Line data Source code
1 : !!****m* m_xc_tb09/m_xc_tb09
2 : !! NAME
3 : !! m_xc_tb09
4 : !!
5 : !! FUNCTION
6 : !! This module contains routine(s) related to exchange-correlation Tran-Blaha 2009
7 : !! functional (modified Becke-Johnson)
8 : !!
9 : !! COPYRIGHT
10 : !! Copyright (C) 2023-2026 ABINIT group (MT)
11 : !! This file is distributed under the terms of the
12 : !! GNU General Public License, see ~abinit/COPYING
13 : !! or http://www.gnu.org/copyleft/gpl.txt .
14 : !!
15 : !! SOURCE
16 :
17 : #if defined HAVE_CONFIG_H
18 : #include "config.h"
19 : #endif
20 :
21 : #include "abi_common.h"
22 :
23 : MODULE m_xc_tb09
24 :
25 : use defs_basis
26 : use m_abicore
27 : use m_xmpi
28 : use m_errors
29 : use m_time, only : timab
30 : use defs_abitypes, only : MPI_type
31 :
32 : use m_xctk, only : xcden
33 : use m_drivexc, only : mkdenpos
34 : use m_geometry, only : metric
35 :
36 : use m_pawang, only : pawang_type
37 : use m_pawrad, only : pawrad_type,pawrad_deducer0,nderiv_gen,simp_gen
38 : use m_pawtab, only : pawtab_type
39 : use m_pawrhoij, only : pawrhoij_type
40 : use m_paw_denpot, only : pawdensities
41 : use m_paral_atom, only : get_my_atmtab,free_my_atmtab
42 :
43 : use libxc_functionals, only : libxc_functional_type,libxc_functionals_set_c_tb09, &
44 : & libxc_functionals_is_tb09,libxc_functionals_ixc
45 :
46 : implicit none
47 :
48 : private
49 :
50 : !public procedure(s)
51 : public :: xc_tb09_update_c ! Compute the C parameter for the TB09 functional (NCPP+PAW)
52 :
53 : !Private variables
54 : real(dp),save :: grho_over_rho_pw ! Contribution to TB09 c from the plane-wave pseudo-density
55 : real(dp),save :: grho_over_rho_paw ! Contribution to TB09 c from the on-site PAW densities
56 :
57 : CONTAINS !========================================================================================
58 : !!***
59 :
60 : !----------------------------------------------------------------------
61 :
62 : !!****f* m_xc_tb09/xc_tb09_update_c
63 : !! NAME
64 : !! xc_tb09_update_c
65 : !!
66 : !! FUNCTION
67 : !! This routine computes from the density the C parameter of the Tran-Blaha 2009
68 : !! XC functional (modified Becke-Johnson)
69 : !! C = 1/V Int[|Grad(Rho)|/Rho] + Sum_PAW_aug_regions[ Natom/V [|Grad(Rho)|/Rho] ]
70 : !!
71 : !! INPUTS
72 : !! intxc = 1 if the XC functional has to be interpolated on a more refined mesh
73 : !! ixc= choice of exchange-correlation scheme
74 : !! mpi_enreg= information about MPI parallelization
75 : !! natom= total number of atoms in cell
76 : !! nfft= (effective) number of FFT grid points (for this processor)
77 : !! ngfft(18)= contain all needed information about 3D FFT, see ~abinit/doc/variables/vargs.htm#ngfft
78 : !! nhat(nfft,nspden*nhatdim)= -PAW only- compensation density
79 : !! nhatdim= -PAW only- 0 if nhat array is not used ; 1 otherwise
80 : !! nhatgr(nfft,xcdata%nspden,3*nhatgrdim)= -PAW only- cartesian gradients of compensation density
81 : !! nhatgrdim= -PAW only- 0 if nhatgr array is not used ; 1 otherwise
82 : !! nspden= number of spin-density components
83 : !! ntypat= number of types of atoms in unit cell.
84 : !! n3xccc= dimension of the xccc3d array (0 or nfft or cplx*nfft).
85 : !! pawang <type(pawang_type)> =paw angular mesh and related data
86 : !! pawrad(ntypat) <type(pawrad_type)> =paw radial mesh and related data
87 : !! pawrhoij <type(pawrhoij_type)>= paw rhoij occupancies and related data (for the current atom)
88 : !! pawtab(ntypat) <type(pawtab_type)>= paw tabulated starting data
89 : !! pawxcdev= choice of XC development (0=no dev. (use of angular mesh) ; 1 or 2=dev. on moments)
90 : !! rhor(nfft,nspden)= electron density in real space in electrons/bohr**3
91 : !! rprimd(3,3)=dimensional primitive translations in real space (bohr)
92 : !! usepaw = 1 for PAW computation, 0 else
93 : !! xccc3d(n3xccc)=3D core electron density for XC core correction (bohr^-3)
94 : !! xc_denpos= lowest allowed density
95 : !!
96 : !! ----- Optional arguments -----
97 : !! [computation_type]= 'only_pw' : update only plane-wave contribution
98 : !! 'only_paw': update only PAW on-site contribution
99 : !! 'all' (default): compute all contributions
100 : !! [mpi_atmtab(:)]= indexes of the atoms treated by current proc
101 : !! [comm_atom]= MPI communicator over atoms
102 : !! [xc_funcs(2)]= <type(libxc_functional_type)>=libxc XC functionals (if not the global one)
103 : !!
104 : !! OUTPUT
105 : !! No output
106 : !! The C parameter is directly set in the xc_functional datastructure
107 : !!
108 : !! SOURCE
109 :
110 109556 : subroutine xc_tb09_update_c(intxc,ixc,mpi_enreg,natom,nfft,ngfft,nhat,nhatdim, &
111 109556 : & nhatgr,nhatgrdim,nspden,ntypat,n3xccc,pawang,pawrad, &
112 54778 : & pawrhoij,pawtab,pawxcdev,rhor,rprimd,usepaw,xccc3d,xc_denpos, &
113 54778 : & computation_type,mpi_atmtab,comm_atom,xc_funcs) ! Optional arguments
114 :
115 : !Arguments ------------------------------------
116 : !scalars
117 : integer,intent(in) :: intxc,ixc,n3xccc,nfft,natom,nhatdim,nhatgrdim
118 : integer,intent(in) :: nspden,ntypat,pawxcdev,usepaw
119 : integer,intent(in),optional :: comm_atom
120 : real(dp),intent(in),optional :: xc_denpos
121 : character(len=*),intent(in),optional :: computation_type
122 : type(pawang_type),intent(in) :: pawang
123 : type(MPI_type),intent(in) :: mpi_enreg
124 : !arrays
125 : integer,intent(in) :: ngfft(18)
126 : integer,intent(in),optional,target :: mpi_atmtab(:)
127 : real(dp),intent(in) :: nhat(nfft,nspden*nhatdim),nhatgr(nfft,nspden,3*nhatgrdim)
128 : real(dp),intent(in) :: rhor(nfft,nspden)
129 : real(dp),intent(in) :: rprimd(3,3),xccc3d(n3xccc)
130 : type(libxc_functional_type),intent(inout),optional :: xc_funcs(2)
131 : type(pawrad_type),intent(in) :: pawrad(ntypat*usepaw)
132 : type(pawrhoij_type),intent(in) :: pawrhoij(:)
133 : type(pawtab_type),intent(in),target :: pawtab(ntypat*usepaw)
134 :
135 : !Local variables-------------------------------
136 : !scalars
137 : integer :: cplex,iatom,iatom_tot,ierr,ii,ilm,iloop,ir,itypat,ixc_from_lib,ipts
138 : integer :: ishift,iwarn,lm_size,lm_size_eff,mesh_size,my_comm_atom,my_natom,ngrad
139 : integer :: nfftot,npts,nspden1,nzlmopt,option,opt_compch,opt_dens,pawprtvol,usecore
140 : integer :: usenhat,usexcnhat
141 : real(dp) :: compch_dum,factor,grho_over_rho,grho2,rho,sumg,ucvol,xc_c_tb09
142 : logical :: my_atmtab_allocated,paral_atom,test_tb09,use_exact_nhat_gradient
143 : logical :: compute_pw,compute_paw
144 : character(len=500) :: msg
145 : !arrays
146 54778 : integer,pointer :: my_atmtab(:)
147 54778 : logical,allocatable :: lmselect(:),lmselect_tmp(:)
148 : real(dp) :: gmet(3,3),gprimd(3,3),qphon(3),rmet(3,3)
149 : !real(dp) :: tsec(2)
150 54778 : real(dp),allocatable :: dylmdr(:,:,:),ff(:)
151 54778 : real(dp),allocatable :: rhotot(:),grhotot(:,:),rhonow(:,:,:)
152 54778 : real(dp),allocatable :: rhoxc(:,:),drhoxc(:),dcorexc(:)
153 54778 : real(dp),allocatable :: rho1(:,:,:),trho1(:,:,:),nhat1(:,:,:)
154 54778 : real(dp), ABI_CONTIGUOUS pointer :: corexc(:)
155 :
156 : ! *************************************************************************
157 :
158 : !call timab(xx,1,tsec)
159 :
160 : !Type of calculation
161 54778 : compute_pw=.true. ; compute_paw=.true.
162 54778 : if (present(computation_type)) then
163 54062 : if (computation_type=='only_pw') compute_paw=.false.
164 54062 : if (computation_type=='only_paw') compute_pw=.false.
165 : end if
166 0 : if ((.not.compute_pw).and.(.not.compute_paw)) return
167 :
168 : !Nothing to do if XC functional is not TB09
169 54778 : if (present(xc_funcs)) then
170 0 : test_tb09=libxc_functionals_is_tb09(xc_functionals=xc_funcs)
171 : else
172 54778 : test_tb09=libxc_functionals_is_tb09()
173 : end if
174 54778 : if (.not.test_tb09) return
175 :
176 : !Check options
177 71 : if(ixc<0) then
178 71 : if (present(xc_funcs)) then
179 0 : ixc_from_lib=libxc_functionals_ixc(xc_functionals=xc_funcs)
180 : else
181 71 : ixc_from_lib=libxc_functionals_ixc()
182 : end if
183 71 : if (ixc /= ixc_from_lib) then
184 : write(msg, '(a,i0,a,a,i0)')&
185 0 : & 'The value of ixc specified in input, ixc = ',ixc,ch10,&
186 0 : & 'differs from the one used to initialize the functional ',ixc_from_lib
187 0 : ABI_BUG(msg)
188 : end if
189 : end if
190 71 : if (usepaw==1.and.compute_paw) then
191 31 : if (pawxcdev/=0) then
192 0 : msg='TB09 (mBJ) XC functional only available with pawxcdev=0!'
193 0 : ABI_BUG(msg)
194 : end if
195 31 : if(pawang%angl_size==0) then
196 0 : msg='pawang%angl_size=0!'
197 0 : ABI_BUG(msg)
198 : end if
199 31 : if(.not.allocated(pawang%ylmr)) then
200 0 : msg='pawang%ylmr must be allocated!'
201 0 : ABI_BUG(msg)
202 : end if
203 31 : if(.not.allocated(pawang%ylmrgr)) then
204 0 : msg='pawang%ylmrgr must be allocated!'
205 0 : ABI_BUG(msg)
206 : end if
207 31 : if (size(pawrhoij)/=mpi_enreg%my_natom) then
208 0 : msg='Invalid pawrhoij size!'
209 0 : ABI_BUG(msg)
210 : end if
211 : end if
212 :
213 : !Initialize cell data
214 71 : call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
215 :
216 : !Other initializations
217 102 : usexcnhat=0; if (usepaw==1) usexcnhat=maxval(pawtab(1:ntypat)%usexcnhat)
218 :
219 : !Initialization of Int[|Grad(Rho)|/Rho] contributions (plane-wave and on-site if PAW)
220 71 : if (compute_pw) grho_over_rho_pw=zero
221 71 : if (compute_paw) grho_over_rho_paw=zero
222 :
223 : ! ========================================================================
224 : ! =========== Plane wave contribution to Int[|Grad(Rho)|/Rho] ============
225 :
226 71 : if (compute_pw) then
227 :
228 : ! Total density used in XC (with/without core density and compensation density)
229 213 : ABI_MALLOC(rhotot,(nfft))
230 1394031 : rhotot(1:nfft)=rhor(1:nfft,1)
231 428615 : if (usexcnhat==0.and.nhatdim==1) rhotot(1:nfft)=rhotot(1:nfft)-nhat(1:nfft,1)
232 428615 : if (n3xccc>0) rhotot(1:nfft)=rhotot(1:nfft)+xccc3d(1:nfft)
233 :
234 : ! When possible, it is better to use the exact (analytical) gradient of nhat
235 : ! In that case, we substract nhat from the density now
236 : ! If not possible, the gradient will be computed in Fourier space (see call to xcden)
237 71 : use_exact_nhat_gradient=(nhatdim==1.and.nhatgrdim==1.and.usexcnhat==1.and.intxc==0)
238 0 : if (use_exact_nhat_gradient) rhotot(1:nfft)=rhotot(1:nfft)-nhat(1:nfft,1)
239 :
240 : ! Loop on unshifted or shifted grids
241 142 : do ishift=0,intxc
242 :
243 : ! Set up density on unshifted or shifted grid (will be in rhonow(:,:,1)),
244 : ! as well as the gradient of the density, also on the unshifted
245 : ! or shifted grid (will be in rhonow(:,:,2:4)), if needed.
246 213 : ABI_MALLOC(rhonow,(nfft,1,4))
247 71 : nspden1=1 ; cplex=1 ; ngrad=2 ; qphon(:)=zero
248 71 : call xcden(cplex,gprimd,ishift,mpi_enreg,nfft,ngfft,ngrad,nspden1,qphon,rhotot,rhonow)
249 :
250 : ! PAW: if they were previously substracted, re-add nhat and its "exact" gradient
251 71 : if (use_exact_nhat_gradient) then
252 0 : rhonow(1:nfft,1,1)=rhonow(1:nfft,1,1)+nhat(1:nfft,1)
253 0 : do ii=1,3
254 0 : rhonow(1:nfft,1,ii+1)=rhonow(1:nfft,1,ii+1)+nhatgr(1:nfft,1,ii)
255 : end do
256 : end if
257 :
258 : ! Make the density positive everywhere (but do not care about gradients)
259 71 : nspden1=1 ; iwarn=1 ; option=1
260 71 : call mkdenpos(iwarn,nfft,nspden1,option,rhonow(:,1,1),xc_denpos)
261 :
262 : ! Accumulate integral of |Grad_rho|/Rho (to be used for TB09 XC)
263 1394031 : do ipts=1,nfft
264 1393960 : rho=rhonow(ipts,1,1)
265 1394031 : if (abs(rho)>tol10) then
266 1393960 : grho2=rhonow(ipts,1,2)**2+rhonow(ipts,1,3)**2+rhonow(ipts,1,4)**2
267 1393960 : grho_over_rho_pw=grho_over_rho_pw+sqrt(grho2)/rho
268 : end if
269 : end do
270 :
271 142 : ABI_FREE(rhonow)
272 :
273 : ! End loop on unshifted or shifted grids
274 : end do
275 :
276 : ! Normalize the integral
277 71 : nfftot=ngfft(1)*ngfft(2)*ngfft(3)
278 71 : grho_over_rho_pw=grho_over_rho_pw*ucvol/dble(nfftot)/dble(intxc+1)
279 :
280 : ! Reduction in case of FFT distribution
281 71 : if (mpi_enreg%nproc_fft>1) then
282 0 : call xmpi_sum(grho_over_rho_pw,mpi_enreg%comm_fft,ierr)
283 : end if
284 :
285 71 : ABI_FREE(rhotot)
286 :
287 : end if ! compute_pw
288 :
289 : ! ========================================================================
290 : ! ========== PAW on-site contributions to Int[|Grad(Rho)|/Rho] ===========
291 :
292 71 : if (usepaw==1.and.compute_paw) then
293 :
294 : ! Set up parallelism over atoms
295 31 : my_natom=mpi_enreg%my_natom
296 31 : paral_atom=(present(comm_atom).and.(my_natom/=natom))
297 31 : nullify(my_atmtab);if (present(mpi_atmtab)) my_atmtab => mpi_atmtab
298 31 : my_comm_atom=xmpi_comm_self;if (present(comm_atom)) my_comm_atom=comm_atom
299 31 : call get_my_atmtab(my_comm_atom,my_atmtab,my_atmtab_allocated,paral_atom,natom,my_natom_ref=my_natom)
300 :
301 31 : usecore=1 ; nzlmopt=-1
302 31 : npts=pawang%angl_size
303 :
304 : ! Compute Ylm gradients
305 : ! dYlm/dr_i = { dYlm/dr_i^hat - r_i^hat * Sum_j[dYlm/dr_j^hat r_j^hat] } * (1/r)
306 124 : ABI_MALLOC(dylmdr,(3,npts,pawang%ylm_size))
307 527 : do ilm=1,pawang%ylm_size
308 77903 : do ipts=1,npts
309 309504 : factor=sum(pawang%ylmrgr(1:3,ilm,ipts)*pawang%anginit(1:3,ipts))
310 310000 : dylmdr(1:3,ipts,ilm)=pawang%ylmrgr(1:3,ilm,ipts)-factor*pawang%anginit(1:3,ipts)
311 : end do
312 : end do
313 :
314 : ! Loop on atom sites
315 93 : do iatom=1,my_natom
316 62 : iatom_tot=iatom;if (paral_atom) iatom_tot=my_atmtab(iatom)
317 :
318 62 : itypat=pawrhoij(iatom)%itypat
319 62 : mesh_size=pawtab(itypat)%mesh_size
320 62 : lm_size=pawtab(itypat)%lcut_size**2
321 62 : lm_size_eff=min(lm_size,pawang%ylm_size)
322 186 : ABI_MALLOC(ff,(mesh_size))
323 :
324 : ! Compute on-site densities
325 248 : ABI_MALLOC(rho1 ,(mesh_size,lm_size,1))
326 186 : ABI_MALLOC(trho1,(mesh_size,lm_size,1))
327 310 : ABI_MALLOC(nhat1,(mesh_size,lm_size,usexcnhat))
328 186 : ABI_MALLOC(lmselect,(lm_size))
329 124 : ABI_MALLOC(lmselect_tmp,(lm_size))
330 620 : lmselect_tmp(:)=.true.
331 62 : cplex=1 ; nspden1=1 ; opt_compch=0 ; opt_dens=1-usexcnhat ; pawprtvol=0
332 : call pawdensities(compch_dum,cplex,iatom_tot,lmselect_tmp,lmselect,&
333 : & lm_size,nhat1,nspden1,nzlmopt,opt_compch,opt_dens,-1,0,pawang,pawprtvol,&
334 62 : & pawrad(itypat),pawrhoij(iatom),pawtab(itypat),rho1,trho1)
335 62 : ABI_FREE(lmselect_tmp)
336 :
337 : ! Allocation of temporary densities
338 124 : ABI_MALLOC(rhotot,(mesh_size))
339 186 : ABI_MALLOC(grhotot,(mesh_size,3))
340 186 : ABI_MALLOC(rhoxc,(mesh_size,lm_size))
341 124 : ABI_MALLOC(drhoxc,(mesh_size))
342 124 : ABI_MALLOC(dcorexc,(mesh_size))
343 :
344 : ! Loop over AE and PS contributions
345 186 : do iloop=1,2
346 124 : if (iloop==1) then
347 776240 : rhoxc(:,:)=rho1(:,:,1)
348 62 : corexc => pawtab(itypat)%coredens(:)
349 : usenhat=0
350 : else
351 776240 : rhoxc(:,:)=trho1(:,:,1)
352 62 : corexc => pawtab(itypat)%tcoredens(:,1)
353 : usenhat=usexcnhat
354 : end if
355 :
356 : ! Add hat density if needed
357 62 : if (usenhat>0) rhoxc(:,:)=rhoxc(:,:)+nhat1(:,:,1)
358 :
359 : ! Need derivative of core density
360 : if (usecore==1) then
361 124 : call nderiv_gen(dcorexc,corexc,pawrad(itypat))
362 : end if
363 :
364 : ! Do loop on the angular part (theta,phi)
365 19530 : do ipts=1,npts
366 :
367 : ! Compute the density and its gradient for this (theta,phi)
368 107630016 : rhotot(:)=zero ; grhotot(:,:)=zero
369 193440 : do ilm=1,lm_size_eff
370 193440 : if (lmselect(ilm)) then
371 : !Density
372 65966784 : rhotot(:)=rhotot(:)+rhoxc(:,ilm)*pawang%ylmr(ilm,ipts)
373 : !Gradient
374 65966784 : ff(1:mesh_size)=rhoxc(1:mesh_size,ilm)
375 47424 : call nderiv_gen(drhoxc,ff,pawrad(itypat))
376 65919360 : ff(2:mesh_size)=ff(2:mesh_size)/pawrad(itypat)%rad(2:mesh_size)
377 47424 : call pawrad_deducer0(ff,mesh_size,pawrad(itypat))
378 189696 : do ii=1,3
379 : grhotot(1:mesh_size,ii)=grhotot(1:mesh_size,ii) &
380 : & +drhoxc(1:mesh_size)*pawang%ylmr(ilm,ipts)*pawang%anginit(ii,ipts) &
381 197947776 : & +ff(1:mesh_size)*dylmdr(ii,ipts,ilm)
382 : end do
383 : end if
384 : end do
385 : if (usecore==1) then
386 26907504 : rhotot(:)=rhotot(:)+corexc(:)
387 77376 : do ii=1,3
388 80741856 : grhotot(:,ii)=grhotot(:,ii)+dcorexc(:)*pawang%anginit(ii,ipts)
389 : end do
390 : end if
391 :
392 : ! Make the density positive everywhere (but do not care about gradients)
393 19344 : nspden1=1 ; iwarn=1
394 19344 : call mkdenpos(iwarn,mesh_size,nspden1,0,rhotot,xc_denpos)
395 :
396 : ! Accumulate integral of |Grad_rho|/Rho
397 26907504 : do ir=1,mesh_size
398 26888160 : rho=rhotot(ir)
399 26907504 : if (abs(rho)>tol10) then
400 26888160 : grho2=grhotot(ir,1)**2+grhotot(ir,2)**2+grhotot(ir,3)**2
401 26888160 : ff(ir)=sqrt(grho2)/rho
402 : end if
403 : end do
404 26907504 : ff(1:mesh_size)=ff(1:mesh_size)*pawrad(itypat)%rad(1:mesh_size)**2
405 19344 : call simp_gen(sumg,ff,pawrad(itypat))
406 :
407 : ! Add the contribution of the atom
408 19468 : if (iloop==1) then
409 9672 : grho_over_rho_paw=grho_over_rho_paw+sumg*four_pi*pawang%angwgth(ipts)
410 : else
411 9672 : grho_over_rho_paw=grho_over_rho_paw-sumg*four_pi*pawang%angwgth(ipts)
412 : end if
413 :
414 : end do ! npts
415 : end do ! AE/PS loop
416 :
417 : ! Deallocate temporary memory
418 62 : ABI_FREE(ff)
419 62 : ABI_FREE(rho1)
420 62 : ABI_FREE(trho1)
421 62 : ABI_FREE(nhat1)
422 62 : ABI_FREE(lmselect)
423 62 : ABI_FREE(rhotot)
424 62 : ABI_FREE(grhotot)
425 62 : ABI_FREE(rhoxc)
426 62 : ABI_FREE(drhoxc)
427 93 : ABI_FREE(dcorexc)
428 :
429 : end do ! atom sites
430 :
431 : ! Deallocate temporary memory
432 31 : ABI_FREE(dylmdr)
433 :
434 : ! Reduction in case of parallelism
435 31 : if (paral_atom) then
436 0 : call xmpi_sum(grho_over_rho_paw,my_comm_atom,ierr)
437 : end if
438 :
439 : ! Destroy atom table used for parallelism
440 31 : call free_my_atmtab(my_atmtab,my_atmtab_allocated)
441 :
442 : end if ! PAW and compute_paw
443 :
444 : ! ========================================================================
445 : ! ============ Assemble contributions and update mBJ C value ============
446 :
447 71 : grho_over_rho = (grho_over_rho_pw + grho_over_rho_paw)/ucvol
448 71 : xc_c_tb09 = -0.012_dp + 1.023_dp * sqrt(grho_over_rho)
449 71 : if (xc_c_tb09<one) xc_c_tb09=one
450 71 : if (xc_c_tb09>two) xc_c_tb09=two
451 :
452 71 : write(msg,'(2a,f10.5,a)') ch10, &
453 142 : & ' In the mGGA functional TB09, c (computed value) = ',xc_c_tb09,ch10
454 71 : call wrtout(std_out,msg,'COLL')
455 :
456 71 : if (present(xc_funcs)) then
457 0 : call libxc_functionals_set_c_tb09(xc_c_tb09,xc_functionals=xc_funcs)
458 : else
459 71 : call libxc_functionals_set_c_tb09(xc_c_tb09)
460 : end if
461 :
462 : !call timab(xx,2,tsec)
463 :
464 109556 : end subroutine xc_tb09_update_c
465 : !!***
466 :
467 : !----------------------------------------------------------------------
468 :
469 : END MODULE m_xc_tb09
470 : !!***
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