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xc_perdew86.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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
40 REAL(KIND=dp), PARAMETER :: pi = 3.14159265358979323846264338_dp
41 REAL(KIND=dp), PARAMETER :: f13 = 1.0_dp/3.0_dp, &
42 f23 = 2.0_dp*f13, &
43 f43 = 4.0_dp*f13, &
44 f53 = 5.0_dp*f13, &
45 f76 = 7.0_dp/6.0_dp, &
46 frs = 1.6119919540164696407_dp, &
47 fpe = 0.19199566167376364_dp
48
49 PUBLIC :: p86_lda_info, p86_lda_eval
50
51 REAL(KIND=dp) :: eps_rho
52 LOGICAL :: debug_flag
53
54 REAL(KIND=dp), PARAMETER :: a = 0.023266_dp, &
55 b = 7.389e-6_dp, &
56 c = 8.723_dp, &
57 d = 0.472_dp, &
58 pc1 = 0.001667_dp, &
59 pc2 = 0.002568_dp, &
60 pci = pc1 + pc2
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_perdew86'
62
63CONTAINS
64
65! **************************************************************************************************
66!> \brief ...
67!> \param cutoff ...
68!> \param debug ...
69! **************************************************************************************************
70 SUBROUTINE p86_init(cutoff, debug)
71
72 REAL(KIND=dp), INTENT(IN) :: cutoff
73 LOGICAL, INTENT(IN), OPTIONAL :: debug
74
75 eps_rho = cutoff
76 CALL set_util(cutoff)
77
78 IF (PRESENT(debug)) THEN
79 debug_flag = debug
80 ELSE
81 debug_flag = .false.
82 END IF
83
84 END SUBROUTINE p86_init
85
86! **************************************************************************************************
87!> \brief ...
88!> \param reference ...
89!> \param shortform ...
90!> \param needs ...
91!> \param max_deriv ...
92! **************************************************************************************************
93 SUBROUTINE p86_lda_info(reference, shortform, needs, max_deriv)
94 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
95 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
96 INTEGER, INTENT(out), OPTIONAL :: max_deriv
97
98 IF (PRESENT(reference)) THEN
99 reference = "J. P. Perdew, Phys. Rev. B, 33, 8822 (1986) {LDA version}"
100 END IF
101 IF (PRESENT(shortform)) THEN
102 shortform = "Perdew 1986 correlation energy functional {LDA}"
103 END IF
104 IF (PRESENT(needs)) THEN
105 needs%rho = .true.
106 needs%norm_drho = .true.
107 END IF
108 IF (PRESENT(max_deriv)) max_deriv = 3
109
110 END SUBROUTINE p86_lda_info
111
112! **************************************************************************************************
113!> \brief ...
114!> \param rho_set ...
115!> \param deriv_set ...
116!> \param order ...
117!> \param p86_params ...
118! **************************************************************************************************
119 SUBROUTINE p86_lda_eval(rho_set, deriv_set, order, p86_params)
120
121 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
122 TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
123 INTEGER, INTENT(IN) :: order
124 TYPE(section_vals_type), POINTER :: p86_params
125
126 CHARACTER(len=*), PARAMETER :: routinen = 'p86_lda_eval'
127
128 INTEGER :: handle, m, npoints
129 INTEGER, DIMENSION(2, 3) :: bo
130 REAL(kind=dp) :: drho_cutoff, rho_cutoff
131 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: rs
132 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: e_0, e_ndrho, e_ndrho_ndrho, &
133 e_ndrho_ndrho_ndrho, e_rho, e_rho_ndrho, e_rho_ndrho_ndrho, e_rho_rho, e_rho_rho_ndrho, &
134 e_rho_rho_rho, grho, rho
135 TYPE(xc_derivative_type), POINTER :: deriv
136
137 CALL timeset(routinen, handle)
138 NULLIFY (rho, e_0, e_rho, e_ndrho, &
139 e_rho_rho, e_rho_ndrho, e_ndrho_ndrho, &
140 e_rho_rho_rho, e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho)
141
142 ! calculate the perdew_zunger correlation
143 CALL pz_lda_eval(pz_orig, rho_set, deriv_set, order, p86_params)
144
145 CALL xc_rho_set_get(rho_set, rho=rho, &
146 norm_drho=grho, local_bounds=bo, rho_cutoff=rho_cutoff, &
147 drho_cutoff=drho_cutoff)
148 npoints = (bo(2, 1) - bo(1, 1) + 1)*(bo(2, 2) - bo(1, 2) + 1)*(bo(2, 3) - bo(1, 3) + 1)
149 CALL p86_init(rho_cutoff)
150 m = abs(order)
151
152 ALLOCATE (rs(npoints))
153
154 CALL calc_rs_pw(rho, rs, npoints)
155 IF (order >= 0) THEN
156 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::], &
157 allocate_deriv=.true.)
