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xc_perdew86.F
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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 Calculate the Perdew Correlation from 1986
10!> \par History
11!> JGH (26.02.2003) : OpenMP enabled
12!> fawzi (04.2004) : adapted to the new xc interface
13!> \author JGH (03.03.2002)
14! **************************************************************************************************
15MODULE xc_perdew86
16
17 USE input_section_types, ONLY: section_vals_type
18 USE kinds, ONLY: dp
19 USE xc_derivative_desc, ONLY: deriv_norm_drho,&
20 deriv_rho
21 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
22 xc_dset_get_derivative
23 USE xc_derivative_types, ONLY: xc_derivative_get,&
24 xc_derivative_type
25 USE xc_functionals_utilities, ONLY: calc_rs_pw,&
26 set_util
27 USE xc_input_constants, ONLY: pz_orig
28 USE xc_perdew_zunger, ONLY: pz_lda_eval
29 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
30 USE xc_rho_set_types, ONLY: xc_rho_set_get,&
31 xc_rho_set_type
32#include "../base/base_uses.f90"
33
34 IMPLICIT NONE
35
36 PRIVATE
37
38! *** Global parameters ***
39 REAL(KIND=dp), PARAMETER :: f13 = 1.0_dp/3.0_dp, &
40 f23 = 2.0_dp*f13, &
41 f43 = 4.0_dp*f13, &
42 f53 = 5.0_dp*f13, &
43 f76 = 7.0_dp/6.0_dp, &
44 frs = 1.6119919540164696407_dp, &
45 fpe = 0.19199566167376364_dp
46
47 PUBLIC :: p86_lda_info, p86_lda_eval
48
49 REAL(KIND=dp) :: eps_rho
50 LOGICAL :: debug_flag
51
52 REAL(KIND=dp), PARAMETER :: a = 0.023266_dp, &
53 b = 7.389e-6_dp, &
54 c = 8.723_dp, &
55 d = 0.472_dp, &
56 pc1 = 0.001667_dp, &
57 pc2 = 0.002568_dp, &
58 pci = pc1 + pc2
59 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_perdew86'
60
61CONTAINS
62
63! **************************************************************************************************
64!> \brief ...
65!> \param cutoff ...
66!> \param debug ...
67! **************************************************************************************************
68 SUBROUTINE p86_init(cutoff, debug)
69
70 REAL(KIND=dp), INTENT(IN) :: cutoff
71 LOGICAL, INTENT(IN), OPTIONAL :: debug
72
73 eps_rho = cutoff
74 CALL set_util(cutoff)
75
76 IF (PRESENT(debug)) THEN
77 debug_flag = debug
78 ELSE
79 debug_flag = .false.
80 END IF
81
82 END SUBROUTINE p86_init
83
84! **************************************************************************************************
85!> \brief ...
86!> \param reference ...
87!> \param shortform ...
88!> \param needs ...
89!> \param max_deriv ...
90! **************************************************************************************************
91 SUBROUTINE p86_lda_info(reference, shortform, needs, max_deriv)
92 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
93 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
94 INTEGER, INTENT(out), OPTIONAL :: max_deriv
95
96 IF (PRESENT(reference)) THEN
97 reference = "J. P. Perdew, Phys. Rev. B, 33, 8822 (1986) {LDA version}"
98 END IF
99 IF (PRESENT(shortform)) THEN
100 shortform = "Perdew 1986 correlation energy functional {LDA}"
101 END IF
102 IF (PRESENT(needs)) THEN
103 needs%rho = .true.
104 needs%norm_drho = .true.
105 END IF
106 IF (PRESENT(max_deriv)) max_deriv = 3
107
108 END SUBROUTINE p86_lda_info
109
110! **************************************************************************************************
111!> \brief ...
112!> \param rho_set ...
113!> \param deriv_set ...
114!> \param order ...
115!> \param p86_params ...
