Line data Source code
1 : !!****m* ABINIT/m_initylmg
2 : !! NAME
3 : !! m_initylmg
4 : !!
5 : !! FUNCTION
6 : !! Calculate the real spherical harmonics Ylm (and gradients)
7 : !! over a set of (reciprocal space) (k+G) vectors
8 : !!
9 : !! COPYRIGHT
10 : !! Copyright (C) 1998-2026 ABINIT group (FJ, 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_initylmg
24 :
25 : use defs_basis
26 : use m_abicore
27 : use m_errors
28 : use m_xmpi
29 :
30 : use defs_abitypes, only : MPI_type
31 : use m_paw_sphharm, only : ass_leg_pol, plm_dtheta, plm_dphi, plm_coeff
32 : use m_mpinfo, only : proc_distrb_cycle, destroy_mpi_enreg, initmpi_seq
33 :
34 : implicit none
35 :
36 : private
37 : !!***
38 :
39 : public :: initylmg ! Calculate real spherical harmonics Ylm (and gradients) for several k-points
40 : public :: initylmg_k ! Simplified interface to compute Ylm for a single k-point.
41 : !!***
42 :
43 : contains
44 : !!***
45 :
46 : !!****f* ABINIT/initylmg
47 : !! NAME
48 : !! initylmg
49 : !!
50 : !! FUNCTION
51 : !! Calculate the real spherical harmonics Ylm (and gradients)
52 : !! over a set of (reciprocal space) (k+G) vectors
53 : !!
54 : !! INPUTS
55 : !! gprimd(3,3)=dimensional reciprocal space primitive translations (b^-1)
56 : !! kg(3,mpw)=integer coordinates of G vectors in basis sphere
57 : !! kptns(3,nkpt)=k points in terms of reciprocal translations
58 : !! mkmem =number of k points treated by this node
59 : !! mpi_enreg=information about MPI parallelization
60 : !! mpsang=1+maximum angular momentum for nonlocal pseudopotential
61 : !! mpw =maximum number of planewaves in basis sphere (large number)
62 : !! nband(nkpt*nsppol)=number of bands at each k point
63 : !! nkpt =number of k points
64 : !! npwarr(nkpt)=array holding npw for each k point
65 : !! nsppol=1 for unpolarized, 2 for polarized
66 : !! optder= 0=compute Ylm(K)
67 : !! 1=compute Ylm(K) and dYlm/dKi
68 : !! 2=compute Ylm(K), dYlm/dKi and d2Ylm/dKidKj
69 : !! -1=compute only dYlm/dKi
70 : !! rprimd(3,3)=dimensional primitive translations in real space (bohr)
71 : !!
72 : !! OUTPUT
73 : !! if (optder>=0)
74 : !! ylm(mpw*mkmem,mpsang*mpsang) = real spherical harmonics for each G and k point
75 : !! if (optder>=1 or optder==-1)
76 : !! ylm_gr(mpw*mkmem,1:3,mpsang*mpsang)= gradients of real
77 : !! spherical harmonics wrt (G+k) in reduced coordinates
78 : !! if (optder>=2)
79 : !! ylm_gr(mpw*mkmem,4:9,mpsang*mpsang)= second gradients of
80 : !! real spherical harmonics wrt (G+k) in reduced coordinates
81 : !!
82 : !! NOTES
83 : !! Remember the expression of complex spherical harmonics:
84 : !! $Y_{lm}(%theta ,%phi)=sqrt{{(2l+1) over (4 %pi)}
85 : !! {fact(l-m) over fact(l+m)} } P_l^m(cos(%theta))
86 : !! func e^{i m %phi}$
87 : !! Remember the expression of real spherical harmonics as
88 : !! linear combination of complex spherical harmonics:
89 : !! $Yr_{lm}(%theta ,%phi)=(Re{Y_{l-m}}+(-1)^m Re{Y_{lm}})/sqrt{2}
90 : !! $Yr_{l-m}(%theta ,%phi)=(Im{Y_{l-m}}-(-1)^m Im{Y_{lm}})/sqrt{2}
91 : !!