158 CALL xc_derivative_get(deriv, deriv_data=e_0)
159
160 CALL p86_u_0(rho, rs, grho, e_0, npoints)
161 END IF
162 IF (order >= 1 .OR. order == -1) THEN
163 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho], &
164 allocate_deriv=.true.)
165 CALL xc_derivative_get(deriv, deriv_data=e_rho)
166 deriv => xc_dset_get_derivative(deriv_set, [deriv_norm_drho], &
167 allocate_deriv=.true.)
168 CALL xc_derivative_get(deriv, deriv_data=e_ndrho)
169
170 CALL p86_u_1(rho, grho, rs, e_rho, &
171 e_ndrho, npoints)
172 END IF
173 IF (order >= 2 .OR. order == -2) THEN
174 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho], &
175 allocate_deriv=.true.)
176 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho)
177 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_norm_drho], &
178 allocate_deriv=.true.)
179 CALL xc_derivative_get(deriv, deriv_data=e_rho_ndrho)
180 deriv => xc_dset_get_derivative(deriv_set, &
181 [deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
182 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho)
183
184 CALL p86_u_2(rho, grho, rs, e_rho_rho, &
185 e_rho_ndrho, e_ndrho_ndrho, npoints)
186 END IF
187 IF (order >= 3 .OR. order == -3) THEN
188 deriv => xc_dset_get_derivative(deriv_set, [deriv_rho, deriv_rho, deriv_rho], &
189 allocate_deriv=.true.)
190 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_rho)
191 deriv => xc_dset_get_derivative(deriv_set, &
192 [deriv_rho, deriv_rho, deriv_norm_drho], allocate_deriv=.true.)
193 CALL xc_derivative_get(deriv, deriv_data=e_rho_rho_ndrho)
194 deriv => xc_dset_get_derivative(deriv_set, &
195 [deriv_rho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
196 CALL xc_derivative_get(deriv, deriv_data=e_rho_ndrho_ndrho)
197 deriv => xc_dset_get_derivative(deriv_set, &
198 [deriv_norm_drho, deriv_norm_drho, deriv_norm_drho], allocate_deriv=.true.)
199 CALL xc_derivative_get(deriv, deriv_data=e_ndrho_ndrho_ndrho)
200
201 CALL p86_u_3(rho, grho, rs, e_rho_rho_rho, &
202 e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho, &
203 npoints)
204 END IF
205 IF (order > 3 .OR. order < -3) THEN
206 cpabort("derivatives bigger than 3 not implemented")
207 END IF
208 DEALLOCATE (rs)
209 CALL timestop(handle)
210
211 END SUBROUTINE p86_lda_eval
212
213! **************************************************************************************************
214!> \brief ...
215!> \param rho ...
216!> \param rs ...
217!> \param grho ...
218!> \param e_0 ...
219!> \param npoints ...
220! **************************************************************************************************
221 SUBROUTINE p86_u_0(rho, rs, grho, e_0, npoints)
222
223 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, rs, grho
224 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_0
225 INTEGER, INTENT(in) :: npoints
226
227 INTEGER :: ip
228 REAL(kind=dp) :: cr, ep, g, or, phi, r, x
229
230!$OMP PARALLEL DO PRIVATE(ip,g,r,x,or,cr,phi,ep) DEFAULT(NONE)&
231!$OMP SHARED(npoints,rho,eps_rho,grho,rs,e_0)
232 DO ip = 1, npoints
233
234 IF (rho(ip) > eps_rho) THEN
235 g = grho(ip)
236 r = rs(ip)
237 x = r*frs
238 or = 1.0_dp/rho(ip)
239 cr = pc1 + (pc2 + a*r + b*r*r)/(1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r)
240 phi = fpe*pci/cr*g*sqrt(x)*or
241 ep = exp(-phi)
242 e_0(ip) = e_0(ip) + x*or*g*g*cr*ep
243 END IF
244
245 END DO
246
247 END SUBROUTINE p86_u_0
248
249! **************************************************************************************************
250!> \brief ...