116! **************************************************************************************************
117 SUBROUTINE p86_lda_eval(rho_set, deriv_set, order, p86_params)
118
119 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
120 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
121 INTEGER, INTENT(IN) :: order
122 TYPE(section_vals_type), POINTER :: p86_params
123
124 CHARACTER(len=*), PARAMETER :: routinen = 'p86_lda_eval'
125
126 INTEGER :: handle, m, npoints
127 INTEGER, DIMENSION(2, 3) :: bo
128 REAL(kind=dp) :: drho_cutoff, rho_cutoff
129 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: rs
130 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: e_0, e_ndrho, e_ndrho_ndrho, &
131 e_ndrho_ndrho_ndrho, e_rho, e_rho_ndrho, e_rho_ndrho_ndrho, e_rho_rho, e_rho_rho_ndrho, &
132 e_rho_rho_rho, grho, rho
133 TYPE(xc_derivative_type), POINTER :: deriv
134
135 CALL timeset(routinen, handle)
136 NULLIFY (rho, e_0, e_rho, e_ndrho, &
137 e_rho_rho, e_rho_ndrho, e_ndrho_ndrho, &
138 e_rho_rho_rho, e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho)
139
140 ! calculate the perdew_zunger correlation
141 CALL pz_lda_eval(pz_orig, rho_set, deriv_set, order, p86_params)
142
143 CALL xc_rho_set_get(rho_set, rho=rho, &
144 norm_drho=grho, local_bounds=bo, rho_cutoff=rho_cutoff, &
145 drho_cutoff=drho_cutoff)
146 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
147 CALL p86_init(rho_cutoff)
148 m = abs(order)
149
150 ALLOCATE (rs(npoints))
151
152 CALL calc_rs_pw(rho, rs, npoints)
153 IF (order >= 0) THEN
154 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
155 allocate_deriv=.true.)
156 CALL xc_derivative_get(deriv, deriv_data=e_0)
157
158 CALL p86_u_0(rho, rs, grho, e_0, npoints)
159 END IF
160 IF (order >= 1 .OR. order == -1) THEN
161 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
162 allocate_deriv=.true.)
163 CALL xc_derivative_get(deriv, deriv_data=e_rho)
164 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
165 allocate_deriv=.true.)
166 CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
167
168 CALL p86_u_1(rho, grho, rs, e_rho, &
169 e_ndrho, npoints)
170 END IF
171 IF (order >= 2 .OR. order == -2) THEN
172 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
173 allocate_deriv=.true.)
174 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
175 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_norm_drho], &
176 allocate_deriv=.true.)
177 CALL xc_derivative_get(deriv, deriv_data=e_rho_ndrho)
178 deriv => xc_dset_get_derivative(deriv_set, &
179 [deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
180 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho)
181
182 CALL p86_u_2(rho, grho, rs, e_rho_rho, &
183 e_rho_ndrho, e_ndrho_ndrho, npoints)
184 END IF
185 IF (order >= 3 .OR. order == -3) THEN
186 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
187 allocate_deriv=.true.)
188 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
189 deriv => xc_dset_get_derivative(deriv_set, &
190 [deriv_rho, deriv_rho, deriv_norm_drho], allocate_deriv=.true.)
191 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_ndrho)
192 deriv => xc_dset_get_derivative(deriv_set, &
193 [deriv_rho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
194 CALL xc_derivative_get(deriv, deriv_data=e_rho_ndrho_ndrho)
195 deriv => xc_dset_get_derivative(deriv_set, &
196 [deriv_norm_drho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
197 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho)
198
199 CALL p86_u_3(rho, grho, rs, e_rho_rho_rho, &
200 e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho, &
201 npoints)
202 END IF
203 IF (order > 3 .OR. order < -3) THEN
204 cpabort("derivatives bigger than 3 not implemented")
205 END IF
206 DEALLOCATE (rs)
207 CALL timestop(handle)
208
209 END SUBROUTINE p86_lda_eval
210
211! **************************************************************************************************
212!> \brief ...
213!> \param rho ...
214!> \param rs ...
215!> \param grho ...
216!> \param e_0 ...
217!> \param npoints ...
