Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Calculates the exchange energy based on the Becke-Roussel exchange
10 : !> hole. Takes advantage of an analytical representation of the hole
11 : !> in order to avoid solving a non-linear equation by means of Newton-
12 : !> Raphson algorithm
13 : !> \note
14 : !> \par History
15 : !> 12.2008 created [mguidon]
16 : !> \author mguidon
17 : ! **************************************************************************************************
18 : MODULE xc_xbecke_roussel
19 : USE bibliography, ONLY: BeckeRoussel1989,&
20 : Proynov2007,&
21 : cite_reference
22 : USE input_section_types, ONLY: section_vals_type,&
23 : section_vals_val_get
24 : USE kinds, ONLY: dp
25 : USE mathconstants, ONLY: pi
26 : USE xc_derivative_desc, ONLY: &
27 : deriv_laplace_rho, deriv_laplace_rhoa, deriv_laplace_rhob, deriv_norm_drho, &
28 : deriv_norm_drhoa, deriv_norm_drhob, deriv_rho, deriv_rhoa, deriv_rhob, deriv_tau, &
29 : deriv_tau_a, deriv_tau_b
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 : PRIVATE
41 :
42 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
43 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_xbecke_roussel'
44 :
45 : REAL(dp), PARAMETER, PRIVATE :: br_a1 = 1.5255251812009530_dp, &
46 : br_a2 = 0.4576575543602858_dp, &
47 : br_a3 = 0.4292036732051034_dp, &
48 : br_c0 = 0.7566445420735584_dp, &
49 : br_c1 = -2.6363977871370960_dp, &
50 : br_c2 = 5.4745159964232880_dp, &
51 : br_c3 = -12.657308127108290_dp, &
52 : br_c4 = 4.1250584725121360_dp, &
53 : br_c5 = -30.425133957163840_dp, &
54 : br_b0 = 0.4771976183772063_dp, &
55 : br_b1 = -1.7799813494556270_dp, &
56 : br_b2 = 3.8433841862302150_dp, &
57 : br_b3 = -9.5912050880518490_dp, &
58 : br_b4 = 2.1730180285916720_dp, &
59 : br_b5 = -30.425133851603660_dp, &
60 : br_d0 = 0.00004435009886795587_dp, &
61 : br_d1 = 0.58128653604457910_dp, &
62 : br_d2 = 66.742764515940610_dp, &
63 : br_d3 = 434.26780897229770_dp, &
64 : br_d4 = 824.7765766052239000_dp, &
65 : br_d5 = 1657.9652731582120_dp, &
66 : br_e0 = 0.00003347285060926091_dp, &
67 : br_e1 = 0.47917931023971350_dp, &
68 : br_e2 = 62.392268338574240_dp, &
69 : br_e3 = 463.14816427938120_dp, &
70 : br_e4 = 785.2360350104029000_dp, &
71 : br_e5 = 1657.962968223273000000_dp, &
72 : br_BB = 2.085749716493756_dp
73 :
74 : PUBLIC :: xbecke_roussel_lda_info, xbecke_roussel_lsd_info, xbecke_roussel_lda_eval, &
75 : xbecke_roussel_lsd_eval, x_br_lsd_y_lte_0, x_br_lsd_y_gt_0, x_br_lsd_y_lte_0_cutoff, &
76 : x_br_lsd_y_gt_0_cutoff
77 : CONTAINS
78 :
79 : ! **************************************************************************************************
80 : !> \brief return various information on the functional
81 : !> \param reference string with the reference of the actual functional
82 : !> \param shortform string with the shortform of the functional name
83 : !> \param needs the components needed by this functional are set to
84 : !> true (does not set the unneeded components to false)
85 : !> \param max_deriv controls the number of derivatives
86 : !> \par History
87 : !> 12.2008 created [mguidon]
88 : !> \author mguidon
89 : ! **************************************************************************************************
90 99 : SUBROUTINE xbecke_roussel_lda_info(reference, shortform, needs, max_deriv)
91 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
92 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
93 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
94 :
95 99 : CALL cite_reference(BeckeRoussel1989)
96 99 : CALL cite_reference(Proynov2007)
97 99 : IF (PRESENT(reference)) THEN
98 : reference = "A.D. Becke, M.R. Roussel, "// &
99 3 : "Phys. Rev. A, vol. 39, n 8, pp. 3761-3767, (1989) {spin unpolarized}"
100 : END IF
101 99 : IF (PRESENT(shortform)) THEN
102 3 : shortform = "Becke-Roussel exchange hole (spin unpolarized)"
103 : END IF
104 99 : IF (PRESENT(needs)) THEN
105 96 : needs%rho = .TRUE.
106 96 : needs%norm_drho = .TRUE.
107 96 : needs%tau = .TRUE.
108 96 : needs%laplace_rho = .TRUE.
109 : END IF
110 :
111 99 : IF (PRESENT(max_deriv)) max_deriv = 1
112 :
113 99 : END SUBROUTINE xbecke_roussel_lda_info
114 :
115 : ! **************************************************************************************************
116 : !> \brief return various information on the functional
117 : !> \param reference string with the reference of the actual functional
118 : !> \param shortform string with the shortform of the functional name
119 : !> \param needs the components needed by this functional are set to
120 : !> true (does not set the unneeded components to false)
121 : !> \param max_deriv ...
122 : !> \par History
123 : !> 12.2008 created [mguidon]
124 : !> \author mguidon
125 : ! **************************************************************************************************
126 64 : SUBROUTINE xbecke_roussel_lsd_info(reference, shortform, needs, max_deriv)
127 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
128 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
129 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
130 :
131 64 : CALL cite_reference(BeckeRoussel1989)
132 64 : CALL cite_reference(Proynov2007)
133 64 : IF (PRESENT(reference)) THEN
134 : reference = "A.D. Becke, M.R. Roussel, "// &
135 2 : "Phys. Rev. A, vol. 39, n 8, pp. 3761-3767, (1989) {spin polarized}"
136 : END IF
137 64 : IF (PRESENT(shortform)) THEN
138 2 : shortform = "Becke-Roussel exchange hole (spin polarized)"
139 : END IF
140 64 : IF (PRESENT(needs)) THEN
141 62 : needs%rho_spin = .TRUE.
142 62 : needs%norm_drho_spin = .TRUE.
143 62 : needs%tau_spin = .TRUE.
144 62 : needs%laplace_rho_spin = .TRUE.
145 : END IF
146 64 : IF (PRESENT(max_deriv)) max_deriv = 1
147 :
148 64 : END SUBROUTINE xbecke_roussel_lsd_info
149 :
150 : ! **************************************************************************************************
151 : !> \brief evaluates the Becke Roussel exchange functional for lda
152 : !> \param rho_set the density where you want to evaluate the functional
153 : !> \param deriv_set place where to store the functional derivatives (they are
154 : !> added to the derivatives)
155 : !> \param grad_deriv degree of the derivative that should be evaluated,
156 : !> if positive all the derivatives up to the given degree are evaluated,
157 : !> if negative only the given degree is calculated
158 : !> \param br_params parameters for the becke roussel functional
159 : !> \par History
160 : !> 12.2008 created [mguidon]
161 : !> \author mguidon
162 : ! **************************************************************************************************
163 420 : SUBROUTINE xbecke_roussel_lda_eval(rho_set, deriv_set, grad_deriv, br_params)
164 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
165 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
166 : INTEGER, INTENT(in) :: grad_deriv
167 : TYPE(section_vals_type), POINTER :: br_params
168 :
169 : CHARACTER(len=*), PARAMETER :: routineN = 'xbecke_roussel_lda_eval'
170 :
171 : INTEGER :: handle, npoints
172 : INTEGER, DIMENSION(2, 3) :: bo
173 : REAL(dp) :: gamma, R, sx
174 : REAL(kind=dp) :: epsilon_rho
175 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
176 84 : POINTER :: dummy, e_0, e_laplace_rho, e_ndrho, &
177 84 : e_rho, e_tau, laplace_rho, norm_drho, &
178 84 : rho, tau
179 : TYPE(xc_derivative_type), POINTER :: deriv
180 :
181 84 : CALL timeset(routineN, handle)
182 :
183 : CALL xc_rho_set_get(rho_set, rho=rho, norm_drho=norm_drho, &
184 : tau=tau, laplace_rho=laplace_rho, local_bounds=bo, &
185 84 : rho_cutoff=epsilon_rho)
186 84 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
187 :
188 84 : dummy => rho
189 :
190 84 : e_0 => dummy
191 84 : e_rho => dummy
192 84 : e_ndrho => dummy
193 84 : e_tau => dummy
194 84 : e_laplace_rho => dummy
195 :
196 84 : IF (grad_deriv >= 0) THEN
197 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
198 84 : allocate_deriv=.TRUE.)
199 84 : CALL xc_derivative_get(deriv, deriv_data=e_0)
200 : END IF
201 84 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
202 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
203 84 : allocate_deriv=.TRUE.)
204 84 : CALL xc_derivative_get(deriv, deriv_data=e_rho)
205 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
206 84 : allocate_deriv=.TRUE.)
207 84 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
208 : deriv => xc_dset_get_derivative(deriv_set, [deriv_tau], &
209 84 : allocate_deriv=.TRUE.)
210 84 : CALL xc_derivative_get(deriv, deriv_data=e_tau)
211 : deriv => xc_dset_get_derivative(deriv_set, [deriv_laplace_rho], &
212 84 : allocate_deriv=.TRUE.)
213 84 : CALL xc_derivative_get(deriv, deriv_data=e_laplace_rho)
214 : END IF
215 84 : IF (grad_deriv > 1 .OR. grad_deriv < -1) THEN
216 0 : CPABORT("derivatives bigger than 1 not implemented")
217 : END IF
218 :
219 84 : CALL section_vals_val_get(br_params, "scale_x", r_val=sx)
220 84 : CALL section_vals_val_get(br_params, "CUTOFF_RADIUS", r_val=R)
221 84 : CALL section_vals_val_get(br_params, "GAMMA", r_val=gamma)
222 :
223 : !$OMP PARALLEL DEFAULT(NONE) &
224 : !$OMP SHARED(rho, norm_drho, laplace_rho, tau, e_0, e_rho) &
225 : !$OMP SHARED(e_ndrho, e_tau, e_laplace_rho, grad_deriv) &
226 : !$OMP SHARED(npoints, epsilon_rho) &
227 84 : !$OMP SHARED(sx, r, gamma)
228 :
229 : CALL xbecke_roussel_lda_calc(rho=rho, norm_drho=norm_drho, &
230 : laplace_rho=laplace_rho, tau=tau, e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, &
231 : e_tau=e_tau, e_laplace_rho=e_laplace_rho, grad_deriv=grad_deriv, &
232 : npoints=npoints, epsilon_rho=epsilon_rho, &
233 : sx=sx, R=R, gamma=gamma)
234 :
235 : !$OMP END PARALLEL
236 :
237 84 : CALL timestop(handle)
238 84 : END SUBROUTINE xbecke_roussel_lda_eval
239 :
240 : ! **************************************************************************************************
241 : !> \brief Precalculates which branch of the code has to be taken
242 : !> There are two main branches, one for a truncated potential and a cutoff
243 : !> radius, the other for the full coulomb interaction. In the end, the code
244 : !> for the lsd part will be called and the lda part is obtained via spin
245 : !> scaling relations
246 : !> \param rho grid values
247 : !> \param norm_drho grid values
248 : !> \param laplace_rho grid values
249 : !> \param tau grid values
250 : !> \param e_0 energies and derivatives
251 : !> \param e_rho energies and derivatives
252 : !> \param e_ndrho energies and derivatives
253 : !> \param e_tau energies and derivatives
254 : !> \param e_laplace_rho energies and derivatives
255 : !> \param grad_deriv degree of the derivative that should be evaluated,
256 : !> if positive all the derivatives up to the given degree are evaluated,
257 : !> if negative only the given degree is calculated
258 : !> \param npoints size of the grids
259 : !> \param epsilon_rho cutoffs
260 : !> \param sx scales the exchange potential and energies
261 : !> \param R cutoff Radius for truncated case
262 : !> \param gamma parameter from original publication, usually set to 1
263 : !> \par History
264 : !> 12.2008 created [mguidon]
265 : !> \author mguidon
266 : ! **************************************************************************************************
267 84 : SUBROUTINE xbecke_roussel_lda_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, &
268 84 : e_ndrho, e_tau, e_laplace_rho, grad_deriv, npoints, &
269 : epsilon_rho, sx, R, gamma)
270 :
271 : INTEGER, INTENT(in) :: npoints, grad_deriv
272 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0
273 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(in) :: tau, laplace_rho, norm_drho, rho
274 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, R, gamma
275 :
276 : INTEGER :: ip
277 : REAL(dp) :: e_diff, e_old, my_laplace_rho, my_ndrho, &
278 : my_rho, my_tau, t1, t15, t16, t2, t3, &
279 : t4, t5, t8, t9, yval
280 :
281 : ! Precalculate y, in order to chose the correct branch afterwards
282 :
283 : !$OMP DO
284 :
285 : DO ip = 1, npoints
286 1283968 : my_rho = 0.5_dp*MAX(rho(ip), 0.0_dp)
287 1283968 : IF (my_rho > epsilon_rho) THEN
288 1283968 : my_ndrho = 0.5_dp*MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp)
289 1283968 : my_tau = 0.5_dp*MAX(EPSILON(0.0_dp)*1.e4_dp, tau(ip))
290 1283968 : my_laplace_rho = 0.5_dp*laplace_rho(ip)
291 :
292 1283968 : t1 = pi**(0.1e1_dp/0.3e1_dp)
293 1283968 : t2 = t1**2
294 1283968 : t3 = my_rho**(0.1e1_dp/0.3e1_dp)
295 1283968 : t4 = t3**2
296 1283968 : t5 = t4*my_rho
297 1283968 : t8 = my_ndrho**2
298 1283968 : t9 = 0.1e1_dp/my_rho
299 : ! *** CP2K defines tau in a different way as compared to Becke !!!
300 1283968 : t15 = my_laplace_rho/0.6e1_dp - gamma*(2.0_dp*my_tau - t8*t9/0.4e1_dp)/0.3e1_dp
301 1283968 : t16 = 0.1e1_dp/t15
302 1283968 : yval = 0.2e1_dp/0.3e1_dp*t2*t5*t16
303 1283968 : IF (R == 0.0_dp) THEN
304 890752 : IF (yval <= 0.0_dp) THEN
305 138801 : e_old = e_0(ip)
306 : CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
307 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
308 138801 : sx, gamma, grad_deriv)
309 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
310 138801 : e_diff = e_0(ip) - e_old
311 138801 : e_0(ip) = e_0(ip) + e_diff
312 : ELSE
313 751951 : e_old = e_0(ip)
314 : CALL x_br_lsd_y_gt_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
315 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
316 751951 : sx, gamma, grad_deriv)
317 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
318 751951 : e_diff = e_0(ip) - e_old
319 751951 : e_0(ip) = e_0(ip) + e_diff
320 : END IF
321 : ELSE
322 393216 : IF (yval <= 0.0_dp) THEN
323 10559 : e_old = e_0(ip)
324 : CALL x_br_lsd_y_lte_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
325 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
326 10559 : sx, R, gamma, grad_deriv)
327 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
328 10559 : e_diff = e_0(ip) - e_old
329 10559 : e_0(ip) = e_0(ip) + e_diff
330 : ELSE
331 382657 : e_old = e_0(ip)
332 : CALL x_br_lsd_y_gt_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
333 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
334 382657 : sx, R, gamma, grad_deriv)
335 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
336 382657 : e_diff = e_0(ip) - e_old
337 382657 : e_0(ip) = e_0(ip) + e_diff
338 : END IF
339 : END IF
340 : END IF
341 : END DO
342 :
343 : !$OMP END DO
344 :
345 84 : END SUBROUTINE xbecke_roussel_lda_calc
346 :
347 : ! **************************************************************************************************
348 : !> \brief evaluates the Becke Roussel exchange functional for lda
349 : !> \param rho_set the density where you want to evaluate the functional
350 : !> \param deriv_set place where to store the functional derivatives (they are
351 : !> added to the derivatives)
352 : !> \param grad_deriv degree of the derivative that should be evaluated,
353 : !> if positive all the derivatives up to the given degree are evaluated,
354 : !> if negative only the given degree is calculated
355 : !> \param br_params parameters for the becke roussel functional
356 : !> \par History
357 : !> 12.2008 created [mguidon]
358 : !> \author mguidon
359 : ! **************************************************************************************************
360 270 : SUBROUTINE xbecke_roussel_lsd_eval(rho_set, deriv_set, grad_deriv, br_params)
361 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
362 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
363 : INTEGER, INTENT(in) :: grad_deriv
364 : TYPE(section_vals_type), POINTER :: br_params
365 :
366 : CHARACTER(len=*), PARAMETER :: routineN = 'xbecke_roussel_lsd_eval'
367 :
368 : INTEGER :: handle, npoints
369 : INTEGER, DIMENSION(2, 3) :: bo
370 : REAL(dp) :: gamma, R, sx
371 : REAL(kind=dp) :: epsilon_rho
372 54 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_laplace_rhoa, &
373 54 : e_laplace_rhob, e_ndrhoa, e_ndrhob, e_rhoa, e_rhob, e_tau_a, e_tau_b, laplace_rhoa, &
374 54 : laplace_rhob, norm_drhoa, norm_drhob, rhoa, rhob, tau_a, tau_b
375 : TYPE(xc_derivative_type), POINTER :: deriv
376 :
377 54 : CALL timeset(routineN, handle)
378 :
379 : CALL xc_rho_set_get(rho_set, rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
380 : norm_drhob=norm_drhob, tau_a=tau_a, tau_b=tau_b, laplace_rhoa=laplace_rhoa, &
381 : laplace_rhob=laplace_rhob, local_bounds=bo, &
382 54 : rho_cutoff=epsilon_rho)
383 54 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
384 :
385 54 : dummy => rhoa
386 :
387 54 : e_0 => dummy
388 54 : e_rhoa => dummy
389 54 : e_rhob => dummy
390 54 : e_ndrhoa => dummy
391 54 : e_ndrhob => dummy
392 54 : e_tau_a => dummy
393 54 : e_tau_b => dummy
394 54 : e_laplace_rhoa => dummy
395 54 : e_laplace_rhob => dummy
396 :
397 54 : IF (grad_deriv >= 0) THEN
398 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
399 54 : allocate_deriv=.TRUE.)
400 54 : CALL xc_derivative_get(deriv, deriv_data=e_0)
401 : END IF
402 54 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
403 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa], &
404 40 : allocate_deriv=.TRUE.)
405 40 : CALL xc_derivative_get(deriv, deriv_data=e_rhoa)
406 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob], &
407 40 : allocate_deriv=.TRUE.)
408 40 : CALL xc_derivative_get(deriv, deriv_data=e_rhob)
409 :
410 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa], &
411 40 : allocate_deriv=.TRUE.)
412 40 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa)
413 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob], &
414 40 : allocate_deriv=.TRUE.)
415 40 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhob)
416 :
417 : deriv => xc_dset_get_derivative(deriv_set, [deriv_tau_a], &
418 40 : allocate_deriv=.TRUE.)
419 40 : CALL xc_derivative_get(deriv, deriv_data=e_tau_a)
420 : deriv => xc_dset_get_derivative(deriv_set, [deriv_tau_b], &
421 40 : allocate_deriv=.TRUE.)
422 40 : CALL xc_derivative_get(deriv, deriv_data=e_tau_b)
423 :
424 : deriv => xc_dset_get_derivative(deriv_set, [deriv_laplace_rhoa], &
425 40 : allocate_deriv=.TRUE.)
426 40 : CALL xc_derivative_get(deriv, deriv_data=e_laplace_rhoa)
427 : deriv => xc_dset_get_derivative(deriv_set, [deriv_laplace_rhob], &
428 40 : allocate_deriv=.TRUE.)