251!> \param rho ...
252!> \param grho ...
253!> \param rs ...
254!> \param e_rho ...
255!> \param e_ndrho ...
256!> \param npoints ...
257! **************************************************************************************************
258 SUBROUTINE p86_u_1(rho, grho, rs, e_rho, e_ndrho, npoints)
259
260 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, grho, rs
261 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_rho, e_ndrho
262 INTEGER, INTENT(in) :: npoints
263
264 INTEGER :: ip
265 REAL(kind=dp) :: cr, dcr, dphig, dphir, dpv, dq, ep, ff, &
266 g, or, p, phi, q, r, x
267
268!$OMP PARALLEL DO PRIVATE(ip,g,r,x,or,p,dpv,q,dq,cr,dcr,dphig,phi,dphir,ep,ff) DEFAULT(NONE)&
269!$OMP SHARED(npoints,rho,eps_rho,grho,rs,e_rho,e_ndrho)
270 DO ip = 1, npoints
271
272 IF (rho(ip) > eps_rho) THEN
273 g = grho(ip)
274 r = rs(ip)
275 x = r*frs
276 or = 1.0_dp/rho(ip)
277 p = pc2 + a*r + b*r*r
278 dpv = a + 2.0_dp*b*r
279 q = 1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r
280 dq = c + 2.0_dp*d*r + 3.e4_dp*b*r*r
281 cr = pc1 + p/q
282 dcr = (dpv*q - p*dq)/(q*q)*(-f13*r*or)
283 dphig = fpe*pci/cr*sqrt(x)*or
284 phi = dphig*g
285 dphir = -phi*(dcr/cr + f76*or)
286 ep = exp(-phi)
287 ff = x*or*g*ep
288 e_rho(ip) = e_rho(ip) + ff*g*dcr - ff*g*cr*dphir - ff*g*cr*f43*or
289 e_ndrho(ip) = e_ndrho(ip) + ff*cr*(2.0_dp - g*dphig)
290 END IF
291
292 END DO
293
294 END SUBROUTINE p86_u_1
295
296! **************************************************************************************************
297!> \brief ...
298!> \param rho ...
299!> \param grho ...
300!> \param rs ...
301!> \param e_rho_rho ...
302!> \param e_rho_ndrho ...
303!> \param e_ndrho_ndrho ...
304!> \param npoints ...
305! **************************************************************************************************
306 SUBROUTINE p86_u_2(rho, grho, rs, e_rho_rho, e_rho_ndrho, e_ndrho_ndrho, &
307 npoints)
308
309 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, grho, rs
310 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_rho_rho, e_rho_ndrho, e_ndrho_ndrho
311 INTEGER, INTENT(in) :: npoints
312
313 INTEGER :: ip
314 REAL(kind=dp) :: cr, d2cr, d2p, d2phir, d2q, dcr, dphig, &
315 dphigr, dphir, dpv, dq, ep, g, or, p, &
316 phi, q, r, x
317
318!$OMP PARALLEL DO PRIVATE(ip,x,r,cr,phi,ep,g,or,p,q,dpv,dq,dphir,dcr) &
319!$OMP PRIVATE(dphig,dphigr,d2phir,d2cr,d2p,d2q) DEFAULT(NONE) &
320!$OMP SHARED(npoints,rho,eps_rho,grho,rs,e_rho_rho,e_rho_ndrho,e_ndrho_ndrho)
321 DO ip = 1, npoints
322
323 IF (rho(ip) > eps_rho) THEN
324 g = grho(ip)
325 r = rs(ip)
326 x = r*frs
327 or = 1.0_dp/rho(ip)
328 p = pc2 + a*r + b*r*r
329 dpv = a + 2.0_dp*b*r
330 d2p = 2.0_dp*b
331 q = 1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r
332 dq = c + 2.0_dp*d*r + 3.e4_dp*b*r*r