92 : !! SOURCE
93 :
94 8420 : subroutine initylmg(gprimd, kg, kptns, mkmem, mpi_enreg, mpsang, mpw, &
95 8420 : nband, nkpt, npwarr, nsppol, optder, rprimd, ylm, ylm_gr)
96 :
97 : !Arguments ------------------------------------
98 : !scalars
99 : integer,intent(in) :: mkmem,mpsang,mpw,nkpt,nsppol,optder
100 : type(MPI_type),intent(in) :: mpi_enreg
101 : !arrays
102 : integer,intent(in) :: kg(3,mpw*mkmem),nband(nkpt*nsppol)
103 : integer,intent(in) :: npwarr(nkpt)
104 : real(dp),intent(in) :: gprimd(3,3),kptns(3,nkpt),rprimd(3,3)
105 : real(dp),intent(out) :: ylm(mpw*mkmem,mpsang*mpsang)
106 : real(dp),intent(out) :: ylm_gr(mpw*mkmem,3+6*(optder/2),mpsang*mpsang)
107 :
108 : !Local variables ------------------------------
109 : !scalars
110 : integer :: dimgr,ia,ib,ii,ikg,ikpt,ilang,ipw
111 : integer :: jj,kk,l0,ll
112 : integer :: me_distrb,mm,npw_k
113 : real(dp),parameter :: tol=1.d-10
114 : real(dp) :: cphi,ctheta,fact,onem,rr,sphi,stheta,work1,work2
115 : real(dp) :: xx,ylmcst,ylmcst2
116 : real(dp) :: yy,zz
117 : !character(len=500) :: message
118 : !arrays
119 : integer,parameter :: alpha(6)=(/1,2,3,3,3,2/)
120 : integer,parameter :: beta(6)=(/1,2,3,2,1,1/)
121 8420 : integer,allocatable :: kg_k(:,:)
122 16840 : real(dp) :: dphi(3),dtheta(3),iphase(mpsang-1),kpg(3)
123 16840 : real(dp) :: rphase(mpsang-1)
124 8420 : real(dp),allocatable :: blm(:,:)
125 8420 : real(dp),allocatable :: ylmgr2_cart(:,:,:),ylmgr2_tmp(:,:)
126 8420 : real(dp),allocatable :: ylmgr_cart(:,:)
127 8420 : real(dp),allocatable :: ylmgr_red(:,:)
128 :
129 : !*****************************************************************
130 :
131 : !Begin executable
132 8420 : me_distrb=mpi_enreg%me_kpt
133 : !Initialisation of spherical harmonics (and gradients)
134 145294222 : if (optder>=0) ylm(:,:) =zero
135 433559355 : if (optder/=0) ylm_gr(:,:,:)=zero
136 8420 : dimgr=3+6*(optder/2)
137 :
138 : !Allocate some memory
139 8420 : if (optder/=0) then
140 3679 : ABI_MALLOC(ylmgr_cart,(3,2))
141 : end if
142 8420 : if (optder/=0.and.optder/=2) then
143 2993 : ABI_MALLOC(ylmgr_red,(3,2))
144 : end if
145 8420 : if (optder==2) then
146 686 : ABI_MALLOC(ylmgr2_cart,(3,3,2))
147 686 : ABI_MALLOC(ylmgr2_tmp,(3,3))
148 686 : ABI_MALLOC(ylmgr_red,(6,2))
149 2058 : ABI_MALLOC(blm,(5,mpsang*mpsang))
150 : end if
151 :
152 : !Loop over k-points:
153 8420 : ikg=0
154 170471 : do ikpt=1,nkpt
155 :
156 162051 : if(proc_distrb_cycle(mpi_enreg%proc_distrb,ikpt,1,nband(ikpt),-1,me_distrb)) cycle
157 :
158 :
159 : ! Get k+G-vectors, for this k-point:
160 130749 : npw_k=npwarr(ikpt)
161 392247 : ABI_MALLOC(kg_k,(3,npw_k))
162 69962741 : kg_k(:,1:npw_k)=kg(:,1+ikg:npw_k+ikg)
163 :
164 : ! Special case for l=0
165 17492381 : if (optder>=0) ylm(1+ikg:npw_k+ikg,1)=1._dp/sqrt(four_pi)
166 51696606 : if (optder/=0) ylm_gr(1+ikg:npw_k+ikg,1:dimgr,1)=zero
167 :
168 130749 : if (mpsang>1) then
169 : ! Loop over all k+G
170 17564648 : do ipw=1,npw_k
171 :
172 : ! Load k+G
173 17434112 : kpg(1)=kptns(1,ikpt)+real(kg_k(1,ipw),dp)
174 17434112 : kpg(2)=kptns(2,ikpt)+real(kg_k(2,ipw),dp)
175 17434112 : kpg(3)=kptns(3,ikpt)+real(kg_k(3,ipw),dp)
176 :
177 : ! Calculate module of k+G
178 17434112 : xx=gprimd(1,1)*kpg(1)+gprimd(1,2)*kpg(2)+gprimd(1,3)*kpg(3)
179 17434112 : yy=gprimd(2,1)*kpg(1)+gprimd(2,2)*kpg(2)+gprimd(2,3)*kpg(3)
180 17434112 : zz=gprimd(3,1)*kpg(1)+gprimd(3,2)*kpg(2)+gprimd(3,3)*kpg(3)
181 17434112 : rr=sqrt(xx**2+yy**2+zz**2)
182 :
183 : ! Continue only for k+G<>0
184 17564648 : if (rr>tol) then
185 :
186 : ! Determine theta and phi
187 17433448 : cphi=one
188 17433448 : sphi=zero
189 17433448 : ctheta=zz/rr
190 17433448 : stheta=sqrt(abs((one-ctheta)*(one+ctheta)))
191 17433448 : if (stheta>tol) then
192 17419898 : cphi=xx/(rr*stheta)
193 17419898 : sphi=yy/(rr*stheta)
194 : end if
195 47692326 : do mm=1,mpsang-1
196 30258878 : rphase(mm)=dreal(dcmplx(cphi,sphi)**mm)
197 47692326 : iphase(mm)=aimag(dcmplx(cphi,sphi)**mm)
198 : end do
199 :
200 : ! Determine gradients of theta and phi
201 17433448 : if (optder/=0) then
202 8985873 : dtheta(1)=ctheta*cphi
203 8985873 : dtheta(2)=ctheta*sphi
204 8985873 : dtheta(3)=-stheta
205 8985873 : dphi(1)=-sphi
206 8985873 : dphi(2)=cphi
207 8985873 : dphi(3)=zero
208 : end if
209 :
210 : ! COMPUTE Ylm(K)
211 : ! ============================================
212 17433448 : if (optder>=0) then
213 : ! Loop over angular momentum l
214 47494006 : do ilang=2,mpsang
215 30156924 : ll=ilang-1
216 30156924 : l0=ll**2+ll+1
217 30156924 : fact=1._dp/real(ll*(ll+1),dp)
218 30156924 : ylmcst=sqrt(real(2*ll+1,dp)/four_pi)
219 : ! Special case m=0
220 30156924 : ylm(ikg+ipw,l0)=ylmcst*ass_leg_pol(ll,0,ctheta)
221 : ! Compute for m>0
222 30156924 : onem=one
223 93274342 : do mm=1,ll
224 45780336 : onem=-onem
225 45780336 : work1=ylmcst*sqrt(fact)*onem*ass_leg_pol(ll,mm,ctheta)*sqrt(2._dp)
226 45780336 : ylm(ikg+ipw,l0+mm)=work1*rphase(mm)
227 45780336 : ylm(ikg+ipw,l0-mm)=work1*iphase(mm)
228 75937260 : if (mm/=ll) fact=fact/real((ll+mm+1)*(ll-mm),dp)
229 : end do ! End loop over m
230 : end do ! End loop over l
231 : end if
232 :
233 : ! COMPUTE dYlm/dKi
234 : ! ============================================
235 17433448 : if (optder/=0) then
236 : ! Loop over angular momentum l
237 24006819 : do ilang=2,mpsang
238 15020946 : ll=ilang-1
239 15020946 : l0=ll**2+ll+1
240 15020946 : fact=1._dp/real(ll*(ll+1),dp)
241 15020946 : ylmcst=sqrt(real(2*ll+1,dp)/four_pi)/rr
242 : ! === Special case m=0 ===
243 : ! 1-compute gradients in cartesian coordinates
244 15020946 : work1=ylmcst*plm_dtheta(ll,0,ctheta)
245 60083784 : ylmgr_cart(1:3,1)=work1*dtheta(1:3)
246 : ! 2-Transfer gradients into reduced coordinates
247 60083784 : do ii=1,3
248 : ylmgr_red(ii,1)=(rprimd(1,ii)*ylmgr_cart(1,1)+&
249 : & rprimd(2,ii)*ylmgr_cart(2,1)+&
250 60083784 : & rprimd(3,ii)*ylmgr_cart(3,1))
251 : end do
252 : ! 3-Store gradients
253 60083784 : ylm_gr(ikg+ipw,1:3,l0) =ylmgr_red(1:3,1)
254 : ! === Compute for m>0 ===
255 15020946 : onem=one
256 45527535 : do mm=1,ll
257 21520716 : onem=-onem
258 : ! 1-compute gradients in cartesian coordinates
259 21520716 : work1=ylmcst*sqrt(fact)*onem*plm_dtheta(ll,mm,ctheta)*sqrt(2._dp)
260 21520716 : work2=ylmcst*sqrt(fact)*onem*plm_dphi (ll,mm,ctheta)*sqrt(2._dp)
261 86082864 : ylmgr_cart(1:3,1)=rphase(mm)*work1*dtheta(1:3)-iphase(mm)*work2*dphi(1:3)
262 86082864 : ylmgr_cart(1:3,2)=iphase(mm)*work1*dtheta(1:3)+rphase(mm)*work2*dphi(1:3)
263 : ! 2-Transfer gradients into reduced coordinates
264 64562148 : do kk=1,2
265 193686444 : do ii=1,3
266 : ylmgr_red(ii,kk)=(rprimd(1,ii)*ylmgr_cart(1,kk)+&
267 : & rprimd(2,ii)*ylmgr_cart(2,kk)+&
268 172165728 : & rprimd(3,ii)*ylmgr_cart(3,kk))
269 : end do
270 : end do
271 : ! 3-Store gradients
272 86082864 : ylm_gr(ikg+ipw,1:3,l0+mm) =ylmgr_red(1:3,1)
273 86082864 : ylm_gr(ikg+ipw,1:3,l0-mm) =ylmgr_red(1:3,2)
274 36541662 : if (mm/=ll) fact=fact/real((ll+mm+1)*(ll-mm),dp)
275 : end do ! End loop over m
276 : end do ! End loop over l
277 : end if
278 :
279 : ! COMPUTE d2Ylm/dKidKj
280 : ! ============================================
281 17433448 : if (optder==2) then
282 4021783 : call plm_coeff(blm,mpsang,ctheta)
283 : ! Loop over angular momentum l
284 11818557 : do ilang=2,mpsang
285 7796774 : ll=ilang-1
286 7796774 : l0=ll**2+ll+1
287 7796774 : fact=1._dp/real(ll*(ll+1),dp)
288 7796774 : ylmcst=sqrt(real(2*ll+1,dp)/four_pi)/(rr**2)
289 : ! === Special case m=0 ===
290 : ! 1-compute gradients in cartesian coordinates
291 7796774 : ylmgr2_cart(1,1,1)=ylmcst*(-blm(3,l0)*sphi*sphi+blm(4,l0)*cphi*cphi)
292 7796774 : ylmgr2_cart(2,2,1)=ylmcst*(-blm(3,l0)*cphi*cphi+blm(4,l0)*sphi*sphi)
293 7796774 : ylmgr2_cart(3,3,1)=ylmcst*blm(1,l0)
294 7796774 : ylmgr2_cart(3,1,1)=ylmcst*blm(2,l0)*cphi
295 7796774 : ylmgr2_cart(3,2,1)=ylmcst*blm(2,l0)*sphi
296 7796774 : ylmgr2_cart(2,1,1)=ylmcst*(blm(3,l0)+blm(4,l0))*sphi*cphi
297 7796774 : ylmgr2_cart(1,3,1)=ylmgr2_cart(3,1,1)
298 7796774 : ylmgr2_cart(1,2,1)=ylmgr2_cart(2,1,1)
299 7796774 : ylmgr2_cart(2,3,1)=ylmgr2_cart(3,2,1)
300 : ! 2-Transfer gradients into reduced coordinates
301 31187096 : do jj=1,3
302 101358062 : do ii=1,3
303 : ylmgr2_tmp(ii,jj)=(rprimd(1,jj)*ylmgr2_cart(1,ii,1)+&
304 : & rprimd(2,jj)*ylmgr2_cart(2,ii,1)+&
305 93561288 : & rprimd(3,jj)*ylmgr2_cart(3,ii,1))
306 : end do
307 : end do
308 54577418 : do ii=1,6
309 46780644 : ia=alpha(ii);ib=beta(ii)
310 : ylmgr_red(ii,1)=(rprimd(1,ia)*ylmgr2_tmp(1,ib)+&
311 : & rprimd(2,ia)*ylmgr2_tmp(2,ib)+&
312 54577418 : & rprimd(3,ia)*ylmgr2_tmp(3,ib))
313 : end do
314 54577418 : ylm_gr(ikg+ipw,4:9,l0) =ylmgr_red(1:6,1)
315 : ! === Compute for m>0 ===
316 7796774 : onem=one
317 23720694 : do mm=1,ll
318 11902137 : onem=-onem;ylmcst2=ylmcst*sqrt(fact)*sqrt(two)
319 : ylmgr2_cart(1,1,1)=ylmcst2*((-blm(3,l0+mm)*sphi*sphi+blm(4,l0+mm)*cphi*cphi)*rphase(mm)-&
320 11902137 : & blm(5,l0+mm)*2.d0*cphi*sphi*mm*iphase(mm))
321 : ylmgr2_cart(1,1,2)=ylmcst2*((-blm(3,l0+mm)*sphi*sphi+blm(4,l0+mm)*cphi*cphi)*iphase(mm)+&
322 11902137 : & blm(5,l0+mm)*2.d0*cphi*sphi*mm*rphase(mm))
323 : ylmgr2_cart(2,2,1)=ylmcst2*((-blm(3,l0+mm)*cphi*cphi+blm(4,l0+mm)*sphi*sphi)*rphase(mm)+&
324 11902137 : & blm(5,l0+mm)*2.d0*cphi*sphi*mm*iphase(mm))
325 : ylmgr2_cart(2,2,2)=ylmcst2*((-blm(3,l0+mm)*cphi*cphi+blm(4,l0+mm)*sphi*sphi)*iphase(mm)-&
326 11902137 : & blm(5,l0+mm)*2.d0*cphi*sphi*mm*rphase(mm))
327 11902137 : ylmgr2_cart(3,3,1)=ylmcst2*blm(1,l0+mm)*rphase(mm)
328 11902137 : ylmgr2_cart(3,3,2)=ylmcst2*blm(1,l0+mm)*iphase(mm)
329 : ylmgr2_cart(3,1,1)=ylmcst2*(blm(2,l0+mm)*cphi*rphase(mm)-&
330 11902137 : & mm*iphase(mm)*sphi*onem*plm_dtheta(ll,mm,ctheta))
331 : ylmgr2_cart(3,1,2)=ylmcst2*(blm(2,l0+mm)*cphi*iphase(mm)+&
332 11902137 : & mm*rphase(mm)*sphi*onem*plm_dtheta(ll,mm,ctheta))
333 : ylmgr2_cart(3,2,1)=ylmcst2*(blm(2,l0+mm)*sphi*rphase(mm)+&
334 11902137 : & mm*iphase(mm)*cphi*onem*plm_dtheta(ll,mm,ctheta))
335 : ylmgr2_cart(3,2,2)=ylmcst2*(blm(2,l0+mm)*sphi*iphase(mm)-&
336 11902137 : & mm*rphase(mm)*cphi*onem*plm_dtheta(ll,mm,ctheta))
337 : ylmgr2_cart(2,1,1)=ylmcst2*((blm(3,l0+mm)+blm(4,l0+mm))*sphi*cphi*rphase(mm)-&
338 11902137 : & blm(5,l0+mm)*(sphi*sphi-cphi*cphi)*mm*iphase(mm))
339 : ylmgr2_cart(2,1,2)=ylmcst2*((blm(3,l0+mm)+blm(4,l0+mm))*sphi*cphi*iphase(mm)+&
340 11902137 : & blm(5,l0+mm)*(sphi*sphi-cphi*cphi)*mm*rphase(mm))
341 35706411 : ylmgr2_cart(1,3,:)=ylmgr2_cart(3,1,:)
342 35706411 : ylmgr2_cart(1,2,:)=ylmgr2_cart(2,1,:)
343 35706411 : ylmgr2_cart(2,3,:)=ylmgr2_cart(3,2,:)
344 : ! 2-Transfer gradients into reduced coordinates
345 35706411 : do kk=1,2
346 95217096 : do jj=1,3
347 309455562 : do ii=1,3
348 : ylmgr2_tmp(ii,jj)=(rprimd(1,jj)*ylmgr2_cart(1,ii,kk)+&
349 : & rprimd(2,jj)*ylmgr2_cart(2,ii,kk)+&
350 285651288 : & rprimd(3,jj)*ylmgr2_cart(3,ii,kk))
351 : end do
352 : end do
353 178532055 : do ii=1,6
354 142825644 : ia=alpha(ii);ib=beta(ii)
355 : ylmgr_red(ii,kk)=(rprimd(1,ia)*ylmgr2_tmp(1,ib)+&
356 : & rprimd(2,ia)*ylmgr2_tmp(2,ib)+&
357 166629918 : & rprimd(3,ia)*ylmgr2_tmp(3,ib))
358 : end do
359 : end do
360 83314959 : ylm_gr(ikg+ipw,4:9,l0+mm) =ylmgr_red(1:6,1)
361 83314959 : ylm_gr(ikg+ipw,4:9,l0-mm) =ylmgr_red(1:6,2)
362 19698911 : if (mm/=ll) fact=fact/real((ll+mm+1)*(ll-mm),dp)
363 : end do ! End loop over m
364 : end do ! End loop over l
365 : end if
366 :
367 : ! End condition r<>0
368 : end if
369 :
370 : ! End loop over k+G
371 : end do
372 :
373 : ! End condition l<>0
374 : end if
375 :
376 130749 : ABI_FREE(kg_k)
377 :
378 170471 : ikg=ikg+npw_k
379 : end do ! End Loop over k-points
380 :
381 : !Release the temporary memory
382 : !Allocate some memory
383 8420 : if (optder/=0) then
384 3679 : ABI_FREE(ylmgr_cart)
385 : end if
386 8420 : if (optder/=0.and.optder/=2) then
387 2993 : ABI_FREE(ylmgr_red)
388 : end if
389 8420 : if (optder==2) then
390 686 : ABI_FREE(ylmgr2_cart)
391 686 : ABI_FREE(ylmgr2_tmp)
392 686 : ABI_FREE(ylmgr_red)
393 686 : ABI_FREE(blm)
394 : end if
395 :
396 8420 : end subroutine initylmg
397 : !!***
398 :
399 : !!****f* ABINIT/initylmg_k
400 : !! NAME
401 : !! initylmg_k
402 : !!
403 : !! FUNCTION
404 : !! Simplified interface to compute Ylm for a single k-point.
405 : !! See initylmg for the the meaning of the input variables.
406 : !!
407 : !! SOURCE
408 :
409 951 : subroutine initylmg_k(npw_k, mpsang, optder, rprimd, gprimd, kpt, kg_k, ylm_k, ylm_gr_k)
410 :
411 : !Arguments ------------------------------------
412 : !scalars
413 : integer,intent(in) :: mpsang, npw_k, optder
414 : !arrays
415 : real(dp),intent(in) :: kpt(3)
416 : integer,intent(in) :: kg_k(3,npw_k)
417 : real(dp),intent(in) :: gprimd(3,3), rprimd(3,3)
418 : real(dp),intent(out) :: ylm_k(npw_k, mpsang*mpsang)
419 : real(dp),intent(out) :: ylm_gr_k(npw_k, 3+6*(optder/2), mpsang*mpsang)
420 :
421 : !Local variables ------------------------------
422 : !scalars
423 : integer,parameter :: nkpt_1 = 1, nsppol_1 = 1
424 : integer :: npwarr__(nkpt_1), nband__(nkpt_1 * nsppol_1)
425 : real(dp) :: kptns__(3,nkpt_1)
426 951 : type(MPI_type) :: seq_mpi_enreg
427 : !*****************************************************************
428 :
429 951 : call initmpi_seq(seq_mpi_enreg)
430 951 : npwarr__(1) = npw_k
431 951 : kptns__(:,1) = kpt
432 1902 : nband__ = 1 ! Not used in sequential
433 :
434 : call initylmg(gprimd, kg_k, kptns__, nkpt_1, seq_mpi_enreg, mpsang, npw_k, &
435 951 : nband__, nkpt_1, npwarr__, nsppol_1, optder, rprimd, ylm_k, ylm_gr_k)
436 :
437 951 : call destroy_mpi_enreg(seq_mpi_enreg)
438 :
439 951 : end subroutine initylmg_k
440 : !!***
441 :
442 : end module m_initylmg
443 : !!***
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