218! **************************************************************************************************
219 SUBROUTINE p86_u_0(rho, rs, grho, e_0, npoints)
220
221 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, rs, grho
222 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_0
223 INTEGER, INTENT(in) :: npoints
224
225 INTEGER :: ip
226 REAL(kind=dp) :: cr, ep, g, or, phi, r, x
227
228!$OMP PARALLEL DO PRIVATE(ip,g,r,x,or,cr,phi,ep) DEFAULT(NONE)&
229!$OMP SHARED(npoints,rho,eps_rho,grho,rs,e_0)
230 DO ip = 1, npoints
231
232 IF (rho(ip) > eps_rho) THEN
233 g = grho(ip)
234 r = rs(ip)
235 x = r*frs
236 or = 1.0_dp/rho(ip)
237 cr = pc1 + (pc2 + a*r + b*r*r)/(1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r)
238 phi = fpe*pci/cr*g*sqrt(x)*or
239 ep = exp(-phi)
240 e_0(ip) = e_0(ip) + x*or*g*g*cr*ep
241 END IF
242
243 END DO
244
245 END SUBROUTINE p86_u_0
246
247! **************************************************************************************************
248!> \brief ...
249!> \param rho ...
250!> \param grho ...
251!> \param rs ...
252!> \param e_rho ...
253!> \param e_ndrho ...
254!> \param npoints ...
255! **************************************************************************************************
256 SUBROUTINE p86_u_1(rho, grho, rs, e_rho, e_ndrho, npoints)
257
258 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, grho, rs
259 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho
260 INTEGER, INTENT(in) :: npoints
261
262 INTEGER :: ip
263 REAL(kind=dp) :: cr, dcr, dphig, dphir, dpv, dq, ep, ff, &
264 g, or, p, phi, q, r, x
265
266!$OMP PARALLEL DO PRIVATE(ip,g,r,x,or,p,dpv,q,dq,cr,dcr,dphig,phi,dphir,ep,ff) DEFAULT(NONE)&
267!$OMP SHARED(npoints,rho,eps_rho,grho,rs,e_rho,e_ndrho)
268 DO ip = 1, npoints
269
270 IF (rho(ip) > eps_rho) THEN
271 g = grho(ip)
272 r = rs(ip)
273 x = r*frs
274 or = 1.0_dp/rho(ip)
275 p = pc2 + a*r + b*r*r
276 dpv = a + 2.0_dp*b*r
277 q = 1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r
278 dq = c + 2.0_dp*d*r + 3.e4_dp*b*r*r
279 cr = pc1 + p/q
280 dcr = (dpv*q - p*dq)/(q*q)*(-f13*r*or)
281 dphig = fpe*pci/cr*sqrt(x)*or
282 phi = dphig*g
283 dphir = -phi*(dcr/cr + f76*or)
284 ep = exp(-phi)
285 ff = x*or*g*ep
286 e_rho(ip) = e_rho(ip) + ff*g*dcr - ff*g*cr*dphir - ff*g*cr*f43*or
287 e_ndrho(ip) = e_ndrho(ip) + ff*cr*(2.0_dp - g*dphig)
288 END IF
289
290 END DO
291
292 END SUBROUTINE p86_u_1
293
294! **************************************************************************************************
295!> \brief ...
296!> \param rho ...
297!> \param grho ...
298!> \param rs ...
299!> \param e_rho_rho ...
300!> \param e_rho_ndrho ...
301!> \param e_ndrho_ndrho ...
302!> \param npoints ...