333 d2q = 2.0_dp*d + 6.e4_dp*b*r
334 cr = pc1 + p/q
335 dcr = (dpv*q - p*dq)/(q*q)*(-f13*r*or)
336 d2cr = (d2p*q*q - p*q*d2q - 2*dpv*dq*q + 2*p*dq*dq)/(q*q*q)*(f13*r*or)**2 + &
337 (dpv*q - p*dq)/(q*q)*f13*f43*r*or*or
338 dphig = fpe*pci/cr*sqrt(x)*or
339 phi = dphig*g
340 dphir = -phi*(dcr/cr + f76*or)
341 d2phir = -dphir*(dcr/cr + f76*or) - &
342 phi*((d2cr*cr - dcr*dcr)/(cr*cr) - f76*or*or)
343 dphigr = -dphig*(dcr/cr + f76*or)
344 ep = exp(-phi)
345 e_rho_rho(ip) = e_rho_rho(ip) + x*or*ep*g*g* &
346 (-f43*or*dcr + d2cr - dcr*dphir + &
347 f43*or*cr*dphir - dcr*dphir - cr*d2phir + cr*dphir*dphir + &
348 f43*or*(7.*f13*or*cr - dcr + cr*dphir))
349 e_rho_ndrho(ip) = e_rho_ndrho(ip) + x*or*ep*g* &
350 (-2*f43*cr*or + 2*dcr - 2*cr*dphir + f43*or*g*cr*dphig - &
351 g*dcr*dphig + g*cr*dphir*dphig - g*cr*dphigr)
352 e_ndrho_ndrho(ip) = e_ndrho_ndrho(ip) + x*or*ep*cr* &
353 (2.0_dp - 4.0_dp*g*dphig + g*g*dphig*dphig)
354 END IF
355
356 END DO
357
358 END SUBROUTINE p86_u_2
359
360! **************************************************************************************************
361!> \brief ...
362!> \param rho ...
363!> \param grho ...
364!> \param rs ...
365!> \param e_rho_rho_rho ...
366!> \param e_rho_rho_ndrho ...
367!> \param e_rho_ndrho_ndrho ...
368!> \param e_ndrho_ndrho_ndrho ...
369!> \param npoints ...
370! **************************************************************************************************
371 SUBROUTINE p86_u_3(rho, grho, rs, e_rho_rho_rho, &
372 e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho, &
373 npoints)
374
375 REAL(kind=dp), DIMENSION(*), INTENT(IN) :: rho, grho, rs
376 REAL(kind=dp), DIMENSION(*), INTENT(INOUT) :: e_rho_rho_rho, e_rho_rho_ndrho, &
377 e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho
378 INTEGER, INTENT(in) :: npoints
379
380 INTEGER :: ip
381 REAL(kind=dp) :: cr, d2cr, d2p, d2phir, d2phirg, d2pq, d2q, d2z, d3cr, d3phir, d3pq, d3q, &
382 d3z, dcr, dphig, dphigr, dphir, dpq, dpv, dq, dz, ep, g, or, oz, p, phi, pq, q, r, x
383
384!$OMP PARALLEL DO PRIVATE(ip,x, r, cr, phi, ep, g, or, p, q, dpv, dq, dphir, dcr, dphig) &
385!$OMP PRIVATE(dphigr, d2phir, d3phir, d2cr, d3cr, d2p, d2q, d2phirg, d3q) &
386!$OMP PRIVATE(pq, dpq, d2pq, d3pq, oz, dz, d2z, d3z) DEFAULT(NONE) &
387!$OMP SHARED(npoints,rho,eps_rho,grho,e_rho_rho_rho,e_rho_rho_ndrho,e_rho_ndrho_ndrho,e_ndrho_ndrho_ndrho)
388 DO ip = 1, npoints
389
390 IF (rho(ip) > eps_rho) THEN
391 g = grho(ip)
392 r = rs(ip)
393 x = r*frs
394 or = 1.0_dp/rho(ip)
395 p = pc2 + a*r + b*r*r
396 dpv = a + 2.0_dp*b*r
397 d2p = 2.0_dp*b
398 q = 1.0_dp + c*r + d*r*r + 1.e4_dp*b*r*r*r
399 dq = c + 2.0_dp*d*r + 3.e4_dp*b*r*r
400 d2q = 2.0_dp*d + 6.e4*b*r
401 d3q = 6.e4*b
402 pq = p/q
403 dpq = (dpv*q - p*dq)/(q*q)
