418*t529 - &
1522 : 0.1500000000e1_dp*t105*t31*t1220 + 0.7500000000e0_dp*t271*t109 &
1523 : *t501 - 0.5000000000e0_dp*t105*t109*t529) + 0.1250000000e0_dp* &
1524 : t722*t118*t1156 - 0.1666666667e0_dp*t289*t435*t368 - 0.1666666667e0_dp &
1525 : *t289*t118*t1163 - 0.8333333335e-1_dp*t289*t118*t1167 &
1526 : + 0.1666666667e0_dp*t117*t1284*t94 + 0.3333333334e0_dp*t117 &
1527 : *t435*t404 + 0.1666666667e0_dp*t117*t118*t1220 + 0.2777777778e-1_dp &
1528 : *t289*t293*t501 - 0.1111111111e0_dp*t117*t1002*t172 &
1529 : - 0.5555555555e-1_dp*t117*t293*t529 - 0.1111111111e0_dp*t36*t122 &
1530 : *t586 - 0.8333333335e-1_dp*t289*t297*t501 + 0.3333333334e0_dp &
1531 : *t117*t1013*t172 + 0.1666666667e0_dp*t117*t297*t529 + 0.3333333334e0_dp &
1532 0 : *t36*t38*t1396
1533 : t1404 = -0.1666666668e0_dp*t116*t502 - 0.6666666672e0_dp*t36*t505 &
1534 : - 0.3333333336e0_dp*t36*t530 - 0.2222222224e0_dp*t64*t1153 + 0.8333333340e-1_dp &
1535 : *t605*t60*t1156 - 0.3333333336e0_dp*t211*t365 &
1536 : *t368 - 0.3333333336e0_dp*t211*t60*t1163 - 0.1666666668e0_dp*t211 &
1537 : *t60*t1167 - 0.3333333336e0_dp*t68*t1153*t94 - 0.6666666672e0_dp &
1538 : *t68*t365*t404 - 0.3333333336e0_dp*t68*t60*t1220 - 0.1666666668e0_dp &
1539 : *t211*t207*t501 - 0.6666666672e0_dp*t68*t857* &
1540 : t172 - 0.3333333336e0_dp*t68*t207*t529 - 0.2222222224e0_dp*t24* &
1541 0 : t98*t1400
1542 :
1543 0 : e_ndrho_ndrho_rho_spin(ii) = e_ndrho_ndrho_rho_spin(ii) + t1404*sx
1544 :
1545 0 : t1405 = t501*t172
1546 0 : t1412 = t172*t529
1547 : t1449 = -0.120e2_dp*t508*t76*t168 + 0.240e2_dp*t11*t514 - 0.120e2_dp &
1548 : *t11*t526 - 0.120e2_dp*t6*t641*t513*t168 + 0.120e2_dp*t382 &
1549 : *t230*t168*t525 - 0.20e1_dp*t6*t77*(-0.240e2_dp*beta*t521 &
1550 0 : *t250*ndrho + 0.180e2_dp*t393/t657*t669)
1551 0 : t1456 = t1405*t103
1552 0 : t1467 = t533*pi
1553 0 : t1472 = t572*t21
1554 : t1553 = 0.1350000000e3_dp*t537/t22/t572*rho*t1456 - 0.8100000000e2_dp &
1555 : *t534*t536*t539*rho*t172*t103*t529 - 0.2430000000e3_dp &
1556 : *t1467*t100/t570/omega/t22/t1472*t140*t1456 - &
1557 : 0.1125000000e2_dp*t177*t687*t1*t1405 + 0.1350000000e2_dp*t176 &
1558 : *t103*t28*t270*t1*t1412 - 0.3000000000e1_dp*t177*t105* &
1559 : t1*t1449 + 0.1250000000e0_dp*t722*t118*t1405 - 0.2500000000e0_dp &
1560 : *t289*t435*t501 - 0.2500000000e0_dp*t289*t118*t1412 + 0.5000000001e0_dp &
1561 : *t117*t1284*t172 + 0.5000000001e0_dp*t117*t435 &
1562 : *t529 + 0.1666666667e0_dp*t117*t118*t1449 + 0.3333333334e0_dp*t36 &
1563 : *t38*(0.6750000000e2_dp*t1044*t8*t1405*t46 - 0.6750000000e2_dp &
1564 : *t451*t186*t1345 - 0.5264999998e3_dp*t571/t1472*t533 &
1565 : *t2*t1405*t46 + 0.8999999998e1_dp*t185*t8*t1449*t46 + 0.2429999999e3_dp &
1566 : *t575*t2*t529*t466 + 0.7289999995e3_dp/t570/t39 &
1567 : /t572/t126*t1467*t7*t1405*t46 - 0.5555555558e-1_dp*t39 &
1568 0 : *t1449*t52 - 0.5000000001e0_dp*t41*t1449*t46)
1569 :
1570 : e_ndrho_ndrho_ndrho_spin(ii) = e_ndrho_ndrho_ndrho_spin(ii) + (0.8333333340e-1_dp*t605*t60*t1405 - &
1571 : 0.5000000004e0_dp*t211*t365*t501 - 0.5000000004e0_dp*t211*t60*t1412 - 0.1000000001e1_dp &
1572 : *t68*t1153*t172 - 0.1000000001e1_dp*t68*t365*t529 - 0.3333333336e0_dp &
1573 : *t68*t60*t1449 - 0.2222222224e0_dp*t24*t98*t1553) &
1574 0 : *sx
1575 :
1576 : END IF
1577 : END IF
1578 : END DO
1579 : !$OMP END DO
1580 :
1581 104 : END SUBROUTINE xb88_lr_lsd_calc
1582 :
1583 : END MODULE xc_xbecke88_long_range
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