429 40 : CALL xc_derivative_get(deriv, deriv_data=e_laplace_rhob)
430 : END IF
431 54 : IF (grad_deriv > 1 .OR. grad_deriv < -1) THEN
432 0 : CPABORT("derivatives bigger than 1 not implemented")
433 : END IF
434 :
435 54 : CALL section_vals_val_get(br_params, "scale_x", r_val=sx)
436 54 : CALL section_vals_val_get(br_params, "CUTOFF_RADIUS", r_val=R)
437 54 : CALL section_vals_val_get(br_params, "GAMMA", r_val=gamma)
438 :
439 : !$OMP PARALLEL DEFAULT (NONE) &
440 : !$OMP SHARED(rhoa, norm_drhoa, laplace_rhoa, tau_a, e_0) &
441 : !$OMP SHARED(e_rhoa, e_ndrhoa, e_tau_a, e_laplace_rhoa) &
442 : !$OMP SHARED(grad_deriv, npoints, epsilon_rho) &
443 : !$OMP SHARED(sx, r, gamma) &
444 : !$OMP SHARED(rhob, norm_drhob, laplace_rhob, tau_b, e_rhob) &
445 54 : !$OMP SHARED(e_ndrhob, e_tau_b, e_laplace_rhob)
446 :
447 : CALL xbecke_roussel_lsd_calc(rho=rhoa, norm_drho=norm_drhoa, &
448 : laplace_rho=laplace_rhoa, tau=tau_a, e_0=e_0, e_rho=e_rhoa, e_ndrho=e_ndrhoa, &
449 : e_tau=e_tau_a, e_laplace_rho=e_laplace_rhoa, grad_deriv=grad_deriv, &
450 : npoints=npoints, epsilon_rho=epsilon_rho, &
451 : sx=sx, R=R, gamma=gamma)
452 :
453 : CALL xbecke_roussel_lsd_calc(rho=rhob, norm_drho=norm_drhob, &
454 : laplace_rho=laplace_rhob, tau=tau_b, e_0=e_0, e_rho=e_rhob, e_ndrho=e_ndrhob, &
455 : e_tau=e_tau_b, e_laplace_rho=e_laplace_rhob, grad_deriv=grad_deriv, &
456 : npoints=npoints, epsilon_rho=epsilon_rho, &
457 : sx=sx, R=R, gamma=gamma)
458 :
459 : !$OMP END PARALLEL
460 :
461 54 : CALL timestop(handle)
462 54 : END SUBROUTINE xbecke_roussel_lsd_eval
463 :
464 : ! **************************************************************************************************
465 : !> \brief Precalculates which branch of the code has to be taken
466 : !> There are two main branches, one for a truncated potential and a cutoff
467 : !> radius, the other for the full coulomb interaction
468 : !> \param rho grid values
469 : !> \param norm_drho grid values
470 : !> \param laplace_rho grid values
471 : !> \param tau grid values
472 : !> \param e_0 energies and derivatives
473 : !> \param e_rho energies and derivatives
474 : !> \param e_ndrho energies and derivatives
475 : !> \param e_tau energies and derivatives
476 : !> \param e_laplace_rho energies and derivatives
477 : !> \param grad_deriv degree of the derivative that should be evaluated,
478 : !> if positive all the derivatives up to the given degree are evaluated,
479 : !> if negative only the given degree is calculated
480 : !> \param npoints size of the grids
481 : !> \param epsilon_rho cutoffs
482 : !> \param sx scales the exchange potential and energies
483 : !> \param R cutoff Radius for truncated case
484 : !> \param gamma parameter from original publication, usually set to 1
485 : !> \par History
486 : !> 12.2008 created [mguidon]
487 : !> \author mguidon
488 : ! **************************************************************************************************
489 108 : SUBROUTINE xbecke_roussel_lsd_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, &
490 108 : e_ndrho, e_tau, e_laplace_rho, grad_deriv, npoints, &
491 : epsilon_rho, sx, R, gamma)
492 :
493 : INTEGER, INTENT(in) :: npoints, grad_deriv
494 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0
495 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(in) :: tau, laplace_rho, norm_drho, rho
496 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, R, gamma
497 :
498 : INTEGER :: ip
499 : REAL(dp) :: my_laplace_rho, my_ndrho, my_rho, &
500 : my_tau, t1, t15, t16, t2, t3, t4, t5, &
501 : t8, t9, yval
502 :
503 : ! Precalculate y, in order to chose the correct branch afterwards
504 :
505 : !$OMP DO
506 :
507 : DO ip = 1, npoints
508 4920750 : my_rho = MAX(rho(ip), 0.0_dp)
509 4920750 : IF (my_rho > epsilon_rho) THEN
510 4920744 : my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp)
511 4920744 : my_tau = 1.0_dp*MAX(EPSILON(0.0_dp)*1.e4_dp, tau(ip))
512 4920744 : my_laplace_rho = 1.0_dp*laplace_rho(ip)
513 :
514 4920744 : t1 = pi**(0.1e1_dp/0.3e1_dp)
515 4920744 : t2 = t1**2
516 4920744 : t3 = my_rho**(0.1e1_dp/0.3e1_dp)
517 4920744 : t4 = t3**2
518 4920744 : t5 = t4*my_rho
519 4920744 : t8 = my_ndrho**2
520 4920744 : t9 = 0.1e1_dp/my_rho
521 : ! *** CP2K defines tau in a different way as compared to Becke !!!
522 4920744 : t15 = my_laplace_rho/0.6e1_dp - gamma*(2.0_dp*my_tau - t8*t9/0.4e1_dp)/0.3e1_dp
523 4920744 : t16 = 0.1e1_dp/t15
524 4920744 : yval = 0.2e1_dp/0.3e1_dp*t2*t5*t16
525 4920744 : IF (R == 0.0_dp) THEN
526 2187000 : IF (yval <= 0.0_dp) THEN
527 : CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
528 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
529 48750 : sx, gamma, grad_deriv)
530 : ELSE
531 : CALL x_br_lsd_y_gt_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
532 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
533 2138250 : sx, gamma, grad_deriv)
534 : END IF
535 : ELSE
536 2733744 : IF (yval <= 0.0_dp) THEN
537 : CALL x_br_lsd_y_lte_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
538 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
539 61160 : sx, R, gamma, grad_deriv)
540 : ELSE
541 : CALL x_br_lsd_y_gt_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0(ip), &
542 : e_rho(ip), e_ndrho(ip), e_tau(ip), e_laplace_rho(ip), &
543 2672584 : sx, R, gamma, grad_deriv)
544 : END IF
545 : END IF
546 : END IF
547 : END DO
548 :
549 : !$OMP END DO
550 :
551 108 : END SUBROUTINE xbecke_roussel_lsd_calc
552 :
553 : ! **************************************************************************************************
554 : !> \brief full range evaluation for y <= 0
555 : !> \param rho ...
556 : !> \param ndrho ...
557 : !> \param tau ...
558 : !> \param laplace_rho ...
559 : !> \param e_0 ...
560 : !> \param e_rho ...
561 : !> \param e_ndrho ...
562 : !> \param e_tau ...
563 : !> \param e_laplace_rho ...
564 : !> \param sx ...
565 : !> \param gamma ...
566 : !> \param grad_deriv ...
567 : !> \par History
568 : !> 12.2008 created [mguidon]
569 : !> \author mguidon
570 : ! **************************************************************************************************
571 187551 : SUBROUTINE x_br_lsd_y_lte_0(rho, ndrho, tau, laplace_rho, e_0, &
572 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
573 : sx, gamma, grad_deriv)
574 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
575 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
576 : REAL(dp), INTENT(IN) :: sx, gamma
577 : INTEGER, INTENT(IN) :: grad_deriv
578 :
579 : REAL(KIND=dp) :: t1, t100, t101, t102, t108, t111, t113, t114, t117, t118, t120, t121, t122, &
580 : t129, t130, t134, t135, t138, t142, t143, t146, t147, t150, t152, t153, t157, t158, t16, &
581 : t161, t164, t165, t166, t169, t17, t170, t172, t173, t19, t199, t2, t20, t202, t207, &
582 : t208, t209, t21, t217, t218, t22, t220, t227, t229, t23, t234, t246, t249, t252, t255, &
583 : t259, t26, t263, t267, t27, t271, t274, t275, t276, t28, t29, t293, t295, t3, t304, t307, &
584 : t308, t32, t320, t33, t34, t340, t341, t342, t344, t346, t349, t35, t350, t353, t354, &
585 : t357, t358, t36, t361, t362, t365, t366, t367, t37, t379, t38
586 : REAL(KIND=dp) :: t381, t387, t39, t4, t401, t42, t422, t43, t434, t435, t436, t44, t448, &
587 : t45, t450, t47, t471, t48, t5, t51, t52, t53, t54, t55, t56, t57, t61, t62, t63, t64, &
588 : t66, t67, t70, t71, t72, t75, t78, t81, t84, t87, t88, t89, t9, t91, t92, t93, t94, t95, &
589 : t96, t97, yval
590 :
591 187551 : IF (grad_deriv >= 0) THEN
592 187551 : t1 = pi**(0.1e1_dp/0.3e1_dp)
593 187551 : t2 = t1**2
594 187551 : t3 = rho**(0.1e1_dp/0.3e1_dp)
595 187551 : t4 = t3**2
596 187551 : t5 = t4*rho
597 187551 : t9 = ndrho**2
598 187551 : t16 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t9/rho/0.4e1_dp)/0.3e1_dp
599 187551 : t17 = 0.1e1_dp/t16
600 187551 : yval = 0.2e1_dp/0.3e1_dp*t2*t5*t17
601 187551 : t19 = t3*rho
602 187551 : t20 = 0.3141592654e1_dp**(0.1e1_dp/0.3e1_dp)
603 187551 : t21 = t19*t20
604 187551 : t22 = br_a1*t2
605 187551 : t23 = t5*t17
606 187551 : t26 = 0.2e1_dp/0.3e1_dp*t22*t23 + br_a2
607 187551 : t27 = ATAN(t26)
608 187551 : t28 = -t27 + br_a3
609 187551 : t29 = br_c1*t2
610 187551 : t32 = t1*pi
611 187551 : t33 = br_c2*t32
612 187551 : t34 = rho**2
613 187551 : t35 = t34*rho
614 187551 : t36 = t3*t35
615 187551 : t37 = t16**2
616 187551 : t38 = 0.1e1_dp/t37
617 187551 : t39 = t36*t38
618 187551 : t42 = pi**2
619 187551 : t43 = br_c3*t42
620 187551 : t44 = t34**2
621 187551 : t45 = t44*rho
622 187551 : t47 = 0.1e1_dp/t37/t16
623 187551 : t48 = t45*t47
624 187551 : t51 = t2*t42
625 187551 : t52 = br_c4*t51
626 187551 : t53 = t44*t34
627 187551 : t54 = t4*t53
628 187551 : t55 = t37**2
629 187551 : t56 = 0.1e1_dp/t55
630 187551 : t57 = t54*t56
631 187551 : t61 = t1*t42*pi
632 187551 : t62 = br_c5*t61
633 187551 : t63 = t44**2
634 187551 : t64 = t3*t63
635 187551 : t66 = 0.1e1_dp/t55/t16
636 187551 : t67 = t64*t66
637 : t70 = br_c0 + 0.2e1_dp/0.3e1_dp*t29*t23 + 0.4e1_dp/0.9e1_dp*t33*t39 &
638 : + 0.8e1_dp/0.27e2_dp*t43*t48 + 0.16e2_dp/0.81e2_dp*t52*t57 + 0.32e2_dp &
639 187551 : /0.243e3_dp*t62*t67
640 187551 : t71 = t28*t70
641 187551 : t72 = br_b1*t2
642 187551 : t75 = br_b2*t32
643 187551 : t78 = br_b3*t42
644 187551 : t81 = br_b4*t51
645 187551 : t84 = br_b5*t61
646 : t87 = br_b0 + 0.2e1_dp/0.3e1_dp*t72*t23 + 0.4e1_dp/0.9e1_dp*t75*t39 &
647 : + 0.8e1_dp/0.27e2_dp*t78*t48 + 0.16e2_dp/0.81e2_dp*t81*t57 + 0.32e2_dp &
648 187551 : /0.243e3_dp*t84*t67
649 187551 : t88 = 0.1e1_dp/t87
650 187551 : t89 = t71*t88
651 187551 : t91 = EXP(t89/0.3e1_dp)
652 187551 : t92 = t21*t91
653 187551 : t93 = 0.1e1_dp/t28
654 187551 : t94 = 0.1e1_dp/t70
655 187551 : t95 = t93*t94
656 187551 : t96 = EXP(-t89)
657 187551 : t97 = t88*t96
658 187551 : t100 = 0.1e1_dp - t96 - t71*t97/0.2e1_dp
659 187551 : t101 = t87*t100
660 187551 : t102 = t95*t101
661 187551 : e_0 = e_0 + (-t92*t102)*sx
662 : END IF
663 187551 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
664 187551 : t108 = t4*t17
665 187551 : t111 = 0.1e1_dp/t3
666 187551 : t113 = t38*gamma
667 187551 : t114 = t113*t9
668 187551 : t117 = 0.10e2_dp/0.9e1_dp*t22*t108 + t22*t111*t114/0.18e2_dp
669 187551 : t118 = t26**2
670 187551 : t120 = 0.1e1_dp/(0.1e1_dp + t118)
671 187551 : t121 = t117*t120
672 187551 : t122 = t70*t88
673 187551 : t129 = t3*t34
674 187551 : t130 = t129*t38
675 187551 : t134 = t47*gamma
676 187551 : t135 = t134*t9
677 187551 : t138 = t44*t47
678 187551 : t142 = t56*gamma
679 187551 : t143 = t142*t9
680 187551 : t146 = t4*t45
681 187551 : t147 = t146*t56
682 187551 : t150 = t4*t44
683 187551 : t152 = t66*gamma
684 187551 : t153 = t152*t9
685 187551 : t157 = t3*t44*t35
686 187551 : t158 = t157*t66
687 187551 : t161 = t3*t53
688 187551 : t164 = 0.1e1_dp/t55/t37
689 187551 : t165 = t164*gamma
690 187551 : t166 = t165*t9
691 : t169 = 0.10e2_dp/0.9e1_dp*t29*t108 + t29*t111*t114/0.18e2_dp + 0.40e2_dp &
692 : /0.27e2_dp*t33*t130 + 0.2e1_dp/0.27e2_dp*t33*t19*t135 + &
693 : 0.40e2_dp/0.27e2_dp*t43*t138 + 0.2e1_dp/0.27e2_dp*t43*t35*t143 + &
694 : 0.320e3_dp/0.243e3_dp*t52*t147 + 0.16e2_dp/0.243e3_dp*t52*t150* &
695 : t153 + 0.800e3_dp/0.729e3_dp*t62*t158 + 0.40e2_dp/0.729e3_dp*t62*t161 &
696 187551 : *t166
697 187551 : t170 = t28*t169
698 187551 : t172 = t87**2
699 187551 : t173 = 0.1e1_dp/t172
700 : t199 = 0.10e2_dp/0.9e1_dp*t72*t108 + t72*t111*t114/0.18e2_dp + 0.40e2_dp &
701 : /0.27e2_dp*t75*t130 + 0.2e1_dp/0.27e2_dp*t75*t19*t135 + &
702 : 0.40e2_dp/0.27e2_dp*t78*t138 + 0.2e1_dp/0.27e2_dp*t78*t35*t143 + &
703 : 0.320e3_dp/0.243e3_dp*t81*t147 + 0.16e2_dp/0.243e3_dp*t81*t150* &
704 : t153 + 0.800e3_dp/0.729e3_dp*t84*t158 + 0.40e2_dp/0.729e3_dp*t84*t161 &
705 187551 : *t166
706 187551 : t202 = -t121*t122 + t170*t88 - t71*t173*t199
707 187551 : t207 = t28**2
708 187551 : t208 = 0.1e1_dp/t207
709 187551 : t209 = t91*t208
710 187551 : t217 = t21*t91*t93
711 187551 : t218 = t70**2
712 187551 : t220 = 0.1e1_dp/t218*t87
713 187551 : t227 = -t202
714 187551 : t229 = t122*t96
715 187551 : t234 = t173*t96
716 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t3*t20*t91*t102 - t21*t202*t91* &
717 : t102/0.3e1_dp - t21*t209*t94*t87*t100*t117*t120 + t217 &
718 : *t220*t100*t169 - t92*t95*t199*t100 - t92*t95*t87* &
719 : (-t227*t96 + t121*t229/0.2e1_dp - t170*t97/0.2e1_dp + t71*t234 &
720 187551 : *t199/0.2e1_dp - t71*t88*t227*t96/0.2e1_dp))*sx
721 187551 : t246 = t4*t38
722 187551 : t249 = t120*t70
723 187551 : t252 = t22*t246*gamma*ndrho*t249*t88
724 187551 : t255 = t113*ndrho
725 187551 : t259 = t134*ndrho
726 187551 : t263 = t142*ndrho
727 187551 : t267 = t152*ndrho
728 187551 : t271 = t165*ndrho
729 : t274 = -t29*t4*t255/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t33*t129*t259 &
730 : - 0.4e1_dp/0.27e2_dp*t43*t44*t263 - 0.32e2_dp/0.243e3_dp*t52*t146 &
731 187551 : *t267 - 0.80e2_dp/0.729e3_dp*t62*t157*t271
732 187551 : t275 = t28*t274
733 187551 : t276 = t275*t88
734 : t293 = -t72*t4*t255/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t75*t129*t259 &
735 : - 0.4e1_dp/0.27e2_dp*t78*t44*t263 - 0.32e2_dp/0.243e3_dp*t81*t146 &
736 187551 : *t267 - 0.80e2_dp/0.729e3_dp*t84*t157*t271
737 187551 : t295 = t71*t173*t293
738 187551 : t304 = t208*t94*t87
739 187551 : t307 = t100*br_a1*t2
740 187551 : t308 = ndrho*t120
741 187551 : t320 = -t252/0.9e1_dp - t276 + t295
742 : e_ndrho = e_ndrho + (-t21*(t252/0.27e2_dp + t276/0.3e1_dp - t295/0.3e1_dp)*t91 &
743 : *t102 + t34*t20*t91*t304*t307*t113*t308/0.9e1_dp + t217 &
744 : *t220*t100*t274 - t92*t95*t293*t100 - t92*t95*t87 &
745 : *(-t320*t96 - t22*t246*gamma*t308*t229/0.18e2_dp - t275 &
746 : *t97/0.2e1_dp + t71*t234*t293/0.2e1_dp - t71*t88*t320*t96 &
747 187551 : /0.2e1_dp))*sx
748 187551 : t340 = t5*t38
749 187551 : t341 = t22*t340
750 187551 : t342 = gamma*t120
751 187551 : t344 = t341*t342*t122
752 187551 : t346 = t340*gamma
753 187551 : t349 = t36*t47
754 187551 : t350 = t349*gamma
755 187551 : t353 = t45*t56
756 187551 : t354 = t353*gamma
757 187551 : t357 = t54*t66
758 187551 : t358 = t357*gamma
759 187551 : t361 = t64*t164
760 187551 : t362 = t361*gamma
761 : t365 = 0.4e1_dp/0.9e1_dp*t29*t346 + 0.16e2_dp/0.27e2_dp*t33*t350 + &
762 : 0.16e2_dp/0.27e2_dp*t43*t354 + 0.128e3_dp/0.243e3_dp*t52*t358 + 0.320e3_dp &
763 187551 : /0.729e3_dp*t62*t362
764 187551 : t366 = t28*t365
765 187551 : t367 = t366*t88
766 : t379 = 0.4e1_dp/0.9e1_dp*t72*t346 + 0.16e2_dp/0.27e2_dp*t75*t350 + &
767 : 0.16e2_dp/0.27e2_dp*t78*t354 + 0.128e3_dp/0.243e3_dp*t81*t358 + 0.320e3_dp &
768 187551 : /0.729e3_dp*t84*t362
769 187551 : t381 = t71*t173*t379
770 187551 : t387 = t35*t20
771 187551 : t401 = 0.4e1_dp/0.9e1_dp*t344 - t367 + t381
772 : e_tau = e_tau + (-t21*(-0.4e1_dp/0.27e2_dp*t344 + t367/0.3e1_dp - t381/0.3e1_dp) &
773 : *t91*t102 - 0.4e1_dp/0.9e1_dp*t387*t91*t304*t307*t113* &
774 : t120 + t217*t220*t100*t365 - t92*t95*t379*t100 - t92 &
775 : *t95*t87*(-t401*t96 + 0.2e1_dp/0.9e1_dp*t341*t342*t229 - &
776 : t366*t97/0.2e1_dp + t71*t234*t379/0.2e1_dp - t71*t88*t401 &
777 187551 : *t96/0.2e1_dp))*sx
778 187551 : t422 = t22*t5*t38*t120*t122
779 : t434 = -t29*t340/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t33*t349 - 0.4e1_dp/ &
780 : 0.27e2_dp*t43*t353 - 0.32e2_dp/0.243e3_dp*t52*t357 - 0.80e2_dp/0.729e3_dp &
781 187551 : *t62*t361
782 187551 : t435 = t28*t434
783 187551 : t436 = t435*t88
784 : t448 = -t72*t340/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t75*t349 - 0.4e1_dp/ &
785 : 0.27e2_dp*t78*t353 - 0.32e2_dp/0.243e3_dp*t81*t357 - 0.80e2_dp/0.729e3_dp &
786 187551 : *t84*t361
787 187551 : t450 = t71*t173*t448
788 187551 : t471 = -t422/0.9e1_dp - t436 + t450
789 : e_laplace_rho = e_laplace_rho + (-t21*(t422/0.27e2_dp + t436/0.3e1_dp - t450/0.3e1_dp)*t91* &
790 : t102 + t387*t209*t94*t101*br_a1*t2*t38*t120/0.9e1_dp &
791 : + t217*t220*t100*t434 - t92*t95*t448*t100 - t92*t95 &
792 : *t87*(-t471*t96 - t341*t249*t97/0.18e2_dp - t435*t97/0.2e1_dp &
793 187551 : + t71*t234*t448/0.2e1_dp - t71*t88*t471*t96/0.2e1_dp))*sx
794 : END IF
795 187551 : END SUBROUTINE x_br_lsd_y_lte_0
796 :
797 : ! **************************************************************************************************
798 : !> \brief Full range evaluation for y > 0
799 : !> \param rho ...
800 : !> \param ndrho ...
801 : !> \param tau ...
802 : !> \param laplace_rho ...
803 : !> \param e_0 ...
804 : !> \param e_rho ...
805 : !> \param e_ndrho ...
806 : !> \param e_tau ...
807 : !> \param e_laplace_rho ...
808 : !> \param sx ...
809 : !> \param gamma ...
810 : !> \param grad_deriv ...
811 : !> \par History
812 : !> 12.2008 created [mguidon]
813 : !> \author mguidon
814 : ! **************************************************************************************************
815 2890201 : SUBROUTINE x_br_lsd_y_gt_0(rho, ndrho, tau, laplace_rho, e_0, &
816 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
817 : sx, gamma, grad_deriv)
818 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
819 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
820 : REAL(dp), INTENT(IN) :: sx, gamma
821 : INTEGER, INTENT(IN) :: grad_deriv
822 :
823 : REAL(KIND=dp) :: t1, t102, t103, t104, t106, t107, t108, t109, t110, t111, t112, t115, t117, &
824 : t124, t131, t134, t137, t138, t142, t143, t154, t157, t158, t159, t16, t160, t162, t165, &
825 : t167, t168, t17, t176, t180, t181, t184, t185, t188, t19, t190, t191, t195, t196, t199, &
826 : t2, t20, t202, t203, t204, t207, t208, t21, t210, t211, t22, t23, t237, t24, t240, t245, &
827 : t248, t249, t25, t255, t256, t258, t26, t265, t267, t272, t285, t288, t289, t29, t297, &
828 : t298, t3, t30, t301, t305, t309, t31, t313, t317, t32, t320, t321, t33, t338, t34, t341, &
829 : t35, t356, t36, t37, t376, t377, t382, t383, t387, t388, t391
830 : REAL(KIND=dp) :: t392, t395, t396, t399, t4, t400, t403, t404, t41, t416, t419, t42, t43, &
831 : t434, t458, t459, t47, t471, t472, t48, t484, t487, t49, t5, t50, t502, t51, t54, t57, &
832 : t58, t59, t6, t60, t62, t63, t66, t67, t68, t69, t70, t71, t72, t76, t77, t78, t79, t81, &
833 : t82, t85, t86, t87, t9, t90, t93, t96, t99, yval
834 :
835 2890201 : IF (grad_deriv >= 0) THEN
836 2890201 : t1 = pi**(0.1e1_dp/0.3e1_dp)
837 2890201 : t2 = t1**2
838 2890201 : t3 = rho**(0.1e1_dp/0.3e1_dp)
839 2890201 : t4 = t3**2
840 2890201 : t5 = t4*rho
841 2890201 : t6 = t2*t5
842 2890201 : t9 = ndrho**2
843 2890201 : t16 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t9/rho/0.4e1_dp)/0.3e1_dp
844 2890201 : t17 = 0.1e1_dp/t16
845 2890201 : yval = 0.2e1_dp/0.3e1_dp*t6*t17
846 2890201 : t19 = t3*rho
847 2890201 : t20 = 0.3141592654e1_dp**(0.1e1_dp/0.3e1_dp)
848 2890201 : t21 = t19*t20
849 2890201 : t22 = 0.1e1_dp/br_BB
850 2890201 : t23 = 0.1e1_dp/t2
851 2890201 : t24 = t22*t23
852 2890201 : t25 = 0.1e1_dp/t5
853 2890201 : t26 = t25*t16
854 2890201 : t29 = br_BB**2
855 2890201 : t30 = t1*pi
856 2890201 : t31 = t29*t30
857 2890201 : t32 = rho**2
858 2890201 : t33 = t32*rho
859 2890201 : t34 = t3*t33
860 2890201 : t35 = t16**2
861 2890201 : t36 = 0.1e1_dp/t35
862 2890201 : t37 = t34*t36
863 2890201 : t41 = SQRT(0.10e1_dp + 0.4e1_dp/0.9e1_dp*t31*t37)
864 2890201 : t42 = t41*t22
865 2890201 : t43 = t23*t25
866 : t47 = 0.1500000000000000e1_dp*t24*t26 + 0.3e1_dp/0.2e1_dp*t42*t43 &
867 2890201 : *t16
868 2890201 : t48 = LOG(t47)
869 2890201 : t49 = t48 + 0.2e1_dp
870 2890201 : t50 = br_d1*t2
871 2890201 : t51 = t5*t17
872 2890201 : t54 = br_d2*t30
873 2890201 : t57 = pi**2
874 2890201 : t58 = br_d3*t57
875 2890201 : t59 = t32**2
876 2890201 : t60 = t59*rho
877 2890201 : t62 = 0.1e1_dp/t35/t16
878 2890201 : t63 = t60*t62
879 2890201 : t66 = t2*t57
880 2890201 : t67 = br_d4*t66
881 2890201 : t68 = t59*t32
882 2890201 : t69 = t4*t68
883 2890201 : t70 = t35**2
884 2890201 : t71 = 0.1e1_dp/t70
885 2890201 : t72 = t69*t71
886 2890201 : t76 = t1*t57*pi
887 2890201 : t77 = br_d5*t76
888 2890201 : t78 = t59**2
889 2890201 : t79 = t3*t78
890 2890201 : t81 = 0.1e1_dp/t70/t16
891 2890201 : t82 = t79*t81
892 : t85 = br_d0 + 0.2e1_dp/0.3e1_dp*t50*t51 + 0.4e1_dp/0.9e1_dp*t54*t37 &
893 : + 0.8e1_dp/0.27e2_dp*t58*t63 + 0.16e2_dp/0.81e2_dp*t67*t72 + 0.32e2_dp &
894 2890201 : /0.243e3_dp*t77*t82
895 2890201 : t86 = t49*t85
896 2890201 : t87 = br_e1*t2
897 2890201 : t90 = br_e2*t30
898 2890201 : t93 = br_e3*t57
899 2890201 : t96 = br_e4*t66
900 2890201 : t99 = br_e5*t76
901 : t102 = br_e0 + 0.2e1_dp/0.3e1_dp*t87*t51 + 0.4e1_dp/0.9e1_dp*t90*t37 &
902 : + 0.8e1_dp/0.27e2_dp*t93*t63 + 0.16e2_dp/0.81e2_dp*t96*t72 + 0.32e2_dp &
903 2890201 : /0.243e3_dp*t99*t82
904 2890201 : t103 = 0.1e1_dp/t102
905 2890201 : t104 = t86*t103
906 2890201 : t106 = EXP(t104/0.3e1_dp)
907 2890201 : t107 = t21*t106
908 2890201 : t108 = 0.1e1_dp/t49
909 2890201 : t109 = 0.1e1_dp/t85
910 2890201 : t110 = t108*t109
911 2890201 : t111 = EXP(-t104)
912 2890201 : t112 = t103*t111
913 2890201 : t115 = 0.1e1_dp - t111 - t86*t112/0.2e1_dp
914 2890201 : t117 = t110*t102*t115
915 2890201 : e_0 = e_0 + (-t107*t117)*sx
916 : END IF
917 2890201 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
918 2890201 : t124 = 0.1e1_dp/t4/t32
919 2890201 : t131 = 0.1e1_dp/t4/t33*gamma*t9
920 2890201 : t134 = 0.1e1_dp/t41
921 2890201 : t137 = t3*t32
922 2890201 : t138 = t137*t36
923 2890201 : t142 = t62*gamma
924 2890201 : t143 = t142*t9
925 2890201 : t154 = t42*t23
926 : t157 = -0.2500000000e1_dp*t24*t124*t16 - 0.1250000000e0_dp*t24* &
927 : t131 + 0.3e1_dp/0.4e1_dp*t134*t22*t23*t26*(0.40e2_dp/0.27e2_dp* &
928 : t31*t138 + 0.2e1_dp/0.27e2_dp*t31*t19*t143) - 0.5e1_dp/0.2e1_dp* &
929 2890201 : t42*t23*t124*t16 - t154*t131/0.8e1_dp
930 2890201 : t158 = 0.1e1_dp/t47
931 2890201 : t159 = t157*t158
932 2890201 : t160 = t85*t103
933 2890201 : t162 = t4*t17
934 2890201 : t165 = 0.1e1_dp/t3
935 2890201 : t167 = t36*gamma
936 2890201 : t168 = t167*t9
937 2890201 : t176 = t59*t62
938 2890201 : t180 = t71*gamma
939 2890201 : t181 = t180*t9
940 2890201 : t184 = t4*t60
941 2890201 : t185 = t184*t71
942 2890201 : t188 = t4*t59
943 2890201 : t190 = t81*gamma
944 2890201 : t191 = t190*t9
945 2890201 : t195 = t3*t59*t33
946 2890201 : t196 = t195*t81
947 2890201 : t199 = t3*t68
948 2890201 : t202 = 0.1e1_dp/t70/t35
949 2890201 : t203 = t202*gamma
950 2890201 : t204 = t203*t9
951 : t207 = 0.10e2_dp/0.9e1_dp*t50*t162 + t50*t165*t168/0.18e2_dp + 0.40e2_dp &
952 : /0.27e2_dp*t54*t138 + 0.2e1_dp/0.27e2_dp*t54*t19*t143 + &
953 : 0.40e2_dp/0.27e2_dp*t58*t176 + 0.2e1_dp/0.27e2_dp*t58*t33*t181 + &
954 : 0.320e3_dp/0.243e3_dp*t67*t185 + 0.16e2_dp/0.243e3_dp*t67*t188* &
955 : t191 + 0.800e3_dp/0.729e3_dp*t77*t196 + 0.40e2_dp/0.729e3_dp*t77*t199 &
956 2890201 : *t204
957 2890201 : t208 = t49*t207
958 2890201 : t210 = t102**2
959 2890201 : t211 = 0.1e1_dp/t210
960 : t237 = 0.10e2_dp/0.9e1_dp*t87*t162 + t87*t165*t168/0.18e2_dp + 0.40e2_dp &
961 : /0.27e2_dp*t90*t138 + 0.2e1_dp/0.27e2_dp*t90*t19*t143 + &
962 : 0.40e2_dp/0.27e2_dp*t93*t176 + 0.2e1_dp/0.27e2_dp*t93*t33*t181 + &
963 : 0.320e3_dp/0.243e3_dp*t96*t185 + 0.16e2_dp/0.243e3_dp*t96*t188* &
964 : t191 + 0.800e3_dp/0.729e3_dp*t99*t196 + 0.40e2_dp/0.729e3_dp*t99*t199 &
965 2890201 : *t204
966 2890201 : t240 = t159*t160 + t208*t103 - t86*t211*t237
967 2890201 : t245 = t49**2
968 2890201 : t248 = t21*t106/t245
969 2890201 : t249 = t109*t102
970 2890201 : t255 = t21*t106*t108
971 2890201 : t256 = t85**2
972 2890201 : t258 = 0.1e1_dp/t256*t102
973 2890201 : t265 = -t240
974 2890201 : t267 = t160*t111
975 2890201 : t272 = t211*t111
976 : e_rho = e_rho + (-0.4e1_dp/0.3e1_dp*t3*t20*t106*t117 - t21*t240*t106 &
977 : *t117/0.3e1_dp + t248*t249*t115*t157*t158 + t255*t258* &
978 : t115*t207 - t107*t110*t237*t115 - t107*t110*t102*(-t265 &
979 : *t111 - t159*t267/0.2e1_dp - t208*t112/0.2e1_dp + t86*t272 &
980 2890201 : *t237/0.2e1_dp - t86*t103*t265*t111/0.2e1_dp))*sx
981 2890201 : t285 = t124*gamma*ndrho
982 2890201 : t288 = t134*br_BB
983 2890201 : t289 = t288*t2
984 : t297 = 0.2500000000000000e0_dp*t24*t285 - t289*t4*t36*gamma* &
985 2890201 : ndrho/0.9e1_dp + t154*t285/0.4e1_dp
986 2890201 : t298 = t297*t158
987 2890201 : t301 = t167*ndrho
988 2890201 : t305 = t142*ndrho
989 2890201 : t309 = t180*ndrho
990 2890201 : t313 = t190*ndrho
991 2890201 : t317 = t203*ndrho
992 : t320 = -t50*t4*t301/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t54*t137*t305 &
993 : - 0.4e1_dp/0.27e2_dp*t58*t59*t309 - 0.32e2_dp/0.243e3_dp*t67*t184 &
994 2890201 : *t313 - 0.80e2_dp/0.729e3_dp*t77*t195*t317
995 2890201 : t321 = t49*t320
996 : t338 = -t87*t4*t301/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t90*t137*t305 &
997 : - 0.4e1_dp/0.27e2_dp*t93*t59*t309 - 0.32e2_dp/0.243e3_dp*t96*t184 &
998 2890201 : *t313 - 0.80e2_dp/0.729e3_dp*t99*t195*t317
999 2890201 : t341 = t298*t160 + t321*t103 - t86*t211*t338
1000 2890201 : t356 = -t341
1001 : e_ndrho = e_ndrho + (-t21*t341*t106*t117/0.3e1_dp + t248*t249*t115*t297 &
1002 : *t158 + t255*t258*t115*t320 - t107*t110*t338*t115 &
1003 : - t107*t110*t102*(-t356*t111 - t298*t267/0.2e1_dp - t321 &
1004 : *t112/0.2e1_dp + t86*t272*t338/0.2e1_dp - t86*t103*t356* &
1005 2890201 : t111/0.2e1_dp))*sx
1006 2890201 : t376 = t5*t36
1007 2890201 : t377 = t376*gamma
1008 : t382 = -0.1000000000e1_dp*t24*t25*gamma + 0.4e1_dp/0.9e1_dp*t289*t377 &
1009 2890201 : - t42*t43*gamma
1010 2890201 : t383 = t382*t158
1011 2890201 : t387 = t34*t62
1012 2890201 : t388 = t387*gamma
1013 2890201 : t391 = t60*t71
1014 2890201 : t392 = t391*gamma
1015 2890201 : t395 = t69*t81
1016 2890201 : t396 = t395*gamma
1017 2890201 : t399 = t79*t202
1018 2890201 : t400 = t399*gamma
1019 : t403 = 0.4e1_dp/0.9e1_dp*t50*t377 + 0.16e2_dp/0.27e2_dp*t54*t388 + &
1020 : 0.16e2_dp/0.27e2_dp*t58*t392 + 0.128e3_dp/0.243e3_dp*t67*t396 + 0.320e3_dp &
1021 2890201 : /0.729e3_dp*t77*t400
1022 2890201 : t404 = t49*t403
1023 : t416 = 0.4e1_dp/0.9e1_dp*t87*t377 + 0.16e2_dp/0.27e2_dp*t90*t388 + &
1024 : 0.16e2_dp/0.27e2_dp*t93*t392 + 0.128e3_dp/0.243e3_dp*t96*t396 + 0.320e3_dp &
1025 2890201 : /0.729e3_dp*t99*t400
1026 2890201 : t419 = t383*t160 + t404*t103 - t86*t211*t416
1027 2890201 : t434 = -t419
1028 : e_tau = e_tau + (-t21*t419*t106*t117/0.3e1_dp + t248*t249*t115*t382 &
1029 : *t158 + t255*t258*t115*t403 - t107*t110*t416*t115 - &
1030 : t107*t110*t102*(-t434*t111 - t383*t267/0.2e1_dp - t404* &
1031 : t112/0.2e1_dp + t86*t272*t416/0.2e1_dp - t86*t103*t434*t111 &
1032 2890201 : /0.2e1_dp))*sx
1033 : t458 = 0.2500000000000000e0_dp*t24*t25 - t288*t6*t36/0.9e1_dp + &
1034 2890201 : t42*t43/0.4e1_dp
1035 2890201 : t459 = t458*t158
1036 : t471 = -t50*t376/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t54*t387 - 0.4e1_dp/ &
1037 : 0.27e2_dp*t58*t391 - 0.32e2_dp/0.243e3_dp*t67*t395 - 0.80e2_dp/0.729e3_dp &
1038 2890201 : *t77*t399
1039 2890201 : t472 = t49*t471
1040 : t484 = -t87*t376/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t90*t387 - 0.4e1_dp/ &
1041 : 0.27e2_dp*t93*t391 - 0.32e2_dp/0.243e3_dp*t96*t395 - 0.80e2_dp/0.729e3_dp &
1042 2890201 : *t99*t399
1043 2890201 : t487 = t459*t160 + t472*t103 - t86*t211*t484
1044 2890201 : t502 = -t487
1045 : e_laplace_rho = e_laplace_rho + (-t21*t487*t106*t117/0.3e1_dp + t248*t249*t115*t458 &
1046 : *t158 + t255*t258*t115*t471 - t107*t110*t484*t115 - &
1047 : t107*t110*t102*(-t502*t111 - t459*t267/0.2e1_dp - t472* &
1048 : t112/0.2e1_dp + t86*t272*t484/0.2e1_dp - t86*t103*t502*t111 &
1049 2890201 : /0.2e1_dp))*sx
1050 : END IF
1051 :
1052 2890201 : END SUBROUTINE x_br_lsd_y_gt_0
1053 :
1054 : ! **************************************************************************************************
1055 : !> \brief Truncated long range part for y <= 0
1056 : !> \param rho ...
1057 : !> \param ndrho ...
1058 : !> \param tau ...
1059 : !> \param laplace_rho ...
1060 : !> \param e_0 ...
1061 : !> \param e_rho ...
1062 : !> \param e_ndrho ...
1063 : !> \param e_tau ...
1064 : !> \param e_laplace_rho ...
1065 : !> \param sx ...
1066 : !> \param R ...
1067 : !> \param gamma ...
1068 : !> \param grad_deriv ...
1069 : !> \par History
1070 : !> 12.2008 created [mguidon]
1071 : !> \author mguidon
1072 : ! **************************************************************************************************
1073 204200 : SUBROUTINE x_br_lsd_y_lte_0_cutoff(rho, ndrho, tau, laplace_rho, e_0, &
1074 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1075 : sx, R, gamma, grad_deriv)
1076 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
1077 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
1078 : REAL(dp), INTENT(IN) :: sx, R, gamma
1079 : INTEGER, INTENT(IN) :: grad_deriv
1080 :
1081 : REAL(KIND=dp) :: brval, t1, t101, t11, t12, t18, t2, t20, &
1082 : t24, t25, t26, t3, t31, t33, t36, t38, &
1083 : t4, t41, t43, t47, t50, t54, t56, t6, &
1084 : t60, t62, t66, t69, t7, t70, t88, t89, &
1085 : t96
1086 :
1087 204200 : t1 = 8**(0.1e1_dp/0.3e1_dp)
1088 204200 : t2 = t1**2
1089 204200 : t3 = pi**(0.1e1_dp/0.3e1_dp)
1090 204200 : t4 = t3**2
1091 204200 : t6 = rho**(0.1e1_dp/0.3e1_dp)
1092 204200 : t7 = t6**2
1093 204200 : t11 = ndrho**2
1094 204200 : t12 = 0.1e1_dp/rho
1095 204200 : t18 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t11*t12/0.4e1_dp)/0.3e1_dp
1096 204200 : t20 = t7*rho/t18
1097 204200 : t24 = ATAN(0.2e1_dp/0.3e1_dp*br_a1*t4*t20 + br_a2)
1098 204200 : t25 = -t24 + br_a3
1099 204200 : t26 = t25**2
1100 204200 : t31 = t3*pi
1101 204200 : t33 = rho**2
1102 204200 : t36 = t18**2
1103 204200 : t38 = t6*t33*rho/t36
1104 204200 : t41 = pi**2
1105 204200 : t43 = t33**2
1106 204200 : t47 = t43*rho/t36/t18
1107 204200 : t50 = t4*t41
1108 204200 : t54 = t36**2
1109 204200 : t56 = t7*t43*t33/t54
1110 204200 : t60 = t3*t41*pi
1111 204200 : t62 = t43**2
1112 204200 : t66 = t6*t62/t54/t18
1113 : t69 = br_c0 + 0.2e1_dp/0.3e1_dp*br_c1*t4*t20 + 0.4e1_dp/0.9e1_dp*br_c2 &
1114 : *t31*t38 + 0.8e1_dp/0.27e2_dp*br_c3*t41*t47 + 0.16e2_dp/0.81e2_dp &
1115 204200 : *br_c4*t50*t56 + 0.32e2_dp/0.243e3_dp*br_c5*t60*t66
1116 204200 : t70 = t69**2
1117 : t88 = br_b0 + 0.2e1_dp/0.3e1_dp*br_b1*t4*t20 + 0.4e1_dp/0.9e1_dp*br_b2 &
1118 : *t31*t38 + 0.8e1_dp/0.27e2_dp*br_b3*t41*t47 + 0.16e2_dp/0.81e2_dp &
1119 204200 : *br_b4*t50*t56 + 0.32e2_dp/0.243e3_dp*br_b5*t60*t66
1120 204200 : t89 = t88**2
1121 204200 : t96 = EXP(-t25*t69/t88)
1122 : t101 = (t26*t25*t70*t69/t89/t88*t96/0.3141592654e1_dp* &
1123 204200 : t12)**(0.1e1_dp/0.3e1_dp)
1124 204200 : brval = REAL(t2, KIND=dp)*t101/0.8e1_dp
1125 :
1126 204200 : IF (R > brval) THEN
1127 : CALL x_br_lsd_y_lte_0_cutoff_R_gt_b(rho, ndrho, tau, laplace_rho, e_0, &
1128 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1129 194057 : sx, R, gamma, grad_deriv)
1130 : ELSE
1131 : CALL x_br_lsd_y_lte_0_cutoff_R_lte_b(rho, ndrho, tau, laplace_rho, e_0, &
1132 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1133 10143 : sx, R, gamma, grad_deriv)
1134 : END IF
1135 :
1136 204200 : END SUBROUTINE x_br_lsd_y_lte_0_cutoff
1137 :
1138 : ! **************************************************************************************************
1139 : !> \brief Truncated long range part for y <= 0 and R > b
1140 : !> \param rho ...
1141 : !> \param ndrho ...
1142 : !> \param tau ...
1143 : !> \param laplace_rho ...
1144 : !> \param e_0 ...
1145 : !> \param e_rho ...
1146 : !> \param e_ndrho ...
1147 : !> \param e_tau ...
1148 : !> \param e_laplace_rho ...
1149 : !> \param sx ...
1150 : !> \param R ...
1151 : !> \param gamma ...
1152 : !> \param grad_deriv ...
1153 : !> \par History
1154 : !> 12.2008 created [mguidon]
1155 : !> \author mguidon
1156 : ! **************************************************************************************************
1157 194057 : SUBROUTINE x_br_lsd_y_lte_0_cutoff_R_gt_b(rho, ndrho, tau, laplace_rho, e_0, &
1158 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1159 : sx, R, gamma, grad_deriv)
1160 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
1161 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
1162 : REAL(dp), INTENT(IN) :: sx, R, gamma
1163 : INTEGER, INTENT(IN) :: grad_deriv
1164 :
1165 : REAL(KIND=dp) :: t1, t10, t100, t101, t102, t103, t104, t106, t108, t109, t110, t114, t117, &
1166 : t119, t120, t123, t124, t129, t132, t134, t135, t138, t139, t141, t142, t143, t149, t150, &
1167 : t153, t155, t156, t159, t16, t163, t164, t167, t168, t17, t171, t173, t174, t178, t179, &
1168 : t18, t182, t185, t186, t187, t190, t192, t193, t2, t21, t219, t22, t221, t223, t224, &
1169 : t225, t227, t228, t23, t231, t232, t233, t235, t24, t240, t245, t247, t259, t261, t263, &
1170 : t265, t268, t269, t27, t270, t272, t274, t275, t28, t283, t288, t29, t291, t3, t30, t301, &
1171 : t305, t31, t312, t314, t315, t317, t319, t32, t323, t327, t33
1172 : REAL(KIND=dp) :: t331, t335, t338, t34, t340, t356, t358, t359, t361, t363, t364, t366, &
1173 : t367, t37, t38, t388, t39, t390, t392, t394, t397, t399, t4, t40, t403, t405, t409, t410, &
1174 : t414, t42, t423, t426, t43, t434, t443, t450, t455, t456, t459, t46, t460, t463, t464, &
1175 : t467, t468, t47, t471, t472, t475, t477, t48, t488, t49, t490, t493, t494, t496, t497, &
1176 : t499, t5, t50, t51, t516, t518, t52, t520, t522, t525, t526, t527, t530, t532, t545, &
1177 : t548, t56, t563, t57, t572, t574, t58, t585, t587, t59, t598, t6, t600, t605, t606, t608, &
1178 : t609, t61, t62, t628, t630, t632, t634, t639, t641, t645, t65, t655
1179 : REAL(KIND=dp) :: t66, t67, t672, t70, t73, t76, t79, t82, t83, t84, t85, t86, t87, t88, t89, &
1180 : t9, t90, t91, t93, t94, t95, t96, t97, t99
1181 :
1182 194057 : IF (grad_deriv >= 0) THEN
1183 194057 : t1 = pi**(0.1e1_dp/0.3e1_dp)
1184 194057 : t2 = t1**2
1185 194057 : t3 = br_a1*t2
1186 194057 : t4 = rho**(0.1e1_dp/0.3e1_dp)
1187 194057 : t5 = t4**2
1188 194057 : t6 = t5*rho
1189 194057 : t9 = ndrho**2
1190 194057 : t10 = 0.1e1_dp/rho
1191 194057 : t16 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t9*t10/0.4e1_dp)/0.3e1_dp
1192 194057 : t17 = 0.1e1_dp/t16
1193 194057 : t18 = t6*t17
1194 194057 : t21 = 0.2e1_dp/0.3e1_dp*t3*t18 + br_a2
1195 194057 : t22 = ATAN(t21)
1196 194057 : t23 = -t22 + br_a3
1197 194057 : t24 = br_c1*t2
1198 194057 : t27 = t1*pi
1199 194057 : t28 = br_c2*t27
1200 194057 : t29 = rho**2
1201 194057 : t30 = t29*rho
1202 194057 : t31 = t4*t30
1203 194057 : t32 = t16**2
1204 194057 : t33 = 0.1e1_dp/t32
1205 194057 : t34 = t31*t33
1206 194057 : t37 = pi**2
1207 194057 : t38 = br_c3*t37
1208 194057 : t39 = t29**2
1209 194057 : t40 = t39*rho
1210 194057 : t42 = 0.1e1_dp/t32/t16
1211 194057 : t43 = t40*t42
1212 194057 : t46 = t2*t37
1213 194057 : t47 = br_c4*t46
1214 194057 : t48 = t39*t29
1215 194057 : t49 = t5*t48
1216 194057 : t50 = t32**2
1217 194057 : t51 = 0.1e1_dp/t50
1218 194057 : t52 = t49*t51
1219 194057 : t56 = t1*t37*pi
1220 194057 : t57 = br_c5*t56
1221 194057 : t58 = t39**2
1222 194057 : t59 = t4*t58
1223 194057 : t61 = 0.1e1_dp/t50/t16
1224 194057 : t62 = t59*t61
1225 : t65 = br_c0 + 0.2e1_dp/0.3e1_dp*t24*t18 + 0.4e1_dp/0.9e1_dp*t28*t34 &
1226 : + 0.8e1_dp/0.27e2_dp*t38*t43 + 0.16e2_dp/0.81e2_dp*t47*t52 + 0.32e2_dp &
1227 194057 : /0.243e3_dp*t57*t62
1228 194057 : t66 = t23*t65
1229 194057 : t67 = br_b1*t2
1230 194057 : t70 = br_b2*t27
1231 194057 : t73 = br_b3*t37
1232 194057 : t76 = br_b4*t46
1233 194057 : t79 = br_b5*t56
1234 : t82 = br_b0 + 0.2e1_dp/0.3e1_dp*t67*t18 + 0.4e1_dp/0.9e1_dp*t70*t34 &
1235 : + 0.8e1_dp/0.27e2_dp*t73*t43 + 0.16e2_dp/0.81e2_dp*t76*t52 + 0.32e2_dp &
1236 194057 : /0.243e3_dp*t79*t62
1237 194057 : t83 = 0.1e1_dp/t82
1238 194057 : t84 = t66*t83
1239 194057 : t85 = 8**(0.1e1_dp/0.3e1_dp)
1240 194057 : t86 = t23**2
1241 194057 : t87 = t86*t23
1242 194057 : t88 = t65**2
1243 194057 : t89 = t88*t65
1244 194057 : t90 = t87*t89
1245 194057 : t91 = t82**2
1246 194057 : t93 = 0.1e1_dp/t91/t82
1247 194057 : t94 = t90*t93
1248 194057 : t95 = EXP(-t84)
1249 194057 : t96 = 0.1e1_dp/0.3141592654e1_dp
1250 194057 : t97 = t95*t96
1251 194057 : t99 = t94*t97*t10
1252 194057 : t100 = t99**(0.1e1_dp/0.3e1_dp)
1253 194057 : t101 = 0.1e1_dp/t100
1254 194057 : t102 = REAL(t85, KIND=dp)*t101
1255 194057 : t103 = t102*R
1256 194057 : t104 = t84*t103
1257 194057 : t106 = EXP(t84 - t104)
1258 194057 : t108 = t106*t23
1259 194057 : t109 = t65*t83
1260 194057 : t110 = t108*t109
1261 194057 : t114 = t83*REAL(t85, KIND=dp)*t101*R
1262 194057 : t117 = EXP(-t84 - t104)
1263 194057 : t119 = t117*t23
1264 194057 : t120 = t119*t109
1265 : t123 = -0.2e1_dp*t106 + t110 - t108*t65*t114 + 0.2e1_dp*t117 + t120 &
1266 194057 : + t119*t65*t114
1267 194057 : t124 = rho*t123
1268 194057 : e_0 = e_0 + (t124*t102/0.8e1_dp)*sx
1269 : END IF
1270 194057 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
1271 106232 : t129 = t5*t17
1272 106232 : t132 = 0.1e1_dp/t4
1273 106232 : t134 = t33*gamma
1274 106232 : t135 = t134*t9
1275 106232 : t138 = 0.10e2_dp/0.9e1_dp*t3*t129 + t3*t132*t135/0.18e2_dp
1276 106232 : t139 = t21**2
1277 106232 : t141 = 0.1e1_dp/(0.1e1_dp + t139)
1278 106232 : t142 = t138*t141
1279 106232 : t143 = t142*t109
1280 106232 : t149 = t4*t29
1281 106232 : t150 = t149*t33
1282 106232 : t153 = t4*rho
1283 106232 : t155 = t42*gamma
1284 106232 : t156 = t155*t9
1285 106232 : t159 = t39*t42
1286 106232 : t163 = t51*gamma
1287 106232 : t164 = t163*t9
1288 106232 : t167 = t5*t40
1289 106232 : t168 = t167*t51
1290 106232 : t171 = t5*t39
1291 106232 : t173 = t61*gamma
1292 106232 : t174 = t173*t9
1293 106232 : t178 = t4*t39*t30
1294 106232 : t179 = t178*t61
1295 106232 : t182 = t4*t48
1296 106232 : t185 = 0.1e1_dp/t50/t32
1297 106232 : t186 = t185*gamma
1298 106232 : t187 = t186*t9
1299 : t190 = 0.10e2_dp/0.9e1_dp*t24*t129 + t24*t132*t135/0.18e2_dp + 0.40e2_dp &
1300 : /0.27e2_dp*t28*t150 + 0.2e1_dp/0.27e2_dp*t28*t153*t156 + &
1301 : 0.40e2_dp/0.27e2_dp*t38*t159 + 0.2e1_dp/0.27e2_dp*t38*t30*t164 &
1302 : + 0.320e3_dp/0.243e3_dp*t47*t168 + 0.16e2_dp/0.243e3_dp*t47*t171* &
1303 : t174 + 0.800e3_dp/0.729e3_dp*t57*t179 + 0.40e2_dp/0.729e3_dp*t57* &
1304 106232 : t182*t187
1305 106232 : t192 = t23*t190*t83
1306 106232 : t193 = 0.1e1_dp/t91
1307 : t219 = 0.10e2_dp/0.9e1_dp*t67*t129 + t67*t132*t135/0.18e2_dp + 0.40e2_dp &
1308 : /0.27e2_dp*t70*t150 + 0.2e1_dp/0.27e2_dp*t70*t153*t156 + &
1309 : 0.40e2_dp/0.27e2_dp*t73*t159 + 0.2e1_dp/0.27e2_dp*t73*t30*t164 &
1310 : + 0.320e3_dp/0.243e3_dp*t76*t168 + 0.16e2_dp/0.243e3_dp*t76*t171* &
1311 : t174 + 0.800e3_dp/0.729e3_dp*t79*t179 + 0.40e2_dp/0.729e3_dp*t79* &
1312 106232 : t182*t187
1313 106232 : t221 = t66*t193*t219
1314 106232 : t223 = t142*t65*t114
1315 106232 : t224 = t192*t103
1316 106232 : t225 = t66*t193
1317 106232 : t227 = t102*R*t219
1318 106232 : t228 = t225*t227
1319 106232 : t231 = REAL(t85, KIND=dp)/t100/t99
1320 106232 : t232 = t86*t89
1321 106232 : t233 = t93*t95
1322 106232 : t235 = t96*t10
1323 106232 : t240 = t87*t88*t93
1324 106232 : t245 = t91**2
1325 106232 : t247 = t90/t245
1326 : t259 = -0.3e1_dp*t232*t233*t235*t142 + 0.3e1_dp*t240*t97*t10 &
1327 : *t190 - 0.3e1_dp*t247*t97*t10*t219 + t94*(t143 - t192 + &
1328 106232 : t221)*t95*t235 - t94*t97/t29
1329 106232 : t261 = t231*R*t259
1330 106232 : t263 = t84*t261/0.3e1_dp
1331 106232 : t265 = (-t143 + t192 - t221 + t223 - t224 + t228 + t263)*t106
1332 106232 : t268 = t106*t138
1333 106232 : t269 = t141*t65
1334 106232 : t270 = t269*t83
1335 106232 : t272 = t190*t83
1336 106232 : t274 = t65*t193
1337 106232 : t275 = t274*t219
1338 106232 : t283 = t108*t274
1339 106232 : t288 = (t143 - t192 + t221 + t223 - t224 + t228 + t263)*t117
1340 106232 : t291 = t117*t138
1341 106232 : t301 = t119*t274
1342 : t305 = -0.2e1_dp*t265 + t265*t84 - t268*t270 + t108*t272 - t108 &
1343 : *t275 - t265*t66*t114 + t268*t269*t114 - t108*t190* &
1344 : t114 + t283*t227 + t110*t261/0.3e1_dp + 0.2e1_dp*t288 + t288*t84 &
1345 : - t291*t270 + t119*t272 - t119*t275 + t288*t66*t114 - &
1346 : t291*t269*t114 + t119*t190*t114 - t301*t227 - t120*t261 &
1347 106232 : /0.3e1_dp
1348 : e_rho = e_rho + (t123*REAL(t85, KIND=dp)*t101/0.8e1_dp + rho*t305*t102/0.8e1_dp &
1349 106232 : - t124*t231*t259/0.24e2_dp)*sx
1350 106232 : t312 = t5*t33
1351 106232 : t314 = gamma*ndrho
1352 106232 : t315 = t314*t270
1353 106232 : t317 = t3*t312*t315/0.9e1_dp
1354 106232 : t319 = t134*ndrho
1355 106232 : t323 = t155*ndrho
1356 106232 : t327 = t163*ndrho
1357 106232 : t331 = t173*ndrho
1358 106232 : t335 = t186*ndrho
1359 : t338 = -t24*t5*t319/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t28*t149*t323 &
1360 : - 0.4e1_dp/0.27e2_dp*t38*t39*t327 - 0.32e2_dp/0.243e3_dp*t47*t167 &
1361 106232 : *t331 - 0.80e2_dp/0.729e3_dp*t57*t178*t335
1362 106232 : t340 = t23*t338*t83
1363 : t356 = -t67*t5*t319/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t70*t149*t323 &
1364 : - 0.4e1_dp/0.27e2_dp*t73*t39*t327 - 0.32e2_dp/0.243e3_dp*t76*t167 &
1365 106232 : *t331 - 0.80e2_dp/0.729e3_dp*t79*t178*t335
1366 106232 : t358 = t66*t193*t356
1367 106232 : t359 = t3*t5
1368 106232 : t361 = t270*t103
1369 106232 : t363 = t359*t319*t361/0.9e1_dp
1370 106232 : t364 = t340*t103
1371 106232 : t366 = t102*R*t356
1372 106232 : t367 = t225*t366
1373 : t388 = t232*t93*t97*t132*t3*t33*t314*t141/0.3e1_dp + 0.3e1_dp &
1374 : *t240*t97*t10*t338 - 0.3e1_dp*t247*t97*t10*t356 + &
1375 106232 : t94*(-t317 - t340 + t358)*t95*t235
1376 106232 : t390 = t231*R*t388
1377 106232 : t392 = t84*t390/0.3e1_dp
1378 106232 : t394 = (t317 + t340 - t358 - t363 - t364 + t367 + t392)*t106
1379 106232 : t397 = t106*br_a1
1380 106232 : t399 = t2*t5*t33
1381 106232 : t403 = t338*t83
1382 106232 : t405 = t274*t356
1383 106232 : t409 = t397*t2
1384 106232 : t410 = t312*gamma
1385 106232 : t414 = ndrho*t141*t65*t114
1386 106232 : t423 = (-t317 - t340 + t358 - t363 - t364 + t367 + t392)*t117
1387 106232 : t426 = t117*br_a1
1388 106232 : t434 = t426*t2
1389 : t443 = -0.2e1_dp*t394 + t394*t84 + t397*t399*t315/0.9e1_dp + t108 &
1390 : *t403 - t108*t405 - t394*t66*t114 - t409*t410*t414/ &
1391 : 0.9e1_dp - t108*t338*t114 + t283*t366 + t110*t390/0.3e1_dp + &
1392 : 0.2e1_dp*t423 + t423*t84 + t426*t399*t315/0.9e1_dp + t119*t403 &
1393 : - t119*t405 + t423*t66*t114 + t434*t410*t414/0.9e1_dp &
1394 106232 : + t119*t338*t114 - t301*t366 - t120*t390/0.3e1_dp
1395 106232 : e_ndrho = e_ndrho + (rho*t443*t102/0.8e1_dp - t124*t231*t388/0.24e2_dp)*sx
1396 106232 : t450 = t6*t33
1397 106232 : t455 = 0.4e1_dp/0.9e1_dp*t3*t450*gamma*t141*t109
1398 106232 : t456 = t450*gamma
1399 106232 : t459 = t31*t42
1400 106232 : t460 = t459*gamma
1401 106232 : t463 = t40*t51
1402 106232 : t464 = t463*gamma
1403 106232 : t467 = t49*t61
1404 106232 : t468 = t467*gamma
1405 106232 : t471 = t59*t185
1406 106232 : t472 = t471*gamma
1407 : t475 = 0.4e1_dp/0.9e1_dp*t24*t456 + 0.16e2_dp/0.27e2_dp*t28*t460 + &
1408 : 0.16e2_dp/0.27e2_dp*t38*t464 + 0.128e3_dp/0.243e3_dp*t47*t468 + 0.320e3_dp &
1409 106232 : /0.729e3_dp*t57*t472
1410 106232 : t477 = t23*t475*t83
1411 : t488 = 0.4e1_dp/0.9e1_dp*t67*t456 + 0.16e2_dp/0.27e2_dp*t70*t460 + &
1412 : 0.16e2_dp/0.27e2_dp*t73*t464 + 0.128e3_dp/0.243e3_dp*t76*t468 + 0.320e3_dp &
1413 106232 : /0.729e3_dp*t79*t472
1414 106232 : t490 = t66*t193*t488
1415 106232 : t493 = 0.4e1_dp/0.9e1_dp*t3*t456*t361
1416 106232 : t494 = t477*t103
1417 106232 : t496 = t102*R*t488
1418 106232 : t497 = t225*t496
1419 106232 : t499 = t232*t233*t96
1420 : t516 = -0.4e1_dp/0.3e1_dp*t499*t359*t134*t141 + 0.3e1_dp*t240* &
1421 : t97*t10*t475 - 0.3e1_dp*t247*t97*t10*t488 + t94*(t455 - &
1422 106232 : t477 + t490)*t95*t235
1423 106232 : t518 = t231*R*t516
1424 106232 : t520 = t84*t518/0.3e1_dp
1425 106232 : t522 = (-t455 + t477 - t490 + t493 - t494 + t497 + t520)*t106
1426 106232 : t525 = t2*t6
1427 106232 : t526 = t397*t525
1428 106232 : t527 = t134*t270
1429 106232 : t530 = t475*t83
1430 106232 : t532 = t274*t488
1431 106232 : t545 = (t455 - t477 + t490 + t493 - t494 + t497 + t520)*t117
1432 106232 : t548 = t426*t525
1433 : t563 = -0.2e1_dp*t522 + t522*t84 - 0.4e1_dp/0.9e1_dp*t526*t527 + t108 &
1434 : *t530 - t108*t532 - t522*t66*t114 + 0.4e1_dp/0.9e1_dp*t409 &
1435 : *t456*t361 - t108*t475*t114 + t283*t496 + t110*t518/ &
1436 : 0.3e1_dp + 0.2e1_dp*t545 + t545*t84 - 0.4e1_dp/0.9e1_dp*t548*t527 + &
1437 : t119*t530 - t119*t532 + t545*t66*t114 - 0.4e1_dp/0.9e1_dp*t434 &
1438 : *t456*t361 + t119*t475*t114 - t301*t496 - t120*t518 &
1439 106232 : /0.3e1_dp
1440 106232 : e_tau = e_tau + (rho*t563*t102/0.8e1_dp - t124*t231*t516/0.24e2_dp)*sx
1441 106232 : t572 = t33*t141*t109
1442 106232 : t574 = t3*t6*t572/0.9e1_dp
1443 : t585 = -t24*t450/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t28*t459 - 0.4e1_dp/ &
1444 : 0.27e2_dp*t38*t463 - 0.32e2_dp/0.243e3_dp*t47*t467 - 0.80e2_dp/0.729e3_dp &
1445 106232 : *t57*t471
1446 106232 : t587 = t23*t585*t83
1447 : t598 = -t67*t450/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t70*t459 - 0.4e1_dp/ &
1448 : 0.27e2_dp*t73*t463 - 0.32e2_dp/0.243e3_dp*t76*t467 - 0.80e2_dp/0.729e3_dp &
1449 106232 : *t79*t471
1450 106232 : t600 = t66*t193*t598
1451 106232 : t605 = t3*t450*t141*t109*t103/0.9e1_dp
1452 106232 : t606 = t587*t103
1453 106232 : t608 = t102*R*t598
1454 106232 : t609 = t225*t608
1455 : t628 = t499*t5*br_a1*t2*t33*t141/0.3e1_dp + 0.3e1_dp*t240* &
1456 : t97*t10*t585 - 0.3e1_dp*t247*t97*t10*t598 + t94*(-t574 &
1457 106232 : - t587 + t600)*t95*t235
1458 106232 : t630 = t231*R*t628
1459 106232 : t632 = t84*t630/0.3e1_dp
1460 106232 : t634 = (t574 + t587 - t600 - t605 - t606 + t609 + t632)*t106
1461 106232 : t639 = t585*t83
1462 106232 : t641 = t274*t598
1463 106232 : t645 = t525*t33
1464 106232 : t655 = (-t574 - t587 + t600 - t605 - t606 + t609 + t632)*t117
1465 : t672 = -0.2e1_dp*t634 + t634*t84 + t526*t572/0.9e1_dp + t108*t639 &
1466 : - t108*t641 - t634*t66*t114 - t397*t645*t361/0.9e1_dp &
1467 : - t108*t585*t114 + t283*t608 + t110*t630/0.3e1_dp + 0.2e1_dp* &
1468 : t655 + t655*t84 + t548*t572/0.9e1_dp + t119*t639 - t119*t641 &
1469 : + t655*t66*t114 + t426*t645*t361/0.9e1_dp + t119*t585 &
1470 106232 : *t114 - t301*t608 - t120*t630/0.3e1_dp
1471 106232 : e_laplace_rho = e_laplace_rho + (rho*t672*t102/0.8e1_dp - t124*t231*t628/0.24e2_dp)*sx
1472 : END IF
1473 :
1474 194057 : END SUBROUTINE x_br_lsd_y_lte_0_cutoff_R_gt_b
1475 :
1476 : ! **************************************************************************************************
1477 : !> \brief Truncated long range part for y <= 0 and R <= b
1478 : !> \param rho ...
1479 : !> \param ndrho ...
1480 : !> \param tau ...
1481 : !> \param laplace_rho ...
1482 : !> \param e_0 ...
1483 : !> \param e_rho ...
1484 : !> \param e_ndrho ...
1485 : !> \param e_tau ...
1486 : !> \param e_laplace_rho ...
1487 : !> \param sx ...
1488 : !> \param R ...
1489 : !> \param gamma ...
1490 : !> \param grad_deriv ...
1491 : !> \par History
1492 : !> 12.2008 created [mguidon]
1493 : !> \author mguidon
1494 : ! **************************************************************************************************
1495 10143 : SUBROUTINE x_br_lsd_y_lte_0_cutoff_R_lte_b(rho, ndrho, tau, laplace_rho, e_0, &
1496 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1497 : sx, R, gamma, grad_deriv)
1498 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
1499 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
1500 : REAL(dp), INTENT(IN) :: sx, R, gamma
1501 : INTEGER, INTENT(IN) :: grad_deriv
1502 :
1503 : REAL(KIND=dp) :: t1, t10, t100, t101, t102, t103, t104, t106, t108, t109, t110, t111, t113, &
1504 : t115, t116, t118, t119, t121, t123, t128, t131, t133, t134, t137, t138, t140, t141, t143, &
1505 : t146, t153, t154, t157, t159, t16, t160, t163, t167, t168, t17, t171, t172, t175, t177, &
1506 : t178, t18, t182, t183, t186, t189, t190, t191, t194, t196, t197, t199, t2, t200, t21, &
1507 : t22, t226, t229, t23, t232, t233, t234, t235, t237, t24, t242, t247, t249, t254, t256, &
1508 : t264, t267, t27, t270, t272, t277, t28, t280, t281, t29, t292, t295, t298, t299, t3, t30, &
1509 : t302, t31, t310, t314, t315, t317, t318, t32, t324, t328, t33
1510 : REAL(KIND=dp) :: t332, t336, t339, t34, t341, t342, t359, t362, t368, t369, t37, t38, t383, &
1511 : t385, t387, t39, t392, t395, t398, t4, t40, t402, t404, t409, t42, t420, t427, t428, &
1512 : t429, t43, t432, t443, t444, t446, t450, t451, t454, t455, t458, t459, t46, t462, t463, &
1513 : t466, t468, t469, t47, t48, t481, t484, t487, t49, t5, t50, t501, t504, t506, t51, t511, &
1514 : t514, t517, t52, t521, t525, t529, t540, t547, t548, t549, t552, t56, t566, t57, t578, &
1515 : t58, t580, t581, t59, t593, t596, t6, t61, t612, t613, t614, t616, t618, t62, t623, t626, &
1516 : t629, t638, t65, t654, t655, t656, t659, t66, t67, t70, t73, t76
1517 : REAL(KIND=dp) :: t79, t82, t83, t84, t85, t86, t87, t88, t89, t9, t90, t91, t93, t94, t95, &
1518 : t96, t97, t99
1519 :
1520 10143 : IF (grad_deriv >= 0) THEN
1521 10143 : t1 = pi**(0.1e1_dp/0.3e1_dp)
1522 10143 : t2 = t1**2
1523 10143 : t3 = br_a1*t2
1524 10143 : t4 = rho**(0.1e1_dp/0.3e1_dp)
1525 10143 : t5 = t4**2
1526 10143 : t6 = t5*rho
1527 10143 : t9 = ndrho**2
1528 10143 : t10 = 0.1e1_dp/rho
1529 10143 : t16 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t9*t10/0.4e1_dp)/0.3e1_dp
1530 10143 : t17 = 0.1e1_dp/t16
1531 10143 : t18 = t6*t17
1532 10143 : t21 = 0.2e1_dp/0.3e1_dp*t3*t18 + br_a2
1533 10143 : t22 = ATAN(t21)
1534 10143 : t23 = -t22 + br_a3
1535 10143 : t24 = br_c1*t2
1536 10143 : t27 = t1*pi
1537 10143 : t28 = br_c2*t27
1538 10143 : t29 = rho**2
1539 10143 : t30 = t29*rho
1540 10143 : t31 = t4*t30
1541 10143 : t32 = t16**2
1542 10143 : t33 = 0.1e1_dp/t32
1543 10143 : t34 = t31*t33
1544 10143 : t37 = pi**2
1545 10143 : t38 = br_c3*t37
1546 10143 : t39 = t29**2
1547 10143 : t40 = t39*rho
1548 10143 : t42 = 0.1e1_dp/t32/t16
1549 10143 : t43 = t40*t42
1550 10143 : t46 = t2*t37
1551 10143 : t47 = br_c4*t46
1552 10143 : t48 = t39*t29
1553 10143 : t49 = t5*t48
1554 10143 : t50 = t32**2
1555 10143 : t51 = 0.1e1_dp/t50
1556 10143 : t52 = t49*t51
1557 10143 : t56 = t1*t37*pi
1558 10143 : t57 = br_c5*t56
1559 10143 : t58 = t39**2
1560 10143 : t59 = t4*t58
1561 10143 : t61 = 0.1e1_dp/t50/t16
1562 10143 : t62 = t59*t61
1563 : t65 = br_c0 + 0.2e1_dp/0.3e1_dp*t24*t18 + 0.4e1_dp/0.9e1_dp*t28*t34 &
1564 : + 0.8e1_dp/0.27e2_dp*t38*t43 + 0.16e2_dp/0.81e2_dp*t47*t52 + 0.32e2_dp &
1565 10143 : /0.243e3_dp*t57*t62
1566 10143 : t66 = t23*t65
1567 10143 : t67 = br_b1*t2
1568 10143 : t70 = br_b2*t27
1569 10143 : t73 = br_b3*t37
1570 10143 : t76 = br_b4*t46
1571 10143 : t79 = br_b5*t56
1572 : t82 = br_b0 + 0.2e1_dp/0.3e1_dp*t67*t18 + 0.4e1_dp/0.9e1_dp*t70*t34 &
1573 : + 0.8e1_dp/0.27e2_dp*t73*t43 + 0.16e2_dp/0.81e2_dp*t76*t52 + 0.32e2_dp &
1574 10143 : /0.243e3_dp*t79*t62
1575 10143 : t83 = 0.1e1_dp/t82
1576 10143 : t84 = t66*t83
1577 10143 : t85 = 8**(0.1e1_dp/0.3e1_dp)
1578 10143 : t86 = t23**2
1579 10143 : t87 = t86*t23
1580 10143 : t88 = t65**2
1581 10143 : t89 = t88*t65
1582 10143 : t90 = t87*t89
1583 10143 : t91 = t82**2
1584 10143 : t93 = 0.1e1_dp/t91/t82
1585 10143 : t94 = t90*t93
1586 10143 : t95 = EXP(-t84)
1587 10143 : t96 = 0.1e1_dp/0.3141592654e1_dp
1588 10143 : t97 = t95*t96
1589 10143 : t99 = t94*t97*t10
1590 10143 : t100 = t99**(0.1e1_dp/0.3e1_dp)
1591 10143 : t101 = 0.1e1_dp/t100
1592 10143 : t102 = REAL(t85, KIND=dp)*t101
1593 10143 : t103 = t102*R
1594 10143 : t104 = t84*t103
1595 10143 : t106 = EXP(0.2e1_dp*t104)
1596 10143 : t108 = t106*R
1597 10143 : t109 = t108*t23
1598 10143 : t110 = t65*t83
1599 10143 : t111 = t110*t102
1600 10143 : t113 = t106*t23
1601 10143 : t115 = t84 + t104
1602 10143 : t116 = EXP(t115)
1603 : t118 = 0.2e1_dp*t106 - t109*t111 + t113*t110 + 0.2e1_dp + t84 + t104 &
1604 10143 : - 0.4e1_dp*t116
1605 10143 : t119 = rho*t118
1606 10143 : t121 = EXP(-t115)
1607 10143 : t123 = t121*REAL(t85, KIND=dp)*t101
1608 10143 : e_0 = e_0 + (t119*t123/0.8e1_dp)*sx
1609 : END IF
1610 10143 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
1611 5732 : t128 = t5*t17
1612 5732 : t131 = 0.1e1_dp/t4
1613 5732 : t133 = t33*gamma
1614 5732 : t134 = t133*t9
1615 5732 : t137 = 0.10e2_dp/0.9e1_dp*t3*t128 + t3*t131*t134/0.18e2_dp
1616 5732 : t138 = t21**2
1617 5732 : t140 = 0.1e1_dp/(0.1e1_dp + t138)
1618 5732 : t141 = t137*t140
1619 5732 : t143 = t83*REAL(t85, KIND=dp)
1620 5732 : t146 = t141*t65*t143*t101*R
1621 5732 : t153 = t4*t29
1622 5732 : t154 = t153*t33
1623 5732 : t157 = t4*rho
1624 5732 : t159 = t42*gamma
1625 5732 : t160 = t159*t9
1626 5732 : t163 = t39*t42
1627 5732 : t167 = t51*gamma
1628 5732 : t168 = t167*t9
1629 5732 : t171 = t5*t40
1630 5732 : t172 = t171*t51
1631 5732 : t175 = t5*t39
1632 5732 : t177 = t61*gamma
1633 5732 : t178 = t177*t9
1634 5732 : t182 = t4*t39*t30
1635 5732 : t183 = t182*t61
1636 5732 : t186 = t4*t48
1637 5732 : t189 = 0.1e1_dp/t50/t32
1638 5732 : t190 = t189*gamma
1639 5732 : t191 = t190*t9
1640 : t194 = 0.10e2_dp/0.9e1_dp*t24*t128 + t24*t131*t134/0.18e2_dp + 0.40e2_dp &
1641 : /0.27e2_dp*t28*t154 + 0.2e1_dp/0.27e2_dp*t28*t157*t160 + &
1642 : 0.40e2_dp/0.27e2_dp*t38*t163 + 0.2e1_dp/0.27e2_dp*t38*t30*t168 &
1643 : + 0.320e3_dp/0.243e3_dp*t47*t172 + 0.16e2_dp/0.243e3_dp*t47*t175* &
1644 : t178 + 0.800e3_dp/0.729e3_dp*t57*t183 + 0.40e2_dp/0.729e3_dp*t57* &
1645 5732 : t186*t191
1646 5732 : t196 = t23*t194*t83
1647 5732 : t197 = t196*t103
1648 5732 : t199 = 0.1e1_dp/t91
1649 5732 : t200 = t66*t199
1650 : t226 = 0.10e2_dp/0.9e1_dp*t67*t128 + t67*t131*t134/0.18e2_dp + 0.40e2_dp &
1651 : /0.27e2_dp*t70*t154 + 0.2e1_dp/0.27e2_dp*t70*t157*t160 + &
1652 : 0.40e2_dp/0.27e2_dp*t73*t163 + 0.2e1_dp/0.27e2_dp*t73*t30*t168 &
1653 : + 0.320e3_dp/0.243e3_dp*t76*t172 + 0.16e2_dp/0.243e3_dp*t76*t175* &
1654 : t178 + 0.800e3_dp/0.729e3_dp*t79*t183 + 0.40e2_dp/0.729e3_dp*t79* &
1655 5732 : t186*t191
1656 5732 : t229 = t200*t102*R*t226
1657 5732 : t232 = 0.1e1_dp/t100/t99
1658 5732 : t233 = REAL(t85, KIND=dp)*t232
1659 5732 : t234 = t86*t89
1660 5732 : t235 = t93*t95
1661 5732 : t237 = t96*t10
1662 5732 : t242 = t87*t88*t93
1663 5732 : t247 = t91**2
1664 5732 : t249 = t90/t247
1665 5732 : t254 = t141*t110
1666 5732 : t256 = t66*t199*t226
1667 : t264 = -0.3e1_dp*t234*t235*t237*t141 + 0.3e1_dp*t242*t97*t10 &
1668 : *t194 - 0.3e1_dp*t249*t97*t10*t226 + t94*(t254 - t196 + &
1669 5732 : t256)*t95*t237 - t94*t97/t29
1670 5732 : t267 = t84*t233*R*t264
1671 : t270 = (-0.2e1_dp*t146 + 0.2e1_dp*t197 - 0.2e1_dp*t229 - 0.2e1_dp/0.3e1_dp &
1672 5732 : *t267)*t106
1673 5732 : t272 = R*t23
1674 5732 : t277 = t194*t83
1675 5732 : t280 = t108*t66
1676 5732 : t281 = t199*REAL(t85, KIND=dp)
1677 5732 : t292 = t140*t65*t83
1678 5732 : t295 = t65*t199
1679 5732 : t298 = t267/0.3e1_dp
1680 5732 : t299 = -t254 + t196 - t256 - t146 + t197 - t229 - t298
1681 : t302 = 0.2e1_dp*t270 - t270*t272*t111 + t108*t141*t111 - t109 &
1682 : *t277*t102 + t280*t281*t101*t226 + t280*t143*t232* &
1683 : t264/0.3e1_dp + t270*t84 - t106*t137*t292 + t113*t277 - t113 &
1684 : *t295*t226 - t254 + t196 - t256 - t146 + t197 - t229 - t298 &
1685 5732 : - 0.4e1_dp*t299*t116
1686 5732 : t310 = t119*t121
1687 : e_rho = e_rho + (t118*t121*t102/0.8e1_dp + rho*t302*t123/0.8e1_dp - t119 &
1688 5732 : *t299*t123/0.8e1_dp - t310*t233*t264/0.24e2_dp)*sx
1689 5732 : t314 = t3*t5
1690 5732 : t315 = t133*ndrho
1691 5732 : t317 = t292*t103
1692 5732 : t318 = t314*t315*t317
1693 5732 : t324 = t159*ndrho
1694 5732 : t328 = t167*ndrho
1695 5732 : t332 = t177*ndrho
1696 5732 : t336 = t190*ndrho
1697 : t339 = -t24*t5*t315/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t28*t153*t324 &
1698 : - 0.4e1_dp/0.27e2_dp*t38*t39*t328 - 0.32e2_dp/0.243e3_dp*t47*t171 &
1699 5732 : *t332 - 0.80e2_dp/0.729e3_dp*t57*t182*t336
1700 5732 : t341 = t23*t339*t83
1701 5732 : t342 = t341*t103
1702 : t359 = -t67*t5*t315/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t70*t153*t324 &
1703 : - 0.4e1_dp/0.27e2_dp*t73*t39*t328 - 0.32e2_dp/0.243e3_dp*t76*t171 &
1704 5732 : *t332 - 0.80e2_dp/0.729e3_dp*t79*t182*t336
1705 5732 : t362 = t200*t102*R*t359
1706 5732 : t368 = gamma*ndrho
1707 5732 : t369 = t368*t140
1708 5732 : t383 = t368*t292
1709 5732 : t385 = t3*t5*t33*t383/0.9e1_dp
1710 5732 : t387 = t66*t199*t359
1711 : t392 = t234*t93*t97*t131*t3*t33*t369/0.3e1_dp + 0.3e1_dp* &
1712 : t242*t97*t10*t339 - 0.3e1_dp*t249*t97*t10*t359 + t94* &
1713 5732 : (-t385 - t341 + t387)*t95*t237
1714 5732 : t395 = t84*t233*R*t392
1715 : t398 = (0.2e1_dp/0.9e1_dp*t318 + 0.2e1_dp*t342 - 0.2e1_dp*t362 - 0.2e1_dp &
1716 5732 : /0.3e1_dp*t395)*t106
1717 5732 : t402 = t108*br_a1
1718 5732 : t404 = t2*t5*t33
1719 5732 : t409 = t339*t83
1720 5732 : t420 = t106*br_a1
1721 5732 : t427 = t318/0.9e1_dp
1722 5732 : t428 = t395/0.3e1_dp
1723 5732 : t429 = t385 + t341 - t387 + t427 + t342 - t362 - t428
1724 : t432 = 0.2e1_dp*t398 - t398*t272*t111 - t402*t404*t369*t111 &
1725 : /0.9e1_dp - t109*t409*t102 + t280*t281*t101*t359 + t280 &
1726 : *t143*t232*t392/0.3e1_dp + t398*t84 + t420*t404*t383/0.9e1_dp &
1727 : + t113*t409 - t113*t295*t359 + t385 + t341 - t387 + t427 &
1728 5732 : + t342 - t362 - t428 - 0.4e1_dp*t429*t116
1729 : e_ndrho = e_ndrho + (rho*t432*t123/0.8e1_dp - t119*t429*t123/0.8e1_dp - t310 &
1730 5732 : *t233*t392/0.24e2_dp)*sx
1731 5732 : t443 = t6*t33
1732 5732 : t444 = t443*gamma
1733 5732 : t446 = t3*t444*t317
1734 5732 : t450 = t31*t42
1735 5732 : t451 = t450*gamma
1736 5732 : t454 = t40*t51
1737 5732 : t455 = t454*gamma
1738 5732 : t458 = t49*t61
1739 5732 : t459 = t458*gamma
1740 5732 : t462 = t59*t189
1741 5732 : t463 = t462*gamma
1742 : t466 = 0.4e1_dp/0.9e1_dp*t24*t444 + 0.16e2_dp/0.27e2_dp*t28*t451 + &
1743 : 0.16e2_dp/0.27e2_dp*t38*t455 + 0.128e3_dp/0.243e3_dp*t47*t459 + 0.320e3_dp &
1744 5732 : /0.729e3_dp*t57*t463
1745 5732 : t468 = t23*t466*t83
1746 5732 : t469 = t468*t103
1747 : t481 = 0.4e1_dp/0.9e1_dp*t67*t444 + 0.16e2_dp/0.27e2_dp*t70*t451 + &
1748 : 0.16e2_dp/0.27e2_dp*t73*t455 + 0.128e3_dp/0.243e3_dp*t76*t459 + 0.320e3_dp &
1749 5732 : /0.729e3_dp*t79*t463
1750 5732 : t484 = t200*t102*R*t481
1751 5732 : t487 = t234*t235*t96
1752 5732 : t501 = gamma*t140
1753 5732 : t504 = 0.4e1_dp/0.9e1_dp*t3*t443*t501*t110
1754 5732 : t506 = t66*t199*t481
1755 : t511 = -0.4e1_dp/0.3e1_dp*t487*t314*t133*t140 + 0.3e1_dp*t242* &
1756 : t97*t10*t466 - 0.3e1_dp*t249*t97*t10*t481 + t94*(t504 - &
1757 5732 : t468 + t506)*t95*t237
1758 5732 : t514 = t84*t233*R*t511
1759 : t517 = (-0.8e1_dp/0.9e1_dp*t446 + 0.2e1_dp*t469 - 0.2e1_dp*t484 - 0.2e1_dp &
1760 5732 : /0.3e1_dp*t514)*t106
1761 5732 : t521 = t2*t6
1762 5732 : t525 = t143*t101
1763 5732 : t529 = t466*t83
1764 5732 : t540 = t420*t521
1765 5732 : t547 = 0.4e1_dp/0.9e1_dp*t446
1766 5732 : t548 = t514/0.3e1_dp
1767 5732 : t549 = -t504 + t468 - t506 - t547 + t469 - t484 - t548
1768 : t552 = 0.2e1_dp*t517 - t517*t272*t111 + 0.4e1_dp/0.9e1_dp*t402*t521 &
1769 : *t33*t501*t65*t525 - t109*t529*t102 + t280*t281* &
1770 : t101*t481 + t280*t143*t232*t511/0.3e1_dp + t517*t84 - 0.4e1_dp &
1771 : /0.9e1_dp*t540*t133*t292 + t113*t529 - t113*t295*t481 &
1772 : - t504 + t468 - t506 - t547 + t469 - t484 - t548 - 0.4e1_dp*t549 &
1773 5732 : *t116
1774 : e_tau = e_tau + (rho*t552*t123/0.8e1_dp - t119*t549*t123/0.8e1_dp - t310 &
1775 5732 : *t233*t511/0.24e2_dp)*sx
1776 5732 : t566 = t3*t443*t140*t110*t103
1777 : t578 = -t24*t443/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t28*t450 - 0.4e1_dp/ &
1778 : 0.27e2_dp*t38*t454 - 0.32e2_dp/0.243e3_dp*t47*t458 - 0.80e2_dp/0.729e3_dp &
1779 5732 : *t57*t462
1780 5732 : t580 = t23*t578*t83
1781 5732 : t581 = t580*t103
1782 : t593 = -t67*t443/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t70*t450 - 0.4e1_dp/ &
1783 : 0.27e2_dp*t73*t454 - 0.32e2_dp/0.243e3_dp*t76*t458 - 0.80e2_dp/0.729e3_dp &
1784 5732 : *t79*t462
1785 5732 : t596 = t200*t102*R*t593
1786 5732 : t612 = t3*t6
1787 5732 : t613 = t33*t140
1788 5732 : t614 = t613*t110
1789 5732 : t616 = t612*t614/0.9e1_dp
1790 5732 : t618 = t66*t199*t593
1791 : t623 = t487*t5*br_a1*t2*t33*t140/0.3e1_dp + 0.3e1_dp*t242* &
1792 : t97*t10*t578 - 0.3e1_dp*t249*t97*t10*t593 + t94*(-t616 &
1793 5732 : - t580 + t618)*t95*t237
1794 5732 : t626 = t84*t233*R*t623
1795 : t629 = (0.2e1_dp/0.9e1_dp*t566 + 0.2e1_dp*t581 - 0.2e1_dp*t596 - 0.2e1_dp &
1796 5732 : /0.3e1_dp*t626)*t106
1797 5732 : t638 = t578*t83
1798 5732 : t654 = t566/0.9e1_dp
1799 5732 : t655 = t626/0.3e1_dp
1800 5732 : t656 = t616 + t580 - t618 + t654 + t581 - t596 - t655
1801 : t659 = 0.2e1_dp*t629 - t629*t272*t111 - t108*t612*t613*t65 &
1802 : *t525/0.9e1_dp - t109*t638*t102 + t280*t281*t101*t593 + &
1803 : t280*t143*t232*t623/0.3e1_dp + t629*t84 + t540*t614/0.9e1_dp &
1804 : + t113*t638 - t113*t295*t593 + t616 + t580 - t618 + t654 &
1805 5732 : + t581 - t596 - t655 - 0.4e1_dp*t656*t116
1806 : e_laplace_rho = e_laplace_rho + (rho*t659*t123/0.8e1_dp - t119*t656*t123/0.8e1_dp - t310 &
1807 5732 : *t233*t623/0.24e2_dp)*sx
1808 : END IF
1809 :
1810 10143 : END SUBROUTINE x_br_lsd_y_lte_0_cutoff_R_lte_b
1811 :
1812 : ! **************************************************************************************************
1813 : !> \brief Truncated long range part for y > 0
1814 : !> \param rho ...
1815 : !> \param ndrho ...
1816 : !> \param tau ...
1817 : !> \param laplace_rho ...
1818 : !> \param e_0 ...
1819 : !> \param e_rho ...
1820 : !> \param e_ndrho ...
1821 : !> \param e_tau ...
1822 : !> \param e_laplace_rho ...
1823 : !> \param sx ...
1824 : !> \param R ...
1825 : !> \param gamma ...
1826 : !> \param grad_deriv ...
1827 : !> \par History
1828 : !> 12.2008 created [mguidon]
1829 : !> \author mguidon
1830 : ! **************************************************************************************************
1831 8920508 : SUBROUTINE x_br_lsd_y_gt_0_cutoff(rho, ndrho, tau, laplace_rho, e_0, &
1832 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1833 : sx, R, gamma, grad_deriv)
1834 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
1835 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
1836 : REAL(dp), INTENT(IN) :: sx, R, gamma
1837 : INTEGER, INTENT(IN) :: grad_deriv
1838 :
1839 : REAL(KIND=dp) :: brval, t1, t10, t103, t104, t11, t111, t116, t14, t15, t2, t21, t25, t26, &
1840 : t28, t3, t31, t33, t37, t4, t44, t45, t46, t5, t50, t56, t58, t6, t62, t65, t69, t71, &
1841 : t75, t77, t8, t81, t84, t85, t9
1842 :
1843 8920508 : t1 = 8**(0.1e1_dp/0.3e1_dp)
1844 8920508 : t2 = t1**2
1845 8920508 : t3 = 0.1e1_dp/br_BB
1846 8920508 : t4 = pi**(0.1e1_dp/0.3e1_dp)
1847 8920508 : t5 = t4**2
1848 8920508 : t6 = 0.1e1_dp/t5
1849 8920508 : t8 = rho**(0.1e1_dp/0.3e1_dp)
1850 8920508 : t9 = t8**2
1851 8920508 : t10 = t9*rho
1852 8920508 : t11 = 0.1e1_dp/t10
1853 8920508 : t14 = ndrho**2
1854 8920508 : t15 = 0.1e1_dp/rho
1855 8920508 : t21 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t14*t15/0.4e1_dp)/0.3e1_dp
1856 8920508 : t25 = br_BB**2
1857 8920508 : t26 = t4*pi
1858 8920508 : t28 = rho**2
1859 8920508 : t31 = t21**2
1860 8920508 : t33 = t8*t28*rho/t31
1861 8920508 : t37 = SQRT(0.10e1_dp + 0.4e1_dp/0.9e1_dp*t25*t26*t33)
1862 : t44 = LOG(0.1500000000000000e1_dp*t3*t6*t11*t21 + 0.3e1_dp/0.2e1_dp &
1863 8920508 : *t37*t3*t6*t11*t21)
1864 8920508 : t45 = t44 + 0.2e1_dp
1865 8920508 : t46 = t45**2
1866 8920508 : t50 = t10/t21
1867 8920508 : t56 = pi**2
1868 8920508 : t58 = t28**2
1869 8920508 : t62 = t58*rho/t31/t21
1870 8920508 : t65 = t5*t56
1871 8920508 : t69 = t31**2
1872 8920508 : t71 = t9*t58*t28/t69
1873 8920508 : t75 = t4*t56*pi
1874 8920508 : t77 = t58**2
1875 8920508 : t81 = t8*t77/t69/t21
1876 : t84 = br_d0 + 0.2e1_dp/0.3e1_dp*br_d1*t5*t50 + 0.4e1_dp/0.9e1_dp*br_d2 &
1877 : *t26*t33 + 0.8e1_dp/0.27e2_dp*br_d3*t56*t62 + 0.16e2_dp/0.81e2_dp &
1878 8920508 : *br_d4*t65*t71 + 0.32e2_dp/0.243e3_dp*br_d5*t75*t81
1879 8920508 : t85 = t84**2
1880 : t103 = br_e0 + 0.2e1_dp/0.3e1_dp*br_e1*t5*t50 + 0.4e1_dp/0.9e1_dp*br_e2 &
1881 : *t26*t33 + 0.8e1_dp/0.27e2_dp*br_e3*t56*t62 + 0.16e2_dp/0.81e2_dp &
1882 8920508 : *br_e4*t65*t71 + 0.32e2_dp/0.243e3_dp*br_e5*t75*t81
1883 8920508 : t104 = t103**2
1884 8920508 : t111 = EXP(-t45*t84/t103)
1885 : t116 = (t46*t45*t85*t84/t104/t103*t111/0.3141592654e1_dp &
1886 8920508 : *t15)**(0.1e1_dp/0.3e1_dp)
1887 8920508 : brval = REAL(t2, KIND=dp)*t116/0.8e1_dp
1888 :
1889 8920508 : IF (R > brval) THEN
1890 : CALL x_br_lsd_y_gt_0_cutoff_R_gt_b(rho, ndrho, tau, laplace_rho, e_0, &
1891 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1892 414564 : sx, R, gamma, grad_deriv)
1893 : ELSE
1894 : CALL x_br_lsd_y_gt_0_cutoff_R_lte_b(rho, ndrho, tau, laplace_rho, e_0, &
1895 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1896 8505944 : sx, R, gamma, grad_deriv)
1897 : END IF
1898 :
1899 8920508 : END SUBROUTINE x_br_lsd_y_gt_0_cutoff
1900 :
1901 : ! **************************************************************************************************
1902 : !> \brief Truncated long range part for y > 0 and R > b
1903 : !> \param rho ...
1904 : !> \param ndrho ...
1905 : !> \param tau ...
1906 : !> \param laplace_rho ...
1907 : !> \param e_0 ...
1908 : !> \param e_rho ...
1909 : !> \param e_ndrho ...
1910 : !> \param e_tau ...
1911 : !> \param e_laplace_rho ...
1912 : !> \param sx ...
1913 : !> \param R ...
1914 : !> \param gamma ...
1915 : !> \param grad_deriv ...
1916 : !> \par History
1917 : !> 12.2008 created [mguidon]
1918 : !> \author mguidon
1919 : ! **************************************************************************************************
1920 414564 : SUBROUTINE x_br_lsd_y_gt_0_cutoff_R_gt_b(rho, ndrho, tau, laplace_rho, e_0, &
1921 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
1922 : sx, R, gamma, grad_deriv)
1923 :
1924 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
1925 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
1926 : REAL(dp), INTENT(IN) :: sx, R, gamma
1927 : INTEGER, INTENT(IN) :: grad_deriv
1928 :
1929 : REAL(KIND=dp) :: t1, t100, t101, t102, t103, t104, t105, t106, t108, t109, t110, t111, t112, &
1930 : t114, t115, t116, t117, t118, t119, t12, t121, t123, t124, t125, t129, t13, t132, t134, &
1931 : t135, t138, t139, t145, t152, t155, t158, t159, t162, t164, t165, t176, t179, t180, t181, &
1932 : t182, t183, t186, t188, t189, t19, t197, t2, t20, t201, t202, t205, t206, t209, t211, &
1933 : t212, t216, t217, t220, t223, t224, t225, t228, t23, t230, t231, t24, t25, t257, t259, &
1934 : t26, t261, t262, t263, t265, t266, t269, t27, t272, t273, t278, t28, t283, t285, t29, &
1935 : t297, t299, t3, t30, t301, t303, t306, t307, t308, t31, t310, t312
1936 : REAL(KIND=dp) :: t313, t321, t326, t329, t339, t343, t35, t351, t354, t355, t36, t363, t364, &
1937 : t365, t367, t37, t371, t375, t379, t383, t386, t388, t4, t404, t406, t408, t409, t41, &
1938 : t411, t412, t42, t428, t43, t430, t432, t434, t437, t439, t44, t441, t45, t453, t456, &
1939 : t46, t469, t479, t480, t485, t486, t487, t49, t490, t491, t494, t495, t498, t499, t5, &
1940 : t502, t503, t506, t508, t519, t52, t521, t523, t524, t526, t527, t53, t54, t543, t545, &
1941 : t547, t549, t55, t552, t554, t556, t568, t57, t571, t58, t584, t599, t6, t600, t601, t61, &
1942 : t612, t614, t62, t625, t627, t629, t63, t630, t632, t633, t64, t649
1943 : REAL(KIND=dp) :: t65, t651, t653, t655, t658, t66, t660, t662, t67, t674, t677, t690, t7, &
1944 : t71, t72, t73, t74, t76, t77, t8, t80, t81, t82, t85, t88, t9, t91, t94, t97, t98, t99
1945 :
1946 414564 : IF (grad_deriv >= 0) THEN
1947 414564 : t1 = 0.1e1_dp/br_BB
1948 414564 : t2 = pi**(0.1e1_dp/0.3e1_dp)
1949 414564 : t3 = t2**2
1950 414564 : t4 = 0.1e1_dp/t3
1951 414564 : t5 = t1*t4
1952 414564 : t6 = rho**(0.1e1_dp/0.3e1_dp)
1953 414564 : t7 = t6**2
1954 414564 : t8 = t7*rho
1955 414564 : t9 = 0.1e1_dp/t8
1956 414564 : t12 = ndrho**2
1957 414564 : t13 = 0.1e1_dp/rho
1958 414564 : t19 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t12*t13/0.4e1_dp)/0.3e1_dp
1959 414564 : t20 = t9*t19
1960 414564 : t23 = br_BB**2
1961 414564 : t24 = t2*pi
1962 414564 : t25 = t23*t24
1963 414564 : t26 = rho**2
1964 414564 : t27 = t26*rho
1965 414564 : t28 = t6*t27
1966 414564 : t29 = t19**2
1967 414564 : t30 = 0.1e1_dp/t29
1968 414564 : t31 = t28*t30
1969 414564 : t35 = SQRT(0.10e1_dp + 0.4e1_dp/0.9e1_dp*t25*t31)
1970 414564 : t36 = t35*t1
1971 414564 : t37 = t4*t9
1972 : t41 = 0.1500000000000000e1_dp*t5*t20 + 0.3e1_dp/0.2e1_dp*t36*t37* &
1973 414564 : t19
1974 414564 : t42 = LOG(t41)
1975 414564 : t43 = t42 + 0.2e1_dp
1976 414564 : t44 = br_d1*t3
1977 414564 : t45 = 0.1e1_dp/t19
1978 414564 : t46 = t8*t45
1979 414564 : t49 = br_d2*t24
1980 414564 : t52 = pi**2
1981 414564 : t53 = br_d3*t52
1982 414564 : t54 = t26**2
1983 414564 : t55 = t54*rho
1984 414564 : t57 = 0.1e1_dp/t29/t19
1985 414564 : t58 = t55*t57
1986 414564 : t61 = t3*t52
1987 414564 : t62 = br_d4*t61
1988 414564 : t63 = t54*t26
1989 414564 : t64 = t7*t63
1990 414564 : t65 = t29**2
1991 414564 : t66 = 0.1e1_dp/t65
1992 414564 : t67 = t64*t66
1993 414564 : t71 = t2*t52*pi
1994 414564 : t72 = br_d5*t71
1995 414564 : t73 = t54**2
1996 414564 : t74 = t6*t73
1997 414564 : t76 = 0.1e1_dp/t65/t19
1998 414564 : t77 = t74*t76
1999 : t80 = br_d0 + 0.2e1_dp/0.3e1_dp*t44*t46 + 0.4e1_dp/0.9e1_dp*t49*t31 &
2000 : + 0.8e1_dp/0.27e2_dp*t53*t58 + 0.16e2_dp/0.81e2_dp*t62*t67 + 0.32e2_dp &
2001 414564 : /0.243e3_dp*t72*t77
2002 414564 : t81 = t43*t80
2003 414564 : t82 = br_e1*t3
2004 414564 : t85 = br_e2*t24
2005 414564 : t88 = br_e3*t52
2006 414564 : t91 = br_e4*t61
2007 414564 : t94 = br_e5*t71
2008 : t97 = br_e0 + 0.2e1_dp/0.3e1_dp*t82*t46 + 0.4e1_dp/0.9e1_dp*t85*t31 &
2009 : + 0.8e1_dp/0.27e2_dp*t88*t58 + 0.16e2_dp/0.81e2_dp*t91*t67 + 0.32e2_dp &
2010 414564 : /0.243e3_dp*t94*t77
2011 414564 : t98 = 0.1e1_dp/t97
2012 414564 : t99 = t81*t98
2013 414564 : t100 = 8**(0.1e1_dp/0.3e1_dp)
2014 414564 : t101 = t43**2
2015 414564 : t102 = t101*t43
2016 414564 : t103 = t80**2
2017 414564 : t104 = t103*t80
2018 414564 : t105 = t102*t104
2019 414564 : t106 = t97**2
2020 414564 : t108 = 0.1e1_dp/t106/t97
2021 414564 : t109 = t105*t108
2022 414564 : t110 = EXP(-t99)
2023 414564 : t111 = 0.1e1_dp/0.3141592654e1_dp
2024 414564 : t112 = t110*t111
2025 414564 : t114 = t109*t112*t13
2026 414564 : t115 = t114**(0.1e1_dp/0.3e1_dp)
2027 414564 : t116 = 0.1e1_dp/t115
2028 414564 : t117 = REAL(t100, KIND=dp)*t116
2029 414564 : t118 = t117*R
2030 414564 : t119 = t99*t118
2031 414564 : t121 = EXP(t99 - t119)
2032 414564 : t123 = t121*t43
2033 414564 : t124 = t80*t98
2034 414564 : t125 = t123*t124
2035 414564 : t129 = t98*REAL(t100, KIND=dp)*t116*R
2036 414564 : t132 = EXP(-t99 - t119)
2037 414564 : t134 = t132*t43
2038 414564 : t135 = t134*t124
2039 : t138 = -0.2e1_dp*t121 + t125 - t123*t80*t129 + 0.2e1_dp*t132 + t135 &
2040 414564 : + t134*t80*t129
2041 414564 : t139 = rho*t138
2042 414564 : e_0 = e_0 + (t139*t117/0.8e1_dp)*sx
2043 : END IF
2044 414564 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
2045 217290 : t145 = 0.1e1_dp/t7/t26
2046 217290 : t152 = 0.1e1_dp/t7/t27*gamma*t12
2047 217290 : t155 = 0.1e1_dp/t35
2048 217290 : t158 = t6*t26
2049 217290 : t159 = t158*t30
2050 217290 : t162 = t6*rho
2051 217290 : t164 = t57*gamma
2052 217290 : t165 = t164*t12
2053 217290 : t176 = t36*t4
2054 : t179 = -0.2500000000e1_dp*t5*t145*t19 - 0.1250000000e0_dp*t5*t152 &
2055 : + 0.3e1_dp/0.4e1_dp*t155*t1*t4*t20*(0.40e2_dp/0.27e2_dp*t25 &
2056 : *t159 + 0.2e1_dp/0.27e2_dp*t25*t162*t165) - 0.5e1_dp/0.2e1_dp*t36 &
2057 217290 : *t4*t145*t19 - t176*t152/0.8e1_dp
2058 217290 : t180 = 0.1e1_dp/t41
2059 217290 : t181 = t179*t180
2060 217290 : t182 = t181*t124
2061 217290 : t183 = t7*t45
2062 217290 : t186 = 0.1e1_dp/t6
2063 217290 : t188 = t30*gamma
2064 217290 : t189 = t188*t12
2065 217290 : t197 = t54*t57
2066 217290 : t201 = t66*gamma
2067 217290 : t202 = t201*t12
2068 217290 : t205 = t7*t55
2069 217290 : t206 = t205*t66
2070 217290 : t209 = t7*t54
2071 217290 : t211 = t76*gamma
2072 217290 : t212 = t211*t12
2073 217290 : t216 = t6*t54*t27
2074 217290 : t217 = t216*t76
2075 217290 : t220 = t6*t63
2076 217290 : t223 = 0.1e1_dp/t65/t29
2077 217290 : t224 = t223*gamma
2078 217290 : t225 = t224*t12
2079 : t228 = 0.10e2_dp/0.9e1_dp*t44*t183 + t44*t186*t189/0.18e2_dp + 0.40e2_dp &
2080 : /0.27e2_dp*t49*t159 + 0.2e1_dp/0.27e2_dp*t49*t162*t165 + &
2081 : 0.40e2_dp/0.27e2_dp*t53*t197 + 0.2e1_dp/0.27e2_dp*t53*t27*t202 &
2082 : + 0.320e3_dp/0.243e3_dp*t62*t206 + 0.16e2_dp/0.243e3_dp*t62*t209* &
2083 : t212 + 0.800e3_dp/0.729e3_dp*t72*t217 + 0.40e2_dp/0.729e3_dp*t72* &
2084 217290 : t220*t225
2085 217290 : t230 = t43*t228*t98
2086 217290 : t231 = 0.1e1_dp/t106
2087 : t257 = 0.10e2_dp/0.9e1_dp*t82*t183 + t82*t186*t189/0.18e2_dp + 0.40e2_dp &
2088 : /0.27e2_dp*t85*t159 + 0.2e1_dp/0.27e2_dp*t85*t162*t165 + &
2089 : 0.40e2_dp/0.27e2_dp*t88*t197 + 0.2e1_dp/0.27e2_dp*t88*t27*t202 &
2090 : + 0.320e3_dp/0.243e3_dp*t91*t206 + 0.16e2_dp/0.243e3_dp*t91*t209* &
2091 : t212 + 0.800e3_dp/0.729e3_dp*t94*t217 + 0.40e2_dp/0.729e3_dp*t94* &
2092 217290 : t220*t225
2093 217290 : t259 = t81*t231*t257
2094 217290 : t261 = t181*t80*t129
2095 217290 : t262 = t230*t118
2096 217290 : t263 = t81*t231
2097 217290 : t265 = t117*R*t257
2098 217290 : t266 = t263*t265
2099 217290 : t269 = REAL(t100, KIND=dp)/t115/t114
2100 217290 : t272 = t101*t104*t108*t110
2101 217290 : t273 = t111*t13
2102 217290 : t278 = t102*t103*t108
2103 217290 : t283 = t106**2
2104 217290 : t285 = t105/t283
2105 : t297 = 0.3e1_dp*t272*t273*t181 + 0.3e1_dp*t278*t112*t13*t228 &
2106 : - 0.3e1_dp*t285*t112*t13*t257 + t109*(-t182 - t230 + t259) &
2107 217290 : *t110*t273 - t109*t112/t26
2108 217290 : t299 = t269*R*t297
2109 217290 : t301 = t99*t299/0.3e1_dp
2110 217290 : t303 = (t182 + t230 - t259 - t261 - t262 + t266 + t301)*t121
2111 217290 : t306 = t121*t179
2112 217290 : t307 = t180*t80
2113 217290 : t308 = t307*t98
2114 217290 : t310 = t228*t98
2115 217290 : t312 = t80*t231
2116 217290 : t313 = t312*t257
2117 217290 : t321 = t123*t312
2118 217290 : t326 = (-t182 - t230 + t259 - t261 - t262 + t266 + t301)*t132
2119 217290 : t329 = t132*t179
2120 217290 : t339 = t134*t312
2121 : t343 = -0.2e1_dp*t303 + t303*t99 + t306*t308 + t123*t310 - t123 &
2122 : *t313 - t303*t81*t129 - t306*t307*t129 - t123*t228* &
2123 : t129 + t321*t265 + t125*t299/0.3e1_dp + 0.2e1_dp*t326 + t326*t99 &
2124 : + t329*t308 + t134*t310 - t134*t313 + t326*t81*t129 + &
2125 : t329*t307*t129 + t134*t228*t129 - t339*t265 - t135*t299 &
2126 217290 : /0.3e1_dp
2127 : e_rho = e_rho + (t138*REAL(t100, KIND=dp)*t116/0.8e1_dp + rho*t343*t117/0.8e1_dp &
2128 217290 : - t139*t269*t297/0.24e2_dp)*sx
2129 217290 : t351 = t145*gamma*ndrho
2130 217290 : t354 = t155*br_BB
2131 217290 : t355 = t354*t3
2132 : t363 = 0.2500000000000000e0_dp*t5*t351 - t355*t7*t30*gamma*ndrho &
2133 217290 : /0.9e1_dp + t176*t351/0.4e1_dp
2134 217290 : t364 = t363*t180
2135 217290 : t365 = t364*t124
2136 217290 : t367 = t188*ndrho
2137 217290 : t371 = t164*ndrho
2138 217290 : t375 = t201*ndrho
2139 217290 : t379 = t211*ndrho
2140 217290 : t383 = t224*ndrho
2141 : t386 = -t44*t7*t367/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t49*t158*t371 &
2142 : - 0.4e1_dp/0.27e2_dp*t53*t54*t375 - 0.32e2_dp/0.243e3_dp*t62*t205 &
2143 217290 : *t379 - 0.80e2_dp/0.729e3_dp*t72*t216*t383
2144 217290 : t388 = t43*t386*t98
2145 : t404 = -t82*t7*t367/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t85*t158*t371 &
2146 : - 0.4e1_dp/0.27e2_dp*t88*t54*t375 - 0.32e2_dp/0.243e3_dp*t91*t205 &
2147 217290 : *t379 - 0.80e2_dp/0.729e3_dp*t94*t216*t383
2148 217290 : t406 = t81*t231*t404
2149 217290 : t408 = t364*t80*t129
2150 217290 : t409 = t388*t118
2151 217290 : t411 = t117*R*t404
2152 217290 : t412 = t263*t411
2153 : t428 = 0.3e1_dp*t272*t273*t364 + 0.3e1_dp*t278*t112*t13*t386 &
2154 : - 0.3e1_dp*t285*t112*t13*t404 + t109*(-t365 - t388 + t406) &
2155 217290 : *t110*t273
2156 217290 : t430 = t269*R*t428
2157 217290 : t432 = t99*t430/0.3e1_dp
2158 217290 : t434 = (t365 + t388 - t406 - t408 - t409 + t412 + t432)*t121
2159 217290 : t437 = t121*t363
2160 217290 : t439 = t386*t98
2161 217290 : t441 = t312*t404
2162 217290 : t453 = (-t365 - t388 + t406 - t408 - t409 + t412 + t432)*t132
2163 217290 : t456 = t132*t363
2164 : t469 = -0.2e1_dp*t434 + t434*t99 + t437*t308 + t123*t439 - t123 &
2165 : *t441 - t434*t81*t129 - t437*t307*t129 - t123*t386* &
2166 : t129 + t321*t411 + t125*t430/0.3e1_dp + 0.2e1_dp*t453 + t453*t99 &
2167 : + t456*t308 + t134*t439 - t134*t441 + t453*t81*t129 + &
2168 : t456*t307*t129 + t134*t386*t129 - t339*t411 - t135*t430 &
2169 217290 : /0.3e1_dp
2170 217290 : e_ndrho = e_ndrho + (rho*t469*t117/0.8e1_dp - t139*t269*t428/0.24e2_dp)*sx
2171 217290 : t479 = t8*t30
2172 217290 : t480 = t479*gamma
2173 : t485 = -0.1000000000e1_dp*t5*t9*gamma + 0.4e1_dp/0.9e1_dp*t355*t480 &
2174 217290 : - t36*t37*gamma
2175 217290 : t486 = t485*t180
2176 217290 : t487 = t486*t124
2177 217290 : t490 = t28*t57
2178 217290 : t491 = t490*gamma
2179 217290 : t494 = t55*t66
2180 217290 : t495 = t494*gamma
2181 217290 : t498 = t64*t76
2182 217290 : t499 = t498*gamma
2183 217290 : t502 = t74*t223
2184 217290 : t503 = t502*gamma
2185 : t506 = 0.4e1_dp/0.9e1_dp*t44*t480 + 0.16e2_dp/0.27e2_dp*t49*t491 + &
2186 : 0.16e2_dp/0.27e2_dp*t53*t495 + 0.128e3_dp/0.243e3_dp*t62*t499 + 0.320e3_dp &
2187 217290 : /0.729e3_dp*t72*t503
2188 217290 : t508 = t43*t506*t98
2189 : t519 = 0.4e1_dp/0.9e1_dp*t82*t480 + 0.16e2_dp/0.27e2_dp*t85*t491 + &
2190 : 0.16e2_dp/0.27e2_dp*t88*t495 + 0.128e3_dp/0.243e3_dp*t91*t499 + 0.320e3_dp &
2191 217290 : /0.729e3_dp*t94*t503
2192 217290 : t521 = t81*t231*t519
2193 217290 : t523 = t486*t80*t129
2194 217290 : t524 = t508*t118
2195 217290 : t526 = t117*R*t519
2196 217290 : t527 = t263*t526
2197 : t543 = 0.3e1_dp*t272*t273*t486 + 0.3e1_dp*t278*t112*t13*t506 &
2198 : - 0.3e1_dp*t285*t112*t13*t519 + t109*(-t487 - t508 + t521) &
2199 217290 : *t110*t273
2200 217290 : t545 = t269*R*t543
2201 217290 : t547 = t99*t545/0.3e1_dp
2202 217290 : t549 = (t487 + t508 - t521 - t523 - t524 + t527 + t547)*t121
2203 217290 : t552 = t121*t485
2204 217290 : t554 = t506*t98
2205 217290 : t556 = t312*t519
2206 217290 : t568 = (-t487 - t508 + t521 - t523 - t524 + t527 + t547)*t132
2207 217290 : t571 = t132*t485
2208 : t584 = -0.2e1_dp*t549 + t549*t99 + t552*t308 + t123*t554 - t123 &
2209 : *t556 - t549*t81*t129 - t552*t307*t129 - t123*t506* &
2210 : t129 + t321*t526 + t125*t545/0.3e1_dp + 0.2e1_dp*t568 + t568*t99 &
2211 : + t571*t308 + t134*t554 - t134*t556 + t568*t81*t129 + &
2212 : t571*t307*t129 + t134*t506*t129 - t339*t526 - t135*t545 &
2213 217290 : /0.3e1_dp
2214 217290 : e_tau = e_tau + (rho*t584*t117/0.8e1_dp - t139*t269*t543/0.24e2_dp)*sx
2215 : t599 = 0.2500000000000000e0_dp*t5*t9 - t354*t3*t8*t30/0.9e1_dp &
2216 217290 : + t36*t37/0.4e1_dp
2217 217290 : t600 = t599*t180
2218 217290 : t601 = t600*t124
2219 : t612 = -t44*t479/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t49*t490 - 0.4e1_dp/ &
2220 : 0.27e2_dp*t53*t494 - 0.32e2_dp/0.243e3_dp*t62*t498 - 0.80e2_dp/0.729e3_dp &
2221 217290 : *t72*t502
2222 217290 : t614 = t43*t612*t98
2223 : t625 = -t82*t479/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t85*t490 - 0.4e1_dp/ &
2224 : 0.27e2_dp*t88*t494 - 0.32e2_dp/0.243e3_dp*t91*t498 - 0.80e2_dp/0.729e3_dp &
2225 217290 : *t94*t502
2226 217290 : t627 = t81*t231*t625
2227 217290 : t629 = t600*t80*t129
2228 217290 : t630 = t614*t118
2229 217290 : t632 = t117*R*t625
2230 217290 : t633 = t263*t632
2231 : t649 = 0.3e1_dp*t272*t273*t600 + 0.3e1_dp*t278*t112*t13*t612 &
2232 : - 0.3e1_dp*t285*t112*t13*t625 + t109*(-t601 - t614 + t627) &
2233 217290 : *t110*t273
2234 217290 : t651 = t269*R*t649
2235 217290 : t653 = t99*t651/0.3e1_dp
2236 217290 : t655 = (t601 + t614 - t627 - t629 - t630 + t633 + t653)*t121
2237 217290 : t658 = t121*t599
2238 217290 : t660 = t612*t98
2239 217290 : t662 = t312*t625
2240 217290 : t674 = (-t601 - t614 + t627 - t629 - t630 + t633 + t653)*t132
2241 217290 : t677 = t132*t599
2242 : t690 = -0.2e1_dp*t655 + t655*t99 + t658*t308 + t123*t660 - t123 &
2243 : *t662 - t655*t81*t129 - t658*t307*t129 - t123*t612* &
2244 : t129 + t321*t632 + t125*t651/0.3e1_dp + 0.2e1_dp*t674 + t674*t99 &
2245 : + t677*t308 + t134*t660 - t134*t662 + t674*t81*t129 + &
2246 : t677*t307*t129 + t134*t612*t129 - t339*t632 - t135*t651 &
2247 217290 : /0.3e1_dp
2248 217290 : e_laplace_rho = e_laplace_rho + (rho*t690*t117/0.8e1_dp - t139*t269*t649/0.24e2_dp)*sx
2249 : END IF
2250 :
2251 414564 : END SUBROUTINE x_br_lsd_y_gt_0_cutoff_R_gt_b
2252 :
2253 : ! **************************************************************************************************
2254 : !> \brief Truncated long range part for y > 0 and R <= b
2255 : !> \param rho ...
2256 : !> \param ndrho ...
2257 : !> \param tau ...
2258 : !> \param laplace_rho ...
2259 : !> \param e_0 ...
2260 : !> \param e_rho ...
2261 : !> \param e_ndrho ...
2262 : !> \param e_tau ...
2263 : !> \param e_laplace_rho ...
2264 : !> \param sx ...
2265 : !> \param R ...
2266 : !> \param gamma ...
2267 : !> \param grad_deriv ...
2268 : !> \par History
2269 : !> 12.2008 created [mguidon]
2270 : !> \author mguidon
2271 : ! **************************************************************************************************
2272 8505944 : SUBROUTINE x_br_lsd_y_gt_0_cutoff_R_lte_b(rho, ndrho, tau, laplace_rho, e_0, &
2273 : e_rho, e_ndrho, e_tau, e_laplace_rho, &
2274 : sx, R, gamma, grad_deriv)
2275 : REAL(dp), INTENT(IN) :: rho, ndrho, tau, laplace_rho
2276 : REAL(dp), INTENT(INOUT) :: e_0, e_rho, e_ndrho, e_tau, e_laplace_rho
2277 : REAL(dp), INTENT(IN) :: sx, R, gamma
2278 : INTEGER, INTENT(IN) :: grad_deriv
2279 :
2280 : REAL(KIND=dp) :: t1, t100, t101, t102, t103, t104, t105, t106, t108, t109, t110, t111, t112, &
2281 : t114, t115, t116, t117, t118, t119, t12, t121, t123, t124, t125, t126, t128, t13, t130, &
2282 : t131, t133, t134, t136, t138, t144, t151, t154, t157, t158, t161, t163, t164, t175, t178, &
2283 : t179, t180, t182, t184, t185, t187, t19, t190, t192, t193, t2, t20, t201, t205, t206, &
2284 : t209, t210, t213, t215, t216, t220, t221, t224, t227, t228, t229, t23, t232, t234, t235, &
2285 : t237, t238, t24, t25, t26, t264, t267, t27, t270, t271, t274, t275, t28, t280, t285, &
2286 : t287, t29, t292, t294, t3, t30, t302, t305, t308, t31, t310, t315
2287 : REAL(KIND=dp) :: t318, t319, t330, t333, t336, t337, t340, t348, t35, t353, t356, t357, t36, &
2288 : t365, t366, t368, t37, t371, t375, t379, t383, t387, t390, t392, t393, t4, t41, t410, &
2289 : t413, t42, t426, t428, t43, t433, t436, t439, t44, t445, t45, t46, t461, t462, t465, &
2290 : t479, t480, t485, t486, t488, t49, t492, t493, t496, t497, t5, t500, t501, t504, t505, &
2291 : t508, t510, t511, t52, t523, t526, t53, t539, t54, t541, t546, t549, t55, t552, t558, &
2292 : t57, t574, t575, t578, t58, t597, t598, t6, t600, t61, t612, t614, t615, t62, t627, t63, &
2293 : t630, t64, t643, t645, t65, t650, t653, t656, t66, t662, t67, t678
2294 : REAL(KIND=dp) :: t679, t682, t7, t71, t72, t73, t74, t76, t77, t8, t80, t81, t82, t85, t88, &
2295 : t9, t91, t94, t97, t98, t99
2296 :
2297 8505944 : IF (grad_deriv >= 0) THEN
2298 8505944 : t1 = 0.1e1_dp/br_BB
2299 8505944 : t2 = pi**(0.1e1_dp/0.3e1_dp)
2300 8505944 : t3 = t2**2
2301 8505944 : t4 = 0.1e1_dp/t3
2302 8505944 : t5 = t1*t4
2303 8505944 : t6 = rho**(0.1e1_dp/0.3e1_dp)
2304 8505944 : t7 = t6**2
2305 8505944 : t8 = t7*rho
2306 8505944 : t9 = 0.1e1_dp/t8
2307 8505944 : t12 = ndrho**2
2308 8505944 : t13 = 0.1e1_dp/rho
2309 8505944 : t19 = laplace_rho/0.6e1_dp - gamma*(REAL(2*tau, KIND=dp) - t12*t13/0.4e1_dp)/0.3e1_dp
2310 8505944 : t20 = t9*t19
2311 8505944 : t23 = br_BB**2
2312 8505944 : t24 = t2*pi
2313 8505944 : t25 = t23*t24
2314 8505944 : t26 = rho**2
2315 8505944 : t27 = t26*rho
2316 8505944 : t28 = t6*t27
2317 8505944 : t29 = t19**2
2318 8505944 : t30 = 0.1e1_dp/t29
2319 8505944 : t31 = t28*t30
2320 8505944 : t35 = SQRT(0.10e1_dp + 0.4e1_dp/0.9e1_dp*t25*t31)
2321 8505944 : t36 = t35*t1
2322 8505944 : t37 = t4*t9
2323 : t41 = 0.1500000000000000e1_dp*t5*t20 + 0.3e1_dp/0.2e1_dp*t36*t37* &
2324 8505944 : t19
2325 8505944 : t42 = LOG(t41)
2326 8505944 : t43 = t42 + 0.2e1_dp
2327 8505944 : t44 = br_d1*t3
2328 8505944 : t45 = 0.1e1_dp/t19
2329 8505944 : t46 = t8*t45
2330 8505944 : t49 = br_d2*t24
2331 8505944 : t52 = pi**2
2332 8505944 : t53 = br_d3*t52
2333 8505944 : t54 = t26**2
2334 8505944 : t55 = t54*rho
2335 8505944 : t57 = 0.1e1_dp/t29/t19
2336 8505944 : t58 = t55*t57
2337 8505944 : t61 = t3*t52
2338 8505944 : t62 = br_d4*t61
2339 8505944 : t63 = t54*t26
2340 8505944 : t64 = t7*t63
2341 8505944 : t65 = t29**2
2342 8505944 : t66 = 0.1e1_dp/t65
2343 8505944 : t67 = t64*t66
2344 8505944 : t71 = t2*t52*pi
2345 8505944 : t72 = br_d5*t71
2346 8505944 : t73 = t54**2
2347 8505944 : t74 = t6*t73
2348 8505944 : t76 = 0.1e1_dp/t65/t19
2349 8505944 : t77 = t74*t76
2350 : t80 = br_d0 + 0.2e1_dp/0.3e1_dp*t44*t46 + 0.4e1_dp/0.9e1_dp*t49*t31 &
2351 : + 0.8e1_dp/0.27e2_dp*t53*t58 + 0.16e2_dp/0.81e2_dp*t62*t67 + 0.32e2_dp &
2352 8505944 : /0.243e3_dp*t72*t77
2353 8505944 : t81 = t43*t80
2354 8505944 : t82 = br_e1*t3
2355 8505944 : t85 = br_e2*t24
2356 8505944 : t88 = br_e3*t52
2357 8505944 : t91 = br_e4*t61
2358 8505944 : t94 = br_e5*t71
2359 : t97 = br_e0 + 0.2e1_dp/0.3e1_dp*t82*t46 + 0.4e1_dp/0.9e1_dp*t85*t31 &
2360 : + 0.8e1_dp/0.27e2_dp*t88*t58 + 0.16e2_dp/0.81e2_dp*t91*t67 + 0.32e2_dp &
2361 8505944 : /0.243e3_dp*t94*t77
2362 8505944 : t98 = 0.1e1_dp/t97
2363 8505944 : t99 = t81*t98
2364 8505944 : t100 = 8**(0.1e1_dp/0.3e1_dp)
2365 8505944 : t101 = t43**2
2366 8505944 : t102 = t101*t43
2367 8505944 : t103 = t80**2
2368 8505944 : t104 = t103*t80
2369 8505944 : t105 = t102*t104
2370 8505944 : t106 = t97**2
2371 8505944 : t108 = 0.1e1_dp/t106/t97
2372 8505944 : t109 = t105*t108
2373 8505944 : t110 = EXP(-t99)
2374 8505944 : t111 = 0.1e1_dp/0.3141592654e1_dp
2375 8505944 : t112 = t110*t111
2376 8505944 : t114 = t109*t112*t13
2377 8505944 : t115 = t114**(0.1e1_dp/0.3e1_dp)
2378 8505944 : t116 = 0.1e1_dp/t115
2379 8505944 : t117 = REAL(t100, KIND=dp)*t116
2380 8505944 : t118 = t117*R
2381 8505944 : t119 = t99*t118
2382 8505944 : t121 = EXP(0.2e1_dp*t119)
2383 8505944 : t123 = t121*R
2384 8505944 : t124 = t123*t43
2385 8505944 : t125 = t80*t98
2386 8505944 : t126 = t125*t117
2387 8505944 : t128 = t121*t43
2388 8505944 : t130 = t99 + t119
2389 8505944 : t131 = EXP(t130)
2390 : t133 = 0.2e1_dp*t121 - t124*t126 + t128*t125 + 0.2e1_dp + t99 + t119 &
2391 8505944 : - 0.4e1_dp*t131
2392 8505944 : t134 = rho*t133
2393 8505944 : t136 = EXP(-t130)
2394 8505944 : t138 = t136*REAL(t100, KIND=dp)*t116
2395 8505944 : e_0 = e_0 + (t134*t138/0.8e1_dp)*sx
2396 : END IF
2397 8505944 : IF (grad_deriv >= 1 .OR. grad_deriv == -1) THEN
2398 4643958 : t144 = 0.1e1_dp/t7/t26
2399 4643958 : t151 = 0.1e1_dp/t7/t27*gamma*t12
2400 4643958 : t154 = 0.1e1_dp/t35
2401 4643958 : t157 = t6*t26
2402 4643958 : t158 = t157*t30
2403 4643958 : t161 = t6*rho
2404 4643958 : t163 = t57*gamma
2405 4643958 : t164 = t163*t12
2406 4643958 : t175 = t36*t4
2407 : t178 = -0.2500000000e1_dp*t5*t144*t19 - 0.1250000000e0_dp*t5*t151 &
2408 : + 0.3e1_dp/0.4e1_dp*t154*t1*t4*t20*(0.40e2_dp/0.27e2_dp*t25 &
2409 : *t158 + 0.2e1_dp/0.27e2_dp*t25*t161*t164) - 0.5e1_dp/0.2e1_dp*t36 &
2410 4643958 : *t4*t144*t19 - t175*t151/0.8e1_dp
2411 4643958 : t179 = 0.1e1_dp/t41
2412 4643958 : t180 = t178*t179
2413 4643958 : t182 = t98*REAL(t100, KIND=dp)
2414 4643958 : t184 = t182*t116*R
2415 4643958 : t185 = t180*t80*t184
2416 4643958 : t187 = t7*t45
2417 4643958 : t190 = 0.1e1_dp/t6
2418 4643958 : t192 = t30*gamma
2419 4643958 : t193 = t192*t12
2420 4643958 : t201 = t54*t57
2421 4643958 : t205 = t66*gamma
2422 4643958 : t206 = t205*t12
2423 4643958 : t209 = t7*t55
2424 4643958 : t210 = t209*t66
2425 4643958 : t213 = t7*t54
2426 4643958 : t215 = t76*gamma
2427 4643958 : t216 = t215*t12
2428 4643958 : t220 = t6*t54*t27
2429 4643958 : t221 = t220*t76
2430 4643958 : t224 = t6*t63
2431 4643958 : t227 = 0.1e1_dp/t65/t29
2432 4643958 : t228 = t227*gamma
2433 4643958 : t229 = t228*t12
2434 : t232 = 0.10e2_dp/0.9e1_dp*t44*t187 + t44*t190*t193/0.18e2_dp + 0.40e2_dp &
2435 : /0.27e2_dp*t49*t158 + 0.2e1_dp/0.27e2_dp*t49*t161*t164 + &
2436 : 0.40e2_dp/0.27e2_dp*t53*t201 + 0.2e1_dp/0.27e2_dp*t53*t27*t206 &
2437 : + 0.320e3_dp/0.243e3_dp*t62*t210 + 0.16e2_dp/0.243e3_dp*t62*t213* &
2438 : t216 + 0.800e3_dp/0.729e3_dp*t72*t221 + 0.40e2_dp/0.729e3_dp*t72* &
2439 4643958 : t224*t229
2440 4643958 : t234 = t43*t232*t98
2441 4643958 : t235 = t234*t118
2442 4643958 : t237 = 0.1e1_dp/t106
2443 4643958 : t238 = t81*t237
2444 : t264 = 0.10e2_dp/0.9e1_dp*t82*t187 + t82*t190*t193/0.18e2_dp + 0.40e2_dp &
2445 : /0.27e2_dp*t85*t158 + 0.2e1_dp/0.27e2_dp*t85*t161*t164 + &
2446 : 0.40e2_dp/0.27e2_dp*t88*t201 + 0.2e1_dp/0.27e2_dp*t88*t27*t206 &
2447 : + 0.320e3_dp/0.243e3_dp*t91*t210 + 0.16e2_dp/0.243e3_dp*t91*t213* &
2448 : t216 + 0.800e3_dp/0.729e3_dp*t94*t221 + 0.40e2_dp/0.729e3_dp*t94* &
2449 4643958 : t224*t229
2450 4643958 : t267 = t238*t117*R*t264
2451 4643958 : t270 = 0.1e1_dp/t115/t114
2452 4643958 : t271 = REAL(t100, KIND=dp)*t270
2453 4643958 : t274 = t101*t104*t108*t110
2454 4643958 : t275 = t111*t13
2455 4643958 : t280 = t102*t103*t108
2456 4643958 : t285 = t106**2
2457 4643958 : t287 = t105/t285
2458 4643958 : t292 = t180*t125
2459 4643958 : t294 = t81*t237*t264
2460 : t302 = 0.3e1_dp*t274*t275*t180 + 0.3e1_dp*t280*t112*t13*t232 &
2461 : - 0.3e1_dp*t287*t112*t13*t264 + t109*(-t292 - t234 + t294) &
2462 4643958 : *t110*t275 - t109*t112/t26
2463 4643958 : t305 = t99*t271*R*t302
2464 : t308 = (0.2e1_dp*t185 + 0.2e1_dp*t235 - 0.2e1_dp*t267 - 0.2e1_dp/0.3e1_dp &
2465 4643958 : *t305)*t121
2466 4643958 : t310 = R*t43
2467 4643958 : t315 = t232*t98
2468 4643958 : t318 = t123*t81
2469 4643958 : t319 = t237*REAL(t100, KIND=dp)
2470 4643958 : t330 = t179*t80*t98
2471 4643958 : t333 = t80*t237
2472 4643958 : t336 = t305/0.3e1_dp
2473 4643958 : t337 = t292 + t234 - t294 + t185 + t235 - t267 - t336
2474 : t340 = 0.2e1_dp*t308 - t308*t310*t126 - t123*t180*t126 - t124 &
2475 : *t315*t117 + t318*t319*t116*t264 + t318*t182*t270* &
2476 : t302/0.3e1_dp + t308*t99 + t121*t178*t330 + t128*t315 - t128 &
2477 : *t333*t264 + t292 + t234 - t294 + t185 + t235 - t267 - t336 &
2478 4643958 : - 0.4e1_dp*t337*t131
2479 4643958 : t348 = t134*t136
2480 : e_rho = e_rho + (t133*t136*t117/0.8e1_dp + rho*t340*t138/0.8e1_dp - t134 &
2481 4643958 : *t337*t138/0.8e1_dp - t348*t271*t302/0.24e2_dp)*sx
2482 4643958 : t353 = t144*gamma*ndrho
2483 4643958 : t356 = t154*br_BB
2484 4643958 : t357 = t356*t3
2485 : t365 = 0.2500000000000000e0_dp*t5*t353 - t357*t7*t30*gamma*ndrho &
2486 4643958 : /0.9e1_dp + t175*t353/0.4e1_dp
2487 4643958 : t366 = t365*t179
2488 4643958 : t368 = t366*t80*t184
2489 4643958 : t371 = t192*ndrho
2490 4643958 : t375 = t163*ndrho
2491 4643958 : t379 = t205*ndrho
2492 4643958 : t383 = t215*ndrho
2493 4643958 : t387 = t228*ndrho
2494 : t390 = -t44*t7*t371/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t49*t157*t375 &
2495 : - 0.4e1_dp/0.27e2_dp*t53*t54*t379 - 0.32e2_dp/0.243e3_dp*t62*t209 &
2496 4643958 : *t383 - 0.80e2_dp/0.729e3_dp*t72*t220*t387
2497 4643958 : t392 = t43*t390*t98
2498 4643958 : t393 = t392*t118
2499 : t410 = -t82*t7*t371/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t85*t157*t375 &
2500 : - 0.4e1_dp/0.27e2_dp*t88*t54*t379 - 0.32e2_dp/0.243e3_dp*t91*t209 &
2501 4643958 : *t383 - 0.80e2_dp/0.729e3_dp*t94*t220*t387
2502 4643958 : t413 = t238*t117*R*t410
2503 4643958 : t426 = t366*t125
2504 4643958 : t428 = t81*t237*t410
2505 : t433 = 0.3e1_dp*t274*t275*t366 + 0.3e1_dp*t280*t112*t13*t390 &
2506 : - 0.3e1_dp*t287*t112*t13*t410 + t109*(-t426 - t392 + t428) &
2507 4643958 : *t110*t275
2508 4643958 : t436 = t99*t271*R*t433
2509 : t439 = (0.2e1_dp*t368 + 0.2e1_dp*t393 - 0.2e1_dp*t413 - 0.2e1_dp/0.3e1_dp &
2510 4643958 : *t436)*t121
2511 4643958 : t445 = t390*t98
2512 4643958 : t461 = t436/0.3e1_dp
2513 4643958 : t462 = t426 + t392 - t428 + t368 + t393 - t413 - t461
2514 : t465 = 0.2e1_dp*t439 - t439*t310*t126 - t123*t366*t126 - t124 &
2515 : *t445*t117 + t318*t319*t116*t410 + t318*t182*t270* &
2516 : t433/0.3e1_dp + t439*t99 + t121*t365*t330 + t128*t445 - t128 &
2517 : *t333*t410 + t426 + t392 - t428 + t368 + t393 - t413 - t461 &
2518 4643958 : - 0.4e1_dp*t462*t131
2519 : e_ndrho = e_ndrho + (rho*t465*t138/0.8e1_dp - t134*t462*t138/0.8e1_dp - t348 &
2520 4643958 : *t271*t433/0.24e2_dp)*sx
2521 4643958 : t479 = t8*t30
2522 4643958 : t480 = t479*gamma
2523 : t485 = -0.1000000000e1_dp*t5*t9*gamma + 0.4e1_dp/0.9e1_dp*t357*t480 &
2524 4643958 : - t36*t37*gamma
2525 4643958 : t486 = t485*t179
2526 4643958 : t488 = t486*t80*t184
2527 4643958 : t492 = t28*t57
2528 4643958 : t493 = t492*gamma
2529 4643958 : t496 = t55*t66
2530 4643958 : t497 = t496*gamma
2531 4643958 : t500 = t64*t76
2532 4643958 : t501 = t500*gamma
2533 4643958 : t504 = t74*t227
2534 4643958 : t505 = t504*gamma
2535 : t508 = 0.4e1_dp/0.9e1_dp*t44*t480 + 0.16e2_dp/0.27e2_dp*t49*t493 + &
2536 : 0.16e2_dp/0.27e2_dp*t53*t497 + 0.128e3_dp/0.243e3_dp*t62*t501 + 0.320e3_dp &
2537 4643958 : /0.729e3_dp*t72*t505
2538 4643958 : t510 = t43*t508*t98
2539 4643958 : t511 = t510*t118
2540 : t523 = 0.4e1_dp/0.9e1_dp*t82*t480 + 0.16e2_dp/0.27e2_dp*t85*t493 + &
2541 : 0.16e2_dp/0.27e2_dp*t88*t497 + 0.128e3_dp/0.243e3_dp*t91*t501 + 0.320e3_dp &
2542 4643958 : /0.729e3_dp*t94*t505
2543 4643958 : t526 = t238*t117*R*t523
2544 4643958 : t539 = t486*t125
2545 4643958 : t541 = t81*t237*t523
2546 : t546 = 0.3e1_dp*t274*t275*t486 + 0.3e1_dp*t280*t112*t13*t508 &
2547 : - 0.3e1_dp*t287*t112*t13*t523 + t109*(-t539 - t510 + t541) &
2548 4643958 : *t110*t275
2549 4643958 : t549 = t99*t271*R*t546
2550 : t552 = (0.2e1_dp*t488 + 0.2e1_dp*t511 - 0.2e1_dp*t526 - 0.2e1_dp/0.3e1_dp &
2551 4643958 : *t549)*t121
2552 4643958 : t558 = t508*t98
2553 4643958 : t574 = t549/0.3e1_dp
2554 4643958 : t575 = t539 + t510 - t541 + t488 + t511 - t526 - t574
2555 : t578 = 0.2e1_dp*t552 - t552*t310*t126 - t123*t486*t126 - t124 &
2556 : *t558*t117 + t318*t319*t116*t523 + t318*t182*t270* &
2557 : t546/0.3e1_dp + t552*t99 + t121*t485*t330 + t128*t558 - t128 &
2558 : *t333*t523 + t539 + t510 - t541 + t488 + t511 - t526 - t574 &
2559 4643958 : - 0.4e1_dp*t575*t131
2560 : e_tau = e_tau + (rho*t578*t138/0.8e1_dp - t134*t575*t138/0.8e1_dp - t348 &
2561 4643958 : *t271*t546/0.24e2_dp)*sx
2562 : t597 = 0.2500000000000000e0_dp*t5*t9 - t356*t3*t8*t30/0.9e1_dp &
2563 4643958 : + t36*t37/0.4e1_dp
2564 4643958 : t598 = t597*t179
2565 4643958 : t600 = t598*t80*t184
2566 : t612 = -t44*t479/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t49*t492 - 0.4e1_dp/ &
2567 : 0.27e2_dp*t53*t496 - 0.32e2_dp/0.243e3_dp*t62*t500 - 0.80e2_dp/0.729e3_dp &
2568 4643958 : *t72*t504
2569 4643958 : t614 = t43*t612*t98
2570 4643958 : t615 = t614*t118
2571 : t627 = -t82*t479/0.9e1_dp - 0.4e1_dp/0.27e2_dp*t85*t492 - 0.4e1_dp/ &
2572 : 0.27e2_dp*t88*t496 - 0.32e2_dp/0.243e3_dp*t91*t500 - 0.80e2_dp/0.729e3_dp &
2573 4643958 : *t94*t504
2574 4643958 : t630 = t238*t117*R*t627
2575 4643958 : t643 = t598*t125
2576 4643958 : t645 = t81*t237*t627
2577 : t650 = 0.3e1_dp*t274*t275*t598 + 0.3e1_dp*t280*t112*t13*t612 &
2578 : - 0.3e1_dp*t287*t112*t13*t627 + t109*(-t643 - t614 + t645) &
2579 4643958 : *t110*t275
2580 4643958 : t653 = t99*t271*R*t650
2581 : t656 = (0.2e1_dp*t600 + 0.2e1_dp*t615 - 0.2e1_dp*t630 - 0.2e1_dp/0.3e1_dp &
2582 4643958 : *t653)*t121
2583 4643958 : t662 = t612*t98
2584 4643958 : t678 = t653/0.3e1_dp
2585 4643958 : t679 = t643 + t614 - t645 + t600 + t615 - t630 - t678
2586 : t682 = 0.2e1_dp*t656 - t656*t310*t126 - t123*t598*t126 - t124 &
2587 : *t662*t117 + t318*t319*t116*t627 + t318*t182*t270* &
2588 : t650/0.3e1_dp + t656*t99 + t121*t597*t330 + t128*t662 - t128 &
2589 : *t333*t627 + t643 + t614 - t645 + t600 + t615 - t630 - t678 &
2590 4643958 : - 0.4e1_dp*t679*t131
2591 : e_laplace_rho = e_laplace_rho + (rho*t682*t138/0.8e1_dp - t134*t679*t138/0.8e1_dp - t348 &
2592 4643958 : *t271*t650/0.24e2_dp)*sx
2593 : END IF
2594 :
2595 8505944 : END SUBROUTINE x_br_lsd_y_gt_0_cutoff_R_lte_b
2596 :
2597 : END MODULE xc_xbecke_roussel
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