404 d2pq = (d2p*q*q - 2*dpv*dq*q + 2*p*dq*dq - p*d2q*q)/(q*q*q)
405 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 &
406 + p*d3q*q*q)/(q*q*q*q)
407 cr = pc1 + pq
408 dcr = dpq*(-f13*r*or)
409 d2cr = d2pq*f13*f13*r*r*or*or + dpq*f13*f43*r*or*or
410 d3cr = d3pq*(-f13*r*or)**3 + 3*d2pq*(-f13*f13*f43*r*r*or*or*or) + &
411 dpq*(-f13*f43*f13*7*r*or*or*or)
412 oz = sqrt(x)*or/cr
413 dz = dcr/cr + f76*or
414 d2z = d2cr/cr + 2*f76*dcr/cr*or + f76/6.*or*or
415 d3z = d3cr/cr + 3*f76*d2cr/cr*or + 3*f76/6.*dcr/cr*or*or - 5*f76/36.*or*or*or
416 dphig = fpe*pci*oz
417 phi = dphig*g
418 dphir = -phi*dz
419 dphigr = -dphig*dz
420 d2phir = -phi*(d2z - 2*dz*dz)
421 d3phir = -phi*(d3z - 6*d2z*dz + 6*dz*dz*dz)
422 d2phirg = -dphigr*dz - &
423 dphig*((d2cr*cr - dcr*dcr)/(cr*cr) - f76*or*or)
424 ep = exp(-phi)
425 e_rho_rho_rho(ip) = e_rho_rho_rho(ip) &
426 + g*g*x*or*ep*(-280./27.*or*or*or*cr + 3*28./9.*or*or*dcr + &
427 3*28./9.*or*or*cr*(-dphir) - 4*or*d2cr - 8*or*dcr*(-dphir) - &
428 4*or*cr*(-d2phir + dphir*dphir) + d3cr + 3*d2cr*(-dphir) + &
429 3*dcr*(-d2phir + dphir*dphir) + cr*(-d3phir + 3*dphir*d2phir - &
430 dphir**3))
431 e_rho_rho_ndrho(ip) = e_rho_rho_ndrho(ip) &
432 + 2.*x*or*ep*g*(-f43*or*dcr + d2cr - dcr*dphir + &
433 f43*or*cr*dphir - dcr*dphir - cr*d2phir + cr*dphir*dphir + &
434 f43*or*(7.*f13*or*cr - dcr + cr*dphir)) - &
435 dphig*x*or*ep*g*g*(-f43*or*dcr + d2cr - dcr*dphir + &
436 f43*or*cr*dphir - dcr*dphir - cr*d2phir + cr*dphir*dphir + &
437 f43*or*(7.*f13*or*cr - dcr + cr*dphir)) + &
438 x*or*ep*g*g*(-dcr*dphigr + f43*or*cr*dphigr - dcr*dphigr - cr*d2phirg + &
439 2.*cr*dphigr*dphir + f43*or*cr*dphigr)
440 e_rho_ndrho_ndrho(ip) = e_rho_ndrho_ndrho(ip) &
441 + x*or*ep*(-2*f43*cr*or + 2*dcr - 2*cr*dphir + f43*or*g*cr*dphig - &
442 g*dcr*dphig + g*cr*dphir*dphig - g*cr*dphigr) + &
443 x*or*ep*g*(-2*cr*dphigr + f43*or*cr*dphig - &
444 dcr*dphig + cr*dphir*dphig + g*cr*dphigr*dphig - cr*dphigr) - &
445 x*or*ep*g*dphig*(-2*f43*cr*or + 2*dcr - 2*cr*dphir + f43*or*g*cr*dphig - &
446 g*dcr*dphig + g*cr*dphir*dphig - g*cr*dphigr)
447 e_ndrho_ndrho_ndrho(ip) = e_ndrho_ndrho_ndrho(ip) &
448 + x*or*ep*cr*dphig*(-6.0_dp + 6.0_dp*g*dphig - g*g*dphig*dphig)
449 END IF
450
451 END DO
452
453 END SUBROUTINE p86_u_3
454
455END MODULE xc_perdew86
456
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:66
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:88
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:94
xc_perdew86::p86_lda_eval
subroutine, public p86_lda_eval(rho_set, deriv_set, order, p86_params)
...
Definition xc_perdew86.F:120
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:126
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:49
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