303! **************************************************************************************************
304 SUBROUTINE p86_u_2(rho, grho, rs, e_rho_rho, e_rho_ndrho, e_ndrho_ndrho, &
305 npoints)
306
307 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, grho, rs
308 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_rho_rho, e_rho_ndrho, e_ndrho_ndrho
309 INTEGER, INTENT(in) :: npoints
310
311 INTEGER :: ip
312 REAL(kind=dp) :: cr, d2cr, d2p, d2phir, d2q, dcr, dphig, &
313 dphigr, dphir, dpv, dq, ep, g, or, p, &
314 phi, q, r, x
315
316!$OMP PARALLEL DO PRIVATE(ip,x,r,cr,phi,ep,g,or,p,q,dpv,dq,dphir,dcr) &
317!$OMP PRIVATE(dphig,dphigr,d2phir,d2cr,d2p,d2q) DEFAULT(NONE) &
318!$OMP SHARED(npoints,rho,eps_rho,grho,rs,e_rho_rho,e_rho_ndrho,e_ndrho_ndrho)
319 DO ip = 1, npoints
320
321 IF (rho(ip) > eps_rho) THEN
322 g = grho(ip)
323 r = rs(ip)
324 x = r*frs
325 or = 1.0_dp/rho(ip)
326 p = pc2 + a*r + b*r*r
327 dpv = a + 2.0_dp*b*r
328 d2p = 2.0_dp*b
329 q = 1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r
330 dq = c + 2.0_dp*d*r + 3.e4_dp*b*r*r
331 d2q = 2.0_dp*d + 6.e4_dp*b*r
332 cr = pc1 + p/q
333 dcr = (dpv*q - p*dq)/(q*q)*(-f13*r*or)
334 d2cr = (d2p*q*q - p*q*d2q - 2*dpv*dq*q + 2*p*dq*dq)/(q*q*q)*(f13*r*or)**2 + &
335 (dpv*q - p*dq)/(q*q)*f13*f43*r*or*or
336 dphig = fpe*pci/cr*sqrt(x)*or
337 phi = dphig*g
338 dphir = -phi*(dcr/cr + f76*or)
339 d2phir = -dphir*(dcr/cr + f76*or) - &
340 phi*((d2cr*cr - dcr*dcr)/(cr*cr) - f76*or*or)
341 dphigr = -dphig*(dcr/cr + f76*or)
342 ep = exp(-phi)
343 e_rho_rho(ip) = e_rho_rho(ip) + x*or*ep*g*g* &
344 (-f43*or*dcr + d2cr - dcr*dphir + &
345 f43*or*cr*dphir - dcr*dphir - cr*d2phir + cr*dphir*dphir + &
346 f43*or*(7.*f13*or*cr - dcr + cr*dphir))
347 e_rho_ndrho(ip) = e_rho_ndrho(ip) + x*or*ep*g* &
348 (-2*f43*cr*or + 2*dcr - 2*cr*dphir + f43*or*g*cr*dphig - &
349 g*dcr*dphig + g*cr*dphir*dphig - g*cr*dphigr)
350 e_ndrho_ndrho(ip) = e_ndrho_ndrho(ip) + x*or*ep*cr* &
351 (2.0_dp - 4.0_dp*g*dphig + g*g*dphig*dphig)
352 END IF
353
354 END DO
355
356 END SUBROUTINE p86_u_2
357
358! **************************************************************************************************
359!> \brief ...
360!> \param rho ...
361!> \param grho ...
362!> \param rs ...
363!> \param e_rho_rho_rho ...
364!> \param e_rho_rho_ndrho ...
365!> \param e_rho_ndrho_ndrho ...
366!> \param e_ndrho_ndrho_ndrho ...
367!> \param npoints ...
368! **************************************************************************************************
369 SUBROUTINE p86_u_3(rho, grho, rs, e_rho_rho_rho, &
370 e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho, &
371 npoints)
372
373 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, grho, rs
374 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_rho_rho_rho, e_rho_rho_ndrho, &
375 e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho
376 INTEGER, INTENT(in) :: npoints
377
378 INTEGER :: ip
379 REAL(kind=dp) :: cr, d2cr, d2p, d2phir, d2phirg, d2pq, d2q, d2z, d3cr, d3phir, d3pq, d3q, &
380 d3z, dcr, dphig, dphigr, dphir, dpq, dpv, dq, dz, ep, g, or, oz, p, phi, pq, q, r, x
381
382!$OMP PARALLEL DO PRIVATE(ip,x, r, cr, phi, ep, g, or, p, q, dpv, dq, dphir, dcr, dphig) &
383!$OMP PRIVATE(dphigr, d2phir, d3phir, d2cr, d3cr, d2p, d2q, d2phirg, d3q) &
384!$OMP PRIVATE(pq, dpq, d2pq, d3pq, oz, dz, d2z, d3z) DEFAULT(NONE) &
385!$OMP SHARED(npoints,rho,eps_rho,grho,e_rho_rho_rho,e_rho_rho_ndrho,e_rho_ndrho_ndrho,e_ndrho_ndrho_ndrho)
386 DO ip = 1, npoints
387
388 IF (rho(ip) > eps_rho) THEN
389 g = grho(ip)
390 r = rs(ip)
391 x = r*frs
392 or = 1.0_dp/rho(ip)
393 p = pc2 + a*r + b*r*r
394 dpv = a + 2.0_dp*b*r
395 d2p = 2.0_dp*b
396 q = 1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r
397 dq = c + 2.0_dp*d*r + 3.e4_dp*b*r*r
398 d2q = 2.0_dp*d + 6.e4*b*r
399 d3q = 6.e4*b
400 pq = p/q
401 dpq = (dpv*q - p*dq)/(q*q)
402 d2pq = (d2p*q*q - 2*dpv*dq*q + 2*p*dq*dq - p*d2q*q)/(q*q*q)
403 d3pq = -(3*d2p*dq*q*q - 6*dpv*dq*dq*q + 3*dpv*d2q*q*q + 6*p*dq*dq*dq - 6*p*dq*d2q*q &
404 + p*d3q*q*q)/(q*q*q*q)
405 cr = pc1 + pq
406 dcr = dpq*(-f13*r*or)
407 d2cr = d2pq*f13*f13*r*r*or*or + dpq*f13*f43*r*or*or
408 d3cr = d3pq*(-f13*r*or)**3 + 3*d2pq*(-f13*f13*f43*r*r*or*or*or) + &
409 dpq*(-f13*f43*f13*7*r*or*or*or)
410 oz = sqrt(x)*or/cr
411 dz = dcr/cr + f76*or
412 d2z = d2cr/cr + 2*f76*dcr/cr*or + f76/6.*or*or
413 d3z = d3cr/cr + 3*f76*d2cr/cr*or + 3*f76/6.*dcr/cr*or*or - 5*f76/36.*or*or*or
414 dphig = fpe*pci*oz
415 phi = dphig*g
416 dphir = -phi*dz
417 dphigr = -dphig*dz
418 d2phir = -phi*(d2z - 2*dz*dz)
419 d3phir = -phi*(d3z - 6*d2z*dz + 6*dz*dz*dz)
420 d2phirg = -dphigr*dz - &
421 dphig*((d2cr*cr - dcr*dcr)/(cr*cr) - f76*or*or)
422 ep = exp(-phi)
423 e_rho_rho_rho(ip) = e_rho_rho_rho(ip) &
424 + g*g*x*or*ep*(-280./27.*or*or*or*cr + 3*28./9.*or*or*dcr + &
425 3*28./9.*or*or*cr*(-dphir) - 4*or*d2cr - 8*or*dcr*(-dphir) - &
426 4*or*cr*(-d2phir + dphir*dphir) + d3cr + 3*d2cr*(-dphir) + &
427 3*dcr*(-d2phir + dphir*dphir) + cr*(-d3phir + 3*dphir*d2phir - &
428 dphir**3))
429 e_rho_rho_ndrho(ip) = e_rho_rho_ndrho(ip) &
430 + 2.*x*or*ep*g*(-f43*or*dcr + d2cr - dcr*dphir + &
431 f43*or*cr*dphir - dcr*dphir - cr*d2phir + cr*dphir*dphir + &
432 f43*or*(7.*f13*or*cr - dcr + cr*dphir)) - &
433 dphig*x*or*ep*g*g*(-f43*or*dcr + d2cr - dcr*dphir + &
434 f43*or*cr*dphir - dcr*dphir - cr*d2phir + cr*dphir*dphir + &
435 f43*or*(7.*f13*or*cr - dcr + cr*dphir)) + &
436 x*or*ep*g*g*(-dcr*dphigr + f43*or*cr*dphigr - dcr*dphigr - cr*d2phirg + &
437 2.*cr*dphigr*dphir + f43*or*cr*dphigr)
438 e_rho_ndrho_ndrho(ip) = e_rho_ndrho_ndrho(ip) &
439 + x*or*ep*(-2*f43*cr*or + 2*dcr - 2*cr*dphir + f43*or*g*cr*dphig - &
440 g*dcr*dphig + g*cr*dphir*dphig - g*cr*dphigr) + &
441 x*or*ep*g*(-2*cr*dphigr + f43*or*cr*dphig - &
442 dcr*dphig + cr*dphir*dphig + g*cr*dphigr*dphig - cr*dphigr) - &
443 x*or*ep*g*dphig*(-2*f43*cr*or + 2*dcr - 2*cr*dphir + f43*or*g*cr*dphig - &
444 g*dcr*dphig + g*cr*dphir*dphig - g*cr*dphigr)
445 e_ndrho_ndrho_ndrho(ip) = e_ndrho_ndrho_ndrho(ip) &
446 + x*or*ep*cr*dphig*(-6.0_dp + 6.0_dp*g*dphig - g*g*dphig*dphig)
447 END IF
448
449 END DO
450
451 END SUBROUTINE p86_u_3
452
453END MODULE xc_perdew86
454
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
xc_derivative_desc
Module with functions to handle derivative descriptors. derivative description are strings have the f...
Definition xc_derivative_desc.F:26
xc_derivative_desc::deriv_norm_drho
integer, parameter, public deriv_norm_drho
Definition xc_derivative_desc.F:35
xc_derivative_desc::deriv_rho
integer, parameter, public deriv_rho
Definition xc_derivative_desc.F:35
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_get_derivative
type(xc_derivative_type) function, pointer, public xc_dset_get_derivative(derivative_set, description, allocate_deriv)
returns the requested xc_derivative
Definition xc_derivative_set_types.F:65
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
Definition xc_derivative_types.F:12
xc_derivative_types::xc_derivative_get
subroutine, public xc_derivative_get(deriv, split_desc, order, deriv_data, accept_null_data)
returns various information on the given derivative
Definition xc_derivative_types.F:103
xc_functionals_utilities
Utility routines for the functional calculations.
Definition xc_functionals_utilities.F:15
xc_functionals_utilities::calc_rs_pw
subroutine, public calc_rs_pw(rho, rs, n)
...
Definition xc_functionals_utilities.F:117
xc_functionals_utilities::set_util
subroutine, public set_util(cutoff)
...
Definition xc_functionals_utilities.F:54
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::pz_orig
integer, parameter, public pz_orig
Definition xc_input_constants.F:84
xc_perdew86
Calculate the Perdew Correlation from 1986.
Definition xc_perdew86.F:15
xc_perdew86::p86_lda_info
subroutine, public p86_lda_info(reference, shortform, needs, max_deriv)
...
Definition xc_perdew86.F:92
xc_perdew86::p86_lda_eval
subroutine, public p86_lda_eval(rho_set, deriv_set, order, p86_params)
...
Definition xc_perdew86.F:118
xc_perdew_zunger
Calculate the Perdew-Zunger correlation potential and energy density and ist derivatives with respect...
Definition xc_perdew_zunger.F:17
xc_perdew_zunger::pz_lda_eval
subroutine, public pz_lda_eval(method, rho_set, deriv_set, order, pz_params)
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd orde...
Definition xc_perdew_zunger.F:137
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_get
subroutine, public xc_rho_set_get(rho_set, can_return_null, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, drho_cutoff, tau_cutoff, tau, tau_a, tau_b, local_bounds)
returns the various attributes of rho_set
Definition xc_rho_set_types.F:281
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:48
xc_derivative_types::xc_derivative_type
represent a derivative of a functional
Definition xc_derivative_types.F:32
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78