Line data Source code
1 : !!****m* ABINIT/m_pawtab
2 : !! NAME
3 : !! m_pawtab
4 : !!
5 : !! FUNCTION
6 : !! This module contains the definition of the pawtab_type structured datatype,
7 : !! as well as related functions and methods.
8 : !! pawtab_type variables define TABulated data for PAW (from pseudopotential)
9 : !!
10 : !! COPYRIGHT
11 : !! Copyright (C) 2013-2026 ABINIT group (MT)
12 : !! This file is distributed under the terms of the
13 : !! GNU General Public License, see ~abinit/COPYING
14 : !! or http://www.gnu.org/copyleft/gpl.txt .
15 : !!
16 : !! NOTES
17 : !! FOR DEVELOPPERS: in order to preserve the portability of libPAW library,
18 : !! please consult ~abinit/src/??_libpaw/libpaw-coding-rules.txt
19 : !!
20 : !! SOURCE
21 :
22 : #include "libpaw.h"
23 :
24 : MODULE m_pawtab
25 :
26 : USE_DEFS
27 : USE_MSG_HANDLING
28 : USE_MPI_WRAPPERS
29 : USE_MEMORY_PROFILING
30 :
31 : implicit none
32 :
33 : private
34 : !!***
35 :
36 : !----------------------------------------------------------------------
37 :
38 : !!****t* m_pawtab/wvlpaw_rholoc_type
39 : !! NAME
40 : !! wvlpaw_rholoc_type
41 : !!
42 : !! FUNCTION
43 : !! Objects for WVL+PAW
44 : !!
45 : !! SOURCE
46 :
47 : type,public :: wvlpaw_rholoc_type
48 :
49 : integer :: msz
50 : ! mesh size
51 :
52 : real(dp),allocatable :: d(:,:)
53 : ! local rho and derivatives
54 :
55 : real(dp),allocatable :: rad(:)
56 : ! radial mesh
57 :
58 : end type wvlpaw_rholoc_type
59 :
60 : public :: wvlpaw_rholoc_free ! Free memory
61 : public :: wvlpaw_rholoc_nullify ! Nullify content
62 : !!***
63 :
64 : !----------------------------------------------------------------------
65 :
66 : !!****t* m_pawtab/wvlpaw_type
67 : !! NAME
68 : !! wvlpaw_type
69 : !!
70 : !! FUNCTION
71 : !! Objects for WVL+PAW
72 : !!
73 : !! SOURCE
74 :
75 : type,public :: wvlpaw_type
76 :
77 : ! WARNING : if you modify this datatype, please check whether there might be creation/destruction/copy routines,
78 : ! declared in another part of ABINIT, that might need to take into account your modification.
79 :
80 : !Integer scalars
81 :
82 : integer :: npspcode_init_guess
83 : ! This is for the PAW-WVL case, only for the initial guess
84 :
85 : integer :: ptotgau
86 : ! total number of complex gaussians
87 : ! for tproj
88 :
89 : integer,allocatable :: pngau(:)
90 : ! number of complex gaussians per basis element
91 : ! for tproj
92 :
93 : !Real pointers
94 :
95 : real(dp),allocatable :: parg(:,:)
96 : !argument of Gaussians
97 :
98 : real(dp),allocatable :: pfac(:,:)
99 : !factors of Gaussians
100 :
101 : !Other scalars
102 :
103 : type(wvlpaw_rholoc_type) :: rholoc
104 : ! local density
105 : ! d(:,1): local rho
106 : ! d(:,2): local rho 2nd-derivative
107 : ! d(:,3): local pot
108 : ! d(:,4): local pot 2nd-derivative
109 :
110 : end type wvlpaw_type
111 :
112 : public :: wvlpaw_allocate ! Allocate memory
113 : public :: wvlpaw_free ! Free memory
114 : public :: wvlpaw_nullify
115 : !!***
116 :
117 : !----------------------------------------------------------------------
118 :
119 : !!****t* m_pawtab/pawtab_type
120 : !! NAME
121 : !! pawtab_type
122 : !!
123 : !! FUNCTION
124 : !! This structured datatype contains TABulated data for PAW (from pseudopotential)
125 : !! used in PAW calculations.
126 : !!
127 : !! SOURCE
128 :
129 : type,public :: pawtab_type
130 :
131 : ! WARNING : if you modify this datatype, please check whether there might be creation/destruction/copy routines,
132 : ! declared in another part of ABINIT, that might need to take into account your modification.
133 :
134 : !Integer scalars
135 :
136 : integer :: add_core_energy
137 : ! Flag controling addition of core energies in total energy
138 : ! add_core_energy=0 ; do not add core energy to PAW energy
139 : ! add_core_energy=1 ; add core energy to PAW energy
140 :
141 : integer :: basis_size
142 : ! Number of elements for the paw nl basis on the considered atom type
143 :
144 : integer :: has_coretau
145 : ! Flag controling use of core kinetic energy density (AE and pseudo)
146 : ! if 1, [t]coretau() is allocated.
147 : ! if 2, [t]coretau() is computed and stored.
148 :
149 : integer :: has_fock
150 : ! if 1, onsite matrix elements of the core-valence Fock operator are allocated
151 : ! if 2, onsite matrix elements of the core-valence Fock operator are computed and stored
152 :
153 : integer :: has_kij
154 : ! if 1, onsite matrix elements of the kinetic operator are allocated
155 : ! if 2, onsite matrix elements of the kinetic operator are computed and stored
156 :
157 : integer :: has_shapefncg
158 : ! if 1, the spherical Fourier transforms of the radial shape functions are allocated
159 : ! if 2, the spherical Fourier transforms of the radial shape functions are computed and stored
160 :
161 : integer :: has_nabla
162 : ! if 1, onsite matrix elements of the nabla operator are allocated.
163 : ! if 2, onsite matrix elements of the nabla operator are computed and stored.
164 : ! if 3, onsite matrix elements of the nabla operator between valence and core states are computed and stored.
165 : ! if 4, onsite matrix elements of the nabla operator between valence and core spinor states are are computed and stored.
166 :
167 : integer :: has_nablaphi
168 : ! if 1, nablaphi are allocated
169 : ! if 2, nablaphi are computed for MetaGGA and stored.
170 :
171 : integer :: has_tproj
172 : ! Flag controling use of projectors in real space (0 if tnval is unknown)
173 : ! if 1, tproj() is allocated.
174 : ! if 2, tproj() is computed and stored.
175 :
176 : integer :: has_tvale
177 : ! Flag controling use of pseudized valence density (0 if tnval is unknown)
178 : ! if 1, tvalespl() is allocated.
179 : ! if 2, tvalespl() is computed and stored.
180 :
181 : integer :: has_vhtnzc
182 : ! if 1, space for vhtnzc is allocated
183 : ! if 2, vhtnzc has been read from PAW file and stored
184 :
185 : integer :: has_vhnzc
186 : ! if 1, space for vhnzc is allocated
187 : ! if 2, vhnzc has been computed and stored
188 :
189 : integer :: has_vminushalf
190 : ! has_vminushalf=0 ; vminushal is not allocated
191 : ! has_vminushalf=1 ; vminushal is not allocated and stored
192 :
193 : integer :: has_wvl
194 : ! if 1, data for wavelets (pawwvl) are allocated
195 : ! if 2, data for wavelets (pawwvl) are computed and stored
196 :
197 : integer :: ij_proj
198 : ! Number of (i,j) elements for the orbitals on which U acts (PAW+U only)
199 : ! on the considered atom type (ij_proj=1 (1 projector), 3 (2 projectors)...)
200 : ! Also used for local exact-exchange
201 :
202 : integer :: ij_size
203 : ! Number of (i,j) elements for the symetric paw basis
204 : ! on the considered atom type (ij_size=basis_size*(basis_size+1)/2)
205 :
206 : integer :: lcut_size
207 : ! Maximum value of l+1 leading to non zero Gaunt coeffs
208 : ! modified by dtset%pawlcutd
209 : ! lcut_size=min(2*l_max,dtset%pawlcutd)+1
210 :
211 : integer :: l_size
212 : ! Maximum value of l+1 leading to non zero Gaunt coeffs
213 : ! l_size=2*l_max-1
214 :
215 : integer :: lexexch
216 : ! lexexch gives l on which local exact-exchange is applied for a given type of atom.
217 :
218 : integer :: lmn_size
219 : ! Number of (l,m,n) elements for the paw basis
220 :
221 : integer :: lmn2_size
222 : ! lmn2_size=lmn_size*(lmn_size+1)/2
223 : ! where lmn_size is the number of (l,m,n) elements for the paw basis
224 :
225 : integer :: lmnmix_sz
226 : ! lmnmix_sz=number of klmn=(lmn,lmn_prime) verifying l<=lmix and l_prime<=lmix
227 :
228 : integer :: lpawu
229 : ! lpawu gives l on which U is applied for a given type of atom.
230 :
231 : integer :: nproju
232 : ! nproju is the number of projectors for orbitals on which paw+u acts.
233 : ! Also used for local exact-exchange
234 :
235 : integer :: option_interaction_pawu
236 : ! Option for interaction energy (PAW+U) in case of non-collinear magnetism:
237 : ! 1: E_int=-J/4.N.(N-2)
238 : ! 2: E_int=-J/2.(Nup.(Nup-1)+Ndn.(Ndn-1)) (Nup and Ndn are ill-defined)
239 : ! 3: E_int=-J/4.( N.(N-2) + mx^2 + my^2 + mz^2 )
240 :
241 : integer :: mesh_size
242 : ! Dimension of radial mesh for generic arrays contained in this pawtab datastructure
243 : ! The mesh is usually defined up to the PAW augmentation region boundary
244 : ! (+ a few additional points). May be different from pawrad%mesh_size
245 :
246 : integer :: core_mesh_size
247 : ! Dimension of radial mesh for core density
248 :
249 : integer :: coretau_mesh_size
250 : ! Dimension of radial mesh for core density
251 :
252 : integer :: vminus_mesh_size
253 : ! Dimension of radial mesh for vminushalf
254 :
255 : integer :: partialwave_mesh_size
256 : ! Dimension of radial mesh for partial waves (phi, tphi)
257 : ! May be different from pawrad%mesh_size and pawtab%mesh_size
258 :
259 : integer :: tnvale_mesh_size
260 : ! Dimension of radial mesh for tnvale
261 :
262 : integer :: mqgrid
263 : ! Number of points in the reciprocal space grid on which
264 : ! the radial functions (tcorespl, tvalespl...) are specified
265 : ! Same as psps%mqgrid_vl
266 :
267 : integer :: mqgrid_shp
268 : ! Number of points in the reciprocal space grid on which
269 : ! the radial shape functions (shapefncg) are given
270 :
271 : integer :: usespnorb
272 : ! usespnorb=0 ; no spin-orbit coupling
273 : ! usespnorb=1 ; spin-orbit coupling
274 :
275 : integer :: shape_lambda
276 : ! Lambda parameter in gaussian shapefunction (shape_type=2)
277 :
278 : integer :: shape_type
279 : ! Radial shape function type
280 : ! shape_type=-1 ; g(r)=numeric (read from psp file)
281 : ! shape_type= 1 ; g(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 if r<=rshp, zero if r>rshp
282 : ! shape_type= 2 ; g(r)=exp[-(r/sigma)**lambda]
283 : ! shape_type= 3 ; gl(r)=Alpha(1,l)*jl(q(1,l)*r)+Alpha(2,l)*jl(q(2,l)*r) for each l
284 :
285 : integer :: useexexch
286 : ! useexexch=0 ; do not use local exact-exchange
287 : ! useexexch=1 ; use local exact-exchange
288 :
289 : integer :: usepawu
290 : ! usepawu= 0 ; do not use PAW+U formalism
291 : ! usepawu= 1 ; use PAW+U formalism (Full localized limit)
292 : ! usepawu= 2 ; use PAW+U formalism (Around Mean Field)
293 : ! usepawu= 3 ; use PAW+U formalism (Around Mean Field) - Alternative
294 : ! usepawu= 4 ; use PAW+U formalism (FLL) without polarization in the XC
295 : ! usepawu=-1 ; use PAW+U formalism (FLL) - No use of the occupation matrix - Experimental
296 : ! usepawu=-2 ; use PAW+U formalism (AMF) - No use of the occupation matrix - Experimental
297 : ! usepawu=-4 ; use PAW+U formalism (FLL) without polarization in the XC - No use of the occupation matrix - Experimental
298 : ! usepawu=10 ; use PAW+U within DMFT
299 : ! usepawu=14 ; use PAW+U within DMFT without polarization in the XC
300 :
301 : integer :: usepotzero
302 : ! usepotzero=0 if it is the Kresse-Joubert convention
303 : ! usepotzero=1 if it is the new convention
304 : ! usepotzero=2 if it is the PWscf convention
305 :
306 : integer :: usetcore
307 : ! Flag controling use of pseudized core density (0 if tncore=zero)
308 :
309 : integer :: usexcnhat
310 : ! 0 if compensation charge density is not included in XC terms
311 : ! 1 if compensation charge density is included in XC terms
312 :
313 : !Real (real(dp)) scalars
314 :
315 : real(dp) :: beta
316 : ! contains the integral of the difference between vH[nZc] and vH[tnZc]
317 :
318 : real(dp) :: dncdq0
319 : ! Gives 1/q d(tNcore(q))/dq for q=0
320 : ! (tNcore(q) = FT of pseudo core density)
321 :
322 : real(dp) :: d2ncdq0
323 : ! Gives contribution of d2(tNcore(q))/d2q for q=0
324 : ! \int{(16/15)*pi^5*n(r)*r^6* dr}
325 : ! (tNcore(q) = FT of pseudo core density)
326 :
327 : real(dp) :: dnvdq0
328 : ! Gives 1/q d(tNvale(q))/dq for q=0
329 : ! (tNvale(q) = FT of pseudo valence density)
330 :
331 : real(dp) :: dtaucdq0
332 : ! Gives 1/q d(tTAUcore(q))/dq for q=0
333 : ! (tTAUcore(q) = FT of pseudo core kinetic density)
334 :
335 : real(dp) :: ehnzc
336 : ! Hartree energy of core electrons + nucleus
337 :
338 : real(dp) :: eps
339 : ! Epsilon parameter for Yukawa potential (only used for the exact double counting)
340 :
341 : real(dp) :: ex_cc
342 : ! Exchange energy for the core-core interaction of the Fock operator
343 :
344 : real(dp) :: ekincore
345 : ! Kinetic energy for the core density
346 :
347 : real(dp) :: exccore
348 : ! Exchange-correlation energy for the core density
349 :
350 : real(dp) :: sxccore=zero
351 : ! Exchange-correlation entropy for the core density
352 :
353 : real(dp) :: exchmix
354 : ! mixing of exact exchange; default is 0.25 (PBE0)
355 :
356 : real(dp) :: f4of2_sla
357 : ! Ratio of Slater Integrals F4 and F2
358 :
359 : real(dp) :: f6of2_sla
360 : ! Ratio of Slater Integrals F6 and F4
361 :
362 : real(dp) :: jpawu
363 : ! Value of J parameter for paw+u for a given type.
364 :
365 : real(dp) :: lamb_shielding=0.0D0
366 : ! Lamb shielding used in NMR shielding calcs (see m_orbmag.F90)
367 :
368 : real(dp) :: lambda
369 : ! Lambda parameter for Yukawa potential (only used for the exact double counting)
370 :
371 : real(dp) :: rpaw
372 : ! Radius of PAW sphere
373 :
374 : real(dp) :: rshp
375 : ! Compensation charge radius (if r>rshp, g(r)=zero)
376 :
377 : real(dp) :: rcore
378 : ! Radius of core corrections (rcore >= rpaw)
379 :
380 : real(dp) :: rcoretau
381 : ! Radius of kinetic core corrections (rcoretau >= rpaw)
382 :
383 : real(dp) :: shape_sigma
384 : ! Sigma parameter in gaussian shapefunction (shape_type=2)
385 :
386 : real(dp) :: upawu
387 : ! Value of U parameter for paw+u for a given type.
388 :
389 : !Objects
390 : type(wvlpaw_type), pointer :: wvl
391 : !variable containing objects needed
392 : !for wvl+paw implementation
393 : !Warning: it is a pointer; it has to be allocated before use
394 :
395 : !Integer arrays
396 :
397 : integer, allocatable :: indklmn(:,:)
398 : ! indklmn(8,lmn2_size)
399 : ! Array giving klm, kln, abs(il-jl), (il+jl), ilm and jlm, ilmn and jlmn for each klmn=(ilmn,jlmn)
400 : ! Note: ilmn=(il,im,in) and ilmn<=jlmn
401 :
402 : integer, allocatable :: indlmn(:,:)
403 : ! indlmn(6,lmn_size)
404 : ! For each type of psp,
405 : ! array giving l,m,n,lm,ln,spin for i=lmn (if useylm=1)
406 :
407 : integer, allocatable :: klmntomn(:,:)
408 : ! klmntomn(4,lmn2_size)
409 : ! Array giving im, jm ,in, and jn for each klmn=(ilmn,jlmn)
410 : ! Note: ilmn=(il,im,in) and ilmn<=jlmn
411 : ! NB: klmntomn is an application and not a bijection
412 :
413 : integer, allocatable :: kmix(:)
414 : ! kmix(lmnmix_sz)
415 : ! Indirect array selecting the klmn=(lmn,lmn_prime) verifying l<=lmix and l_prime<=lmix
416 :
417 : integer, allocatable :: lnproju(:)
418 : ! lnproju(nproju) gives ln (index for phi) for each projectors on which U acts (PAW+U only)
419 : ! nproju is 1 or 2 and is the number of projectors for correlated orbitals
420 : ! Also used for local exact-exchange
421 :
422 : integer, allocatable :: orbitals(:)
423 : ! (basis_size)
424 : ! gives the l quantum number per basis element
425 :
426 : !Real (real(dp)) arrays
427 :
428 : real(dp), allocatable :: coredens(:)
429 : ! coredens(mesh_size)
430 : ! Gives the core density of the atom
431 :
432 : real(dp), allocatable :: coretau(:)
433 : ! coretau(mesh_size)
434 : ! Gives the kinetic energy density of the atom
435 :
436 : real(dp), allocatable :: dij0(:)
437 : ! dij0(lmn2_size)
438 : ! Part of the Dij term (non-local operator) completely
439 : ! calculated in the atomic data part
440 :
441 : real(dp), allocatable :: dltij(:)
442 : ! dltij(lmn2_size)
443 : ! Factor used to compute sums over klmn=(ilmn,jlmn)
444 : ! ((ilmn,ilmn) term has to be added once)
445 : ! dltij(klmn)=1 if ilmn=jlmn, else dltij(klmn)=2
446 :
447 : real(dp), allocatable :: dshpfunc(:,:,:)
448 : ! shapefunc(mesh_size,l_size,4)
449 : ! Gives the 4 first derivatives of radial shape function
450 : ! for each l component; used only if shape_type=-1
451 :
452 : real(dp), allocatable :: eijkl(:,:)
453 : ! eijkl(lmn2_size,lmn2_size)
454 : ! Hartree kernