Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief This functional is a combination of three different exchange hole
10 : !> models. The ingredients are:
11 : !>
12 : !> 1. Becke Roussel exchange hole
13 : !> 2. PBE exchange hole
14 : !> 3. LDA exchange hole
15 : !>
16 : !> The full functionals is given as follows
17 : !>
18 : !> Fx = eps_lr_lda/eps_lr_br
19 : !> Fcorr = alpha/( exp( (Fx-mu)/N ) + 1)
20 : !> rhox = Fcorr * eps_lr_pbe + (1-Fcorr)*eps_lr_br
21 : !> eps = int_{R}^{\infty} rhox*s*ds
22 : !>
23 : !> with alpha, mu and N fitting parameters
24 : !> \par History
25 : !> 01.2009 created [mguidon]
26 : !> \author mguidon
27 : ! **************************************************************************************************
28 :
29 : MODULE xc_xbr_pbe_lda_hole_t_c_lr
30 :
31 : USE input_section_types, ONLY: section_vals_type,&
32 : section_vals_val_get
33 : USE kinds, ONLY: dp
34 : USE mathconstants, ONLY: pi
35 : USE xc_derivative_desc, ONLY: &
36 : deriv_laplace_rho, deriv_laplace_rhoa, deriv_laplace_rhob, deriv_norm_drho, &
37 : deriv_norm_drhoa, deriv_norm_drhob, deriv_rho, deriv_rhoa, deriv_rhob, deriv_tau, &
38 : deriv_tau_a, deriv_tau_b
39 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
40 : xc_dset_get_derivative
41 : USE xc_derivative_types, ONLY: xc_derivative_get,&
42 : xc_derivative_type
43 : USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
44 : USE xc_rho_set_types, ONLY: xc_rho_set_get,&
45 : xc_rho_set_type
46 : USE xc_xbecke_roussel, ONLY: x_br_lsd_y_gt_0,&
47 : x_br_lsd_y_gt_0_cutoff,&
48 : x_br_lsd_y_lte_0,&
49 : x_br_lsd_y_lte_0_cutoff
50 : USE xc_xlda_hole_t_c_lr, ONLY: xlda_hole_t_c_lr_lda_calc_0
51 : USE xc_xpbe_hole_t_c_lr, ONLY: xpbe_hole_t_c_lr_lda_calc_1,&
52 : xpbe_hole_t_c_lr_lda_calc_2
53 : #include "../base/base_uses.f90"
54 :
55 : IMPLICIT NONE
56 : PRIVATE
57 :
58 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
59 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_xbr_pbe_lda_hole_t_c_lr'
60 :
61 : REAL(dp), PARAMETER, PRIVATE :: br_a1 = 1.5255251812009530_dp, &
62 : br_a2 = 0.4576575543602858_dp, &
63 : br_a3 = 0.4292036732051034_dp, &
64 : br_c0 = 0.7566445420735584_dp, &
65 : br_c1 = -2.6363977871370960_dp, &
66 : br_c2 = 5.4745159964232880_dp, &
67 : br_c3 = -12.657308127108290_dp, &
68 : br_c4 = 4.1250584725121360_dp, &
69 : br_c5 = -30.425133957163840_dp, &
70 : br_b0 = 0.4771976183772063_dp, &
71 : br_b1 = -1.7799813494556270_dp, &
72 : br_b2 = 3.8433841862302150_dp, &
73 : br_b3 = -9.5912050880518490_dp, &
74 : br_b4 = 2.1730180285916720_dp, &
75 : br_b5 = -30.425133851603660_dp, &
76 : br_d0 = 0.00004435009886795587_dp, &
77 : br_d1 = 0.58128653604457910_dp, &
78 : br_d2 = 66.742764515940610_dp, &
79 : br_d3 = 434.26780897229770_dp, &
80 : br_d4 = 824.7765766052239000_dp, &
81 : br_d5 = 1657.9652731582120_dp, &
82 : br_e0 = 0.00003347285060926091_dp, &
83 : br_e1 = 0.47917931023971350_dp, &
84 : br_e2 = 62.392268338574240_dp, &
85 : br_e3 = 463.14816427938120_dp, &
86 : br_e4 = 785.2360350104029000_dp, &
87 : br_e5 = 1657.962968223273000000_dp, &
88 : br_BB = 2.085749716493756_dp
89 :
90 : REAL(dp), PARAMETER, PRIVATE :: smax = 8.572844_dp, &
91 : scutoff = 8.3_dp, &
92 : sconst = 18.79622316_dp, &
93 : gcutoff = 0.08_dp
94 :
95 : REAL(dp), PARAMETER, PRIVATE :: alpha = 0.3956891_dp, &
96 : N = -0.0009800242_dp, &
97 : mu = 0.00118684_dp
98 :
99 : PUBLIC :: xbr_pbe_lda_hole_tc_lr_lda_info, &
100 : xbr_pbe_lda_hole_tc_lr_lsd_info, &
101 : xbr_pbe_lda_hole_tc_lr_lda_eval, &
102 : xbr_pbe_lda_hole_tc_lr_lsd_eval
103 : CONTAINS
104 :
105 : ! **************************************************************************************************
106 : !> \brief return various information on the functional
107 : !> \param reference string with the reference of the actual functional
108 : !> \param shortform string with the shortform of the functional name
109 : !> \param needs the components needed by this functional are set to
110 : !> true (does not set the unneeded components to false)
111 : !> \param max_deriv ...
112 : !> \author mguidon (01.2009)
113 : ! **************************************************************************************************
114 205 : SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_info(reference, shortform, needs, max_deriv)
115 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
116 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
117 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
118 :
119 205 : IF (PRESENT(reference)) THEN
120 1 : reference = "{LDA version}"
121 : END IF
122 205 : IF (PRESENT(shortform)) THEN
123 1 : shortform = "{LDA}"
124 : END IF
125 :
126 205 : IF (PRESENT(needs)) THEN
127 204 : needs%rho = .TRUE.
128 204 : needs%norm_drho = .TRUE.
129 204 : needs%tau = .TRUE.
130 204 : needs%laplace_rho = .TRUE.
131 : END IF
132 :
133 205 : IF (PRESENT(max_deriv)) max_deriv = 1
134 :
135 205 : END SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_info
136 :
137 : ! **************************************************************************************************
138 : !> \brief return various information on the functional
139 : !> \param reference string with the reference of the actual functional
140 : !> \param shortform string with the shortform of the functional name
141 : !> \param needs the components needed by this functional are set to
142 : !> true (does not set the unneeded components to false)
143 : !> \param max_deriv ...
144 : !> \author mguidon (01.2009)
145 : ! **************************************************************************************************
146 63 : SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_info(reference, shortform, needs, max_deriv)
147 : CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
148 : TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
149 : INTEGER, INTENT(out), OPTIONAL :: max_deriv
150 :
151 63 : IF (PRESENT(reference)) THEN
152 1 : reference = "{LDA version}"
153 : END IF
154 63 : IF (PRESENT(shortform)) THEN
155 1 : shortform = "{LDA}"
156 : END IF
157 :
158 63 : IF (PRESENT(needs)) THEN
159 62 : needs%rho_spin = .TRUE.
160 62 : needs%norm_drho_spin = .TRUE.
161 62 : needs%tau_spin = .TRUE.
162 62 : needs%laplace_rho_spin = .TRUE.
163 : END IF
164 63 : IF (PRESENT(max_deriv)) max_deriv = 1
165 :
166 63 : END SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_info
167 :
168 : ! **************************************************************************************************
169 : !> \brief Intermediate routine that gets grids, derivatives and some params
170 : !> \param rho_set the density where you want to evaluate the functional
171 : !> \param deriv_set place where to store the functional derivatives (they are
172 : !> added to the derivatives)
173 : !> \param grad_deriv maximum degree of the derivative that should be evaluated
174 : !> \param params parameters for functional
175 : !> \author mguidon (01.2009)
176 : ! **************************************************************************************************
177 1000 : SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_eval(rho_set, deriv_set, grad_deriv, params)
178 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
179 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
180 : INTEGER, INTENT(in) :: grad_deriv
181 : TYPE(section_vals_type), POINTER :: params
182 :
183 : CHARACTER(len=*), PARAMETER :: routineN = 'xbr_pbe_lda_hole_tc_lr_lda_eval'
184 :
185 : INTEGER :: handle, npoints
186 : INTEGER, DIMENSION(2, 3) :: bo
187 : REAL(dp) :: gamma, R, sx
188 : REAL(kind=dp) :: epsilon_rho
189 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
190 200 : POINTER :: dummy, e_0, e_laplace_rho, e_ndrho, &
191 200 : e_rho, e_tau, laplace_rho, norm_drho, &
192 200 : rho, tau
193 : TYPE(xc_derivative_type), POINTER :: deriv
194 :
195 200 : CALL timeset(routineN, handle)
196 :
197 : CALL xc_rho_set_get(rho_set, rho=rho, norm_drho=norm_drho, &
198 : tau=tau, laplace_rho=laplace_rho, local_bounds=bo, &
199 200 : rho_cutoff=epsilon_rho)
200 200 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
201 :
202 200 : dummy => rho
203 :
204 200 : e_0 => dummy
205 200 : e_rho => dummy
206 200 : e_ndrho => dummy
207 200 : e_tau => dummy
208 200 : e_laplace_rho => dummy
209 :
210 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
211 200 : allocate_deriv=.TRUE.)
212 200 : CALL xc_derivative_get(deriv, deriv_data=e_0)
213 200 : IF (grad_deriv >= 1) THEN
214 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
215 102 : allocate_deriv=.TRUE.)
216 102 : CALL xc_derivative_get(deriv, deriv_data=e_rho)
217 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
218 102 : allocate_deriv=.TRUE.)
219 102 : CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
220 : deriv => xc_dset_get_derivative(deriv_set, [deriv_tau], &
221 102 : allocate_deriv=.TRUE.)
222 102 : CALL xc_derivative_get(deriv, deriv_data=e_tau)
223 : deriv => xc_dset_get_derivative(deriv_set, [deriv_laplace_rho], &
224 102 : allocate_deriv=.TRUE.)
225 102 : CALL xc_derivative_get(deriv, deriv_data=e_laplace_rho)
226 : END IF
227 200 : IF (grad_deriv > 1) THEN
228 0 : CPABORT("derivatives bigger than 1 not implemented")
229 : END IF
230 :
231 200 : CALL section_vals_val_get(params, "scale_x", r_val=sx)
232 200 : CALL section_vals_val_get(params, "CUTOFF_RADIUS", r_val=R)
233 200 : CALL section_vals_val_get(params, "GAMMA", r_val=gamma)
234 :
235 200 : IF (R == 0.0_dp) THEN
236 0 : CPABORT("Cutoff_Radius 0.0 not implemented")
237 : END IF
238 :
239 : !$OMP PARALLEL DEFAULT(NONE) &
240 : !$OMP SHARED(rho, norm_drho, laplace_rho, tau, e_0, e_rho) &
241 : !$OMP SHARED(e_ndrho, e_tau, e_laplace_rho, grad_deriv) &
242 : !$OMP SHARED(npoints, epsilon_rho) &
243 200 : !$OMP SHARED(sx, r, gamma)
244 :
245 : CALL xbr_pbe_lda_hole_tc_lr_lda_calc(rho=rho, norm_drho=norm_drho, &
246 : laplace_rho=laplace_rho, tau=tau, e_0=e_0, e_rho=e_rho, e_ndrho=e_ndrho, &
247 : e_tau=e_tau, e_laplace_rho=e_laplace_rho, grad_deriv=grad_deriv, &
248 : npoints=npoints, epsilon_rho=epsilon_rho, sx=sx, R=R, gamma=gamma)
249 :
250 : !$OMP END PARALLEL
251 :
252 200 : CALL timestop(handle)
253 200 : END SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_eval
254 :
255 : ! **************************************************************************************************
256 : !> \brief Low level routine that calls the three involved holes and puts them
257 : !> together
258 : !> \param rho values on the grid
259 : !> \param norm_drho values on the grid
260 : !> \param laplace_rho values on the grid
261 : !> \param tau values on the grid
262 : !> \param e_0 derivatives on the grid
263 : !> \param e_rho derivatives on the grid
264 : !> \param e_ndrho derivatives on the grid
265 : !> \param e_tau derivatives on the grid
266 : !> \param e_laplace_rho derivatives on the grid
267 : !> \param grad_deriv maximum degree of the derivative that should be evaluated
268 : !> \param npoints number of gridpoints
269 : !> \param epsilon_rho cutoffs
270 : !> \param sx parameters for functional
271 : !> \param R parameters for functional
272 : !> \param gamma parameters for functional
273 : !> \author mguidon (01.2009)
274 : ! **************************************************************************************************
275 200 : SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, &
276 200 : e_ndrho, e_tau, e_laplace_rho, grad_deriv, npoints, &
277 : epsilon_rho, sx, R, gamma)
278 :
279 : INTEGER, INTENT(in) :: npoints, grad_deriv
280 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0
281 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(in) :: tau, laplace_rho, norm_drho, rho
282 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, R, gamma
283 :
284 : INTEGER :: ip
285 : REAL(dp) :: dFermi_dlaplace_rho, dFermi_dndrho, dFermi_drho, dFermi_dtau, e_0_br, e_0_lda, &
286 : e_0_pbe, e_laplace_rho_br, e_ndrho_br, e_ndrho_pbe, e_rho_br, e_rho_lda, e_rho_pbe, &
287 : e_tau_br, Fermi, Fx, my_laplace_rho, my_ndrho, my_rho, my_tau, ss, ss2, sscale, t1, t15, &
288 : t16, t2, t3, t4, t5, t6, t7, t8, t9, yval
289 :
290 : !$OMP DO
291 :
292 : DO ip = 1, npoints
293 6400000 : my_rho = 0.5_dp*MAX(rho(ip), 0.0_dp)
294 6400000 : IF (my_rho > epsilon_rho) THEN
295 6400000 : my_ndrho = 0.5_dp*MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp)
296 6400000 : my_tau = 0.5_dp*MAX(EPSILON(0.0_dp)*1.e4_dp, tau(ip))
297 6400000 : my_laplace_rho = 0.5_dp*laplace_rho(ip)
298 :
299 : ! ** We calculate first the Becke-Roussel part, saving everything in local variables
300 6400000 : t1 = pi**(0.1e1_dp/0.3e1_dp)
301 6400000 : t2 = t1**2
302 6400000 : t3 = my_rho**(0.1e1_dp/0.3e1_dp)
303 6400000 : t4 = t3**2
304 6400000 : t5 = t4*my_rho
305 6400000 : t8 = my_ndrho**2
306 6400000 : t9 = 0.1e1_dp/my_rho
307 6400000 : t15 = my_laplace_rho/0.6e1_dp - gamma*(2.0_dp*my_tau - t8*t9/0.4e1_dp)/0.3e1_dp
308 6400000 : t16 = 0.1e1_dp/t15
309 6400000 : yval = 0.2e1_dp/0.3e1_dp*t2*t5*t16
310 :
311 6400000 : e_0_br = 0.0_dp
312 6400000 : e_rho_br = 0.0_dp
313 6400000 : e_ndrho_br = 0.0_dp
314 6400000 : e_tau_br = 0.0_dp
315 6400000 : e_laplace_rho_br = 0.0_dp
316 :
317 6400000 : IF (R == 0.0_dp) THEN
318 0 : IF (yval <= 0.0_dp) THEN
319 : CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
320 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
321 0 : sx, gamma, grad_deriv)
322 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
323 0 : e_0_br = 2.0_dp*e_0_br
324 : ELSE
325 : CALL x_br_lsd_y_gt_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
326 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
327 0 : sx, gamma, grad_deriv)
328 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
329 0 : e_0_br = 2.0_dp*e_0_br
330 : END IF
331 : ELSE
332 6400000 : IF (yval <= 0.0_dp) THEN
333 : CALL x_br_lsd_y_lte_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
334 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
335 143257 : sx, R, gamma, grad_deriv)
336 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
337 143257 : e_0_br = 2.0_dp*e_0_br
338 : ELSE
339 : CALL x_br_lsd_y_gt_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
340 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
341 6256743 : sx, R, gamma, grad_deriv)
342 : ! VERY UGLY HACK e_0 has to multiplied by the factor 2
343 6256743 : e_0_br = 2.0_dp*e_0_br
344 : END IF
345 : END IF
346 :
347 : ! ** Now we calculate the pbe cutoff part
348 : ! ** Attention we need to scale rho, ndrho first
349 6400000 : my_rho = my_rho*2.0_dp
350 6400000 : my_ndrho = my_ndrho*2.0_dp
351 :
352 : ! ** Do some precalculation in order to catch the correct branch afterwards
353 6400000 : sscale = 1.0_dp
354 6400000 : t1 = pi**2
355 6400000 : t2 = t1*my_rho
356 6400000 : t3 = t2**(0.1e1_dp/0.3e1_dp)
357 6400000 : t4 = 0.1e1_dp/t3
358 6400000 : t6 = my_ndrho*t4
359 6400000 : t7 = 0.1e1_dp/my_rho
360 6400000 : t8 = t7*sscale
361 6400000 : ss = 0.3466806371753173524216762e0_dp*t6*t8
362 6400000 : IF (ss > scutoff) THEN
363 3573347 : ss2 = ss*ss
364 3573347 : sscale = (smax*ss2 - sconst)/(ss2*ss)
365 : END IF
366 6400000 : e_0_pbe = 0.0_dp
367 6400000 : e_rho_pbe = 0.0_dp
368 6400000 : e_ndrho_pbe = 0.0_dp
369 6400000 : IF (ss*sscale > gcutoff) THEN
370 : CALL xpbe_hole_t_c_lr_lda_calc_1(e_0_pbe, e_rho_pbe, e_ndrho_pbe, &
371 : my_rho, &
372 6399421 : my_ndrho, sscale, sx, R, grad_deriv)
373 : ELSE
374 : CALL xpbe_hole_t_c_lr_lda_calc_2(e_0_pbe, e_rho_pbe, e_ndrho_pbe, &
375 : my_rho, &
376 579 : my_ndrho, sscale, sx, R, grad_deriv)
377 : END IF
378 :
379 : ! ** Finally we get the LDA part
380 :
381 6400000 : e_0_lda = 0.0_dp
382 6400000 : e_rho_lda = 0.0_dp
383 : CALL xlda_hole_t_c_lr_lda_calc_0(grad_deriv, my_rho, e_0_lda, e_rho_lda, &
384 6400000 : sx, R)
385 :
386 6400000 : Fx = e_0_br/e_0_lda
387 :
388 6400000 : Fermi = alpha/(EXP((Fx - mu)/N) + 1.0_dp)
389 :
390 6400000 : e_0(ip) = e_0(ip) + (Fermi*e_0_pbe + (1.0_dp - Fermi)*e_0_br)*sx
391 :
392 6400000 : IF (grad_deriv >= 1) THEN
393 :
394 3264000 : dFermi_drho = -Fermi**2/alpha/N*(e_rho_br/e_0_lda - e_0_br*e_rho_lda/e_0_lda**2)*EXP((Fx - mu)/N)
395 3264000 : dFermi_dndrho = -Fermi**2/alpha/N*(e_ndrho_br/e_0_lda)*EXP((Fx - mu)/N)
396 3264000 : dFermi_dtau = -Fermi**2/alpha/N*(e_tau_br/e_0_lda)*EXP((Fx - mu)/N)
397 3264000 : dFermi_dlaplace_rho = -Fermi**2/alpha/N*(e_laplace_rho_br/e_0_lda)*EXP((Fx - mu)/N)
398 :
399 : e_rho(ip) = e_rho(ip) + (Fermi*e_rho_pbe + dFermi_drho*e_0_pbe + &
400 3264000 : (1.0_dp - Fermi)*e_rho_br - dFermi_drho*e_0_br)*sx
401 :
402 : e_ndrho(ip) = e_ndrho(ip) + (Fermi*e_ndrho_pbe + dFermi_dndrho*e_0_pbe + &
403 3264000 : (1.0_dp - Fermi)*e_ndrho_br - dFermi_dndrho*e_0_br)*sx
404 :
405 : e_tau(ip) = e_tau(ip) + (dFermi_dtau*e_0_pbe + &
406 3264000 : (1.0_dp - Fermi)*e_tau_br - dFermi_dtau*e_0_br)*sx
407 :
408 : e_laplace_rho(ip) = e_laplace_rho(ip) + (dFermi_dlaplace_rho*e_0_pbe + &
409 3264000 : (1.0_dp - Fermi)*e_laplace_rho_br - dFermi_dlaplace_rho*e_0_br)*sx
410 : END IF
411 :
412 : END IF
413 : END DO
414 :
415 : !$OMP END DO
416 :
417 200 : END SUBROUTINE xbr_pbe_lda_hole_tc_lr_lda_calc
418 :
419 : ! **************************************************************************************************
420 : !> \brief Intermediate routine that gets grids, derivatives and some params
421 : !> \param rho_set the density where you want to evaluate the functional
422 : !> \param deriv_set place where to store the functional derivatives (they are
423 : !> added to the derivatives)
424 : !> \param grad_deriv maximum degree of the derivative that should be evaluated
425 : !> \param params parameters for functional
426 : !> \author mguidon (01.2009)
427 : ! **************************************************************************************************
428 290 : SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_eval(rho_set, deriv_set, grad_deriv, params)
429 : TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
430 : TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
431 : INTEGER, INTENT(in) :: grad_deriv
432 : TYPE(section_vals_type), POINTER :: params
433 :
434 : CHARACTER(len=*), PARAMETER :: routineN = 'xbr_pbe_lda_hole_tc_lr_lsd_eval'
435 :
436 : INTEGER :: handle, npoints
437 : INTEGER, DIMENSION(2, 3) :: bo
438 : REAL(dp) :: gamma, R, sx
439 : REAL(kind=dp) :: epsilon_rho
440 58 : REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: dummy, e_0, e_laplace_rhoa, &
441 58 : e_laplace_rhob, e_ndrhoa, e_ndrhob, e_rhoa, e_rhob, e_tau_a, e_tau_b, laplace_rhoa, &
442 58 : laplace_rhob, norm_drhoa, norm_drhob, rhoa, rhob, tau_a, tau_b
443 : TYPE(xc_derivative_type), POINTER :: deriv
444 :
445 58 : CALL timeset(routineN, handle)
446 :
447 : CALL xc_rho_set_get(rho_set, rhoa=rhoa, rhob=rhob, norm_drhoa=norm_drhoa, &
448 : norm_drhob=norm_drhob, tau_a=tau_a, tau_b=tau_b, laplace_rhoa=laplace_rhoa, &
449 : laplace_rhob=laplace_rhob, local_bounds=bo, &
450 58 : rho_cutoff=epsilon_rho)
451 58 : npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
452 :
453 58 : dummy => rhoa
454 :
455 58 : e_0 => dummy
456 58 : e_rhoa => dummy
457 58 : e_rhob => dummy
458 58 : e_ndrhoa => dummy
459 58 : e_ndrhob => dummy
460 58 : e_tau_a => dummy
461 58 : e_tau_b => dummy
462 58 : e_laplace_rhoa => dummy
463 58 : e_laplace_rhob => dummy
464 :
465 : deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
466 58 : allocate_deriv=.TRUE.)
467 58 : CALL xc_derivative_get(deriv, deriv_data=e_0)
468 58 : IF (grad_deriv >= 1) THEN
469 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhoa], &
470 30 : allocate_deriv=.TRUE.)
471 30 : CALL xc_derivative_get(deriv, deriv_data=e_rhoa)
472 : deriv => xc_dset_get_derivative(deriv_set, [deriv_rhob], &
473 30 : allocate_deriv=.TRUE.)
474 30 : CALL xc_derivative_get(deriv, deriv_data=e_rhob)
475 :
476 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhoa], &
477 30 : allocate_deriv=.TRUE.)
478 30 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa)
479 : deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drhob], &
480 30 : allocate_deriv=.TRUE.)
481 30 : CALL xc_derivative_get(deriv, deriv_data=e_ndrhob)
482 :
483 : deriv => xc_dset_get_derivative(deriv_set, [deriv_tau_a], &
484 30 : allocate_deriv=.TRUE.)
485 30 : CALL xc_derivative_get(deriv, deriv_data=e_tau_a)
486 : deriv => xc_dset_get_derivative(deriv_set, [deriv_tau_b], &
487 30 : allocate_deriv=.TRUE.)
488 30 : CALL xc_derivative_get(deriv, deriv_data=e_tau_b)
489 :
490 : deriv => xc_dset_get_derivative(deriv_set, [deriv_laplace_rhoa], &
491 30 : allocate_deriv=.TRUE.)
492 30 : CALL xc_derivative_get(deriv, deriv_data=e_laplace_rhoa)
493 : deriv => xc_dset_get_derivative(deriv_set, [deriv_laplace_rhob], &
494 30 : allocate_deriv=.TRUE.)
495 30 : CALL xc_derivative_get(deriv, deriv_data=e_laplace_rhob)
496 : END IF
497 58 : IF (grad_deriv > 1) THEN
498 0 : CPABORT("derivatives bigger than 1 not implemented")
499 : END IF
500 :
501 58 : CALL section_vals_val_get(params, "scale_x", r_val=sx)
502 58 : CALL section_vals_val_get(params, "CUTOFF_RADIUS", r_val=R)
503 58 : CALL section_vals_val_get(params, "GAMMA", r_val=gamma)
504 :
505 58 : IF (R == 0.0_dp) THEN
506 0 : CPABORT("Cutoff_Radius 0.0 not implemented")
507 : END IF
508 :
509 : !$OMP PARALLEL DEFAULT(NONE) &
510 : !$OMP SHARED(rhoa, norm_drhoa, laplace_rhoa, tau_a, e_0) &
511 : !$OMP SHARED(e_rhoa, e_ndrhoa, e_tau_a, e_laplace_rhoa) &
512 : !$OMP SHARED(grad_deriv, npoints, epsilon_rho) &
513 : !$OMP SHARED(sx, r, gamma) &
514 : !$OMP SHARED(rhob, norm_drhob, laplace_rhob, tau_b, e_rhob) &
515 58 : !$OMP SHARED(e_ndrhob, e_tau_b, e_laplace_rhob)
516 :
517 : CALL xbr_pbe_lda_hole_tc_lr_lsd_calc(rho=rhoa, norm_drho=norm_drhoa, &
518 : laplace_rho=laplace_rhoa, tau=tau_a, e_0=e_0, e_rho=e_rhoa, e_ndrho=e_ndrhoa, &
519 : e_tau=e_tau_a, e_laplace_rho=e_laplace_rhoa, grad_deriv=grad_deriv, &
520 : npoints=npoints, epsilon_rho=epsilon_rho, &
521 : sx=sx, R=R, gamma=gamma)
522 :
523 : CALL xbr_pbe_lda_hole_tc_lr_lsd_calc(rho=rhob, norm_drho=norm_drhob, &
524 : laplace_rho=laplace_rhob, tau=tau_b, e_0=e_0, e_rho=e_rhob, e_ndrho=e_ndrhob, &
525 : e_tau=e_tau_b, e_laplace_rho=e_laplace_rhob, grad_deriv=grad_deriv, &
526 : npoints=npoints, epsilon_rho=epsilon_rho, &
527 : sx=sx, R=R, gamma=gamma)
528 :
529 : !$OMP END PARALLEL
530 :
531 58 : CALL timestop(handle)
532 58 : END SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_eval
533 : ! **************************************************************************************************
534 : !> \brief Low level routine that calls the three involved holes and puts them
535 : !> together
536 : !> \param rho values on the grid
537 : !> \param norm_drho values on the grid
538 : !> \param laplace_rho values on the grid
539 : !> \param tau values on the grid
540 : !> \param e_0 derivatives on the grid
541 : !> \param e_rho derivatives on the grid
542 : !> \param e_ndrho derivatives on the grid
543 : !> \param e_tau derivatives on the grid
544 : !> \param e_laplace_rho derivatives on the grid
545 : !> \param grad_deriv maximum degree of the derivative that should be evaluated
546 : !> \param npoints number of gridpoints
547 : !> \param epsilon_rho cutoffs
548 : !> \param sx parameters for functional
549 : !> \param R parameters for functional
550 : !> \param gamma parameters for functional
551 : !> \author mguidon (01.2009)
552 : ! **************************************************************************************************
553 116 : SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_calc(rho, norm_drho, laplace_rho, tau, e_0, e_rho, &
554 116 : e_ndrho, e_tau, e_laplace_rho, grad_deriv, npoints, &
555 : epsilon_rho, sx, R, gamma)
556 :
557 : INTEGER, INTENT(in) :: npoints, grad_deriv
558 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: e_laplace_rho, e_tau, e_ndrho, e_rho, e_0
559 : REAL(kind=dp), DIMENSION(1:npoints), INTENT(in) :: tau, laplace_rho, norm_drho, rho
560 : REAL(kind=dp), INTENT(in) :: epsilon_rho, sx, R, gamma
561 :
562 : INTEGER :: ip
563 : REAL(dp) :: dFermi_dlaplace_rho, dFermi_dndrho, dFermi_drho, dFermi_dtau, e_0_br, e_0_lda, &
564 : e_0_pbe, e_laplace_rho_br, e_ndrho_br, e_ndrho_pbe, e_rho_br, e_rho_lda, e_rho_pbe, &
565 : e_tau_br, Fermi, Fx, my_laplace_rho, my_ndrho, my_rho, my_tau, ss, ss2, sscale, t1, t15, &
566 : t16, t2, t3, t4, t5, t6, t7, t8, t9, yval
567 :
568 : !$OMP DO
569 :
570 : DO ip = 1, npoints
571 5285250 : my_rho = MAX(rho(ip), 0.0_dp)
572 5285250 : IF (my_rho > epsilon_rho) THEN
573 5285248 : my_ndrho = MAX(norm_drho(ip), EPSILON(0.0_dp)*1.e4_dp)
574 5285248 : my_tau = 1.0_dp*MAX(EPSILON(0.0_dp)*1.e4_dp, tau(ip))
575 5285248 : my_laplace_rho = 1.0_dp*laplace_rho(ip)
576 :
577 5285248 : t1 = pi**(0.1e1_dp/0.3e1_dp)
578 5285248 : t2 = t1**2
579 5285248 : t3 = my_rho**(0.1e1_dp/0.3e1_dp)
580 5285248 : t4 = t3**2
581 5285248 : t5 = t4*my_rho
582 5285248 : t8 = my_ndrho**2
583 5285248 : t9 = 0.1e1_dp/my_rho
584 5285248 : t15 = my_laplace_rho/0.6e1_dp - gamma*(2.0_dp*my_tau - t8*t9/0.4e1_dp)/0.3e1_dp
585 5285248 : t16 = 0.1e1_dp/t15
586 5285248 : yval = 0.2e1_dp/0.3e1_dp*t2*t5*t16
587 :
588 5285248 : e_0_br = 0.0_dp
589 5285248 : e_rho_br = 0.0_dp
590 5285248 : e_ndrho_br = 0.0_dp
591 5285248 : e_tau_br = 0.0_dp
592 5285248 : e_laplace_rho_br = 0.0_dp
593 :
594 5285248 : IF (R == 0.0_dp) THEN
595 0 : IF (yval <= 0.0_dp) THEN
596 : CALL x_br_lsd_y_lte_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
597 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
598 0 : sx, gamma, grad_deriv)
599 : ELSE
600 : CALL x_br_lsd_y_gt_0(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
601 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
602 0 : sx, gamma, grad_deriv)
603 : END IF
604 : ELSE
605 5285248 : IF (yval <= 0.0_dp) THEN
606 : CALL x_br_lsd_y_lte_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
607 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
608 115013 : sx, R, gamma, grad_deriv)
609 : ELSE
610 : CALL x_br_lsd_y_gt_0_cutoff(my_rho, my_ndrho, my_tau, my_laplace_rho, e_0_br, &
611 : e_rho_br, e_ndrho_br, e_tau_br, e_laplace_rho_br, &
612 5170235 : sx, R, gamma, grad_deriv)
613 : END IF
614 : END IF
615 :
616 : ! ** Now we calculate the pbe cutoff part
617 : ! ** Attention we need to scale rho, ndrho first
618 5285248 : my_rho = my_rho*2.0_dp
619 5285248 : my_ndrho = my_ndrho*2.0_dp
620 :
621 : ! ** Do some precalculation in order to catch the correct branch afterwards
622 5285248 : sscale = 1.0_dp
623 5285248 : t1 = pi**2
624 5285248 : t2 = t1*my_rho
625 5285248 : t3 = t2**(0.1e1_dp/0.3e1_dp)
626 5285248 : t4 = 0.1e1_dp/t3
627 5285248 : t6 = my_ndrho*t4
628 5285248 : t7 = 0.1e1_dp/my_rho
629 5285248 : t8 = t7*sscale
630 5285248 : ss = 0.3466806371753173524216762e0_dp*t6*t8
631 5285248 : IF (ss > scutoff) THEN
632 1684625 : ss2 = ss*ss
633 1684625 : sscale = (smax*ss2 - sconst)/(ss2*ss)
634 : END IF
635 5285248 : e_0_pbe = 0.0_dp
636 5285248 : e_rho_pbe = 0.0_dp
637 5285248 : e_ndrho_pbe = 0.0_dp
638 5285248 : IF (ss*sscale > gcutoff) THEN
639 : CALL xpbe_hole_t_c_lr_lda_calc_1(e_0_pbe, e_rho_pbe, e_ndrho_pbe, &
640 : my_rho, &
641 5285085 : my_ndrho, sscale, sx, R, grad_deriv)
642 : ELSE
643 : CALL xpbe_hole_t_c_lr_lda_calc_2(e_0_pbe, e_rho_pbe, e_ndrho_pbe, &
644 : my_rho, &
645 163 : my_ndrho, sscale, sx, R, grad_deriv)
646 : END IF
647 :
648 5285248 : e_0_pbe = 0.5_dp*e_0_pbe
649 :
650 : ! ** Finally we get the LDA part
651 :
652 5285248 : e_0_lda = 0.0_dp
653 5285248 : e_rho_lda = 0.0_dp
654 : CALL xlda_hole_t_c_lr_lda_calc_0(grad_deriv, my_rho, e_0_lda, e_rho_lda, &
655 5285248 : sx, R)
656 5285248 : e_0_lda = 0.5_dp*e_0_lda
657 :
658 5285248 : Fx = e_0_br/e_0_lda
659 :
660 5285248 : Fermi = alpha/(EXP((Fx - mu)/N) + 1.0_dp)
661 :
662 5285248 : e_0(ip) = e_0(ip) + (Fermi*e_0_pbe + (1.0_dp - Fermi)*e_0_br)*sx
663 :
664 5285248 : IF (grad_deriv >= 1) THEN
665 :
666 2733750 : dFermi_drho = -Fermi**2/alpha/N*(e_rho_br/e_0_lda - e_0_br*e_rho_lda/e_0_lda**2)*EXP((Fx - mu)/N)
667 2733750 : dFermi_dndrho = -Fermi**2/alpha/N*(e_ndrho_br/e_0_lda)*EXP((Fx - mu)/N)
668 2733750 : dFermi_dtau = -Fermi**2/alpha/N*(e_tau_br/e_0_lda)*EXP((Fx - mu)/N)
669 2733750 : dFermi_dlaplace_rho = -Fermi**2/alpha/N*(e_laplace_rho_br/e_0_lda)*EXP((Fx - mu)/N)
670 :
671 : e_rho(ip) = e_rho(ip) + (Fermi*e_rho_pbe + dFermi_drho*e_0_pbe + &
672 2733750 : (1.0_dp - Fermi)*e_rho_br - dFermi_drho*e_0_br)*sx
673 :
674 : e_ndrho(ip) = e_ndrho(ip) + (Fermi*e_ndrho_pbe + dFermi_dndrho*e_0_pbe + &
675 2733750 : (1.0_dp - Fermi)*e_ndrho_br - dFermi_dndrho*e_0_br)*sx
676 :
677 : e_tau(ip) = e_tau(ip) + (dFermi_dtau*e_0_pbe + &
678 2733750 : (1.0_dp - Fermi)*e_tau_br - dFermi_dtau*e_0_br)*sx
679 :
680 : e_laplace_rho(ip) = e_laplace_rho(ip) + (dFermi_dlaplace_rho*e_0_pbe + &
681 2733750 : (1.0_dp - Fermi)*e_laplace_rho_br - dFermi_dlaplace_rho*e_0_br)*sx
682 : END IF
683 :
684 : END IF
685 : END DO
686 :
687 : !$OMP END DO
688 :
689 116 : END SUBROUTINE xbr_pbe_lda_hole_tc_lr_lsd_calc
690 :
691 : END MODULE xc_xbr_pbe_lda_hole_t_c_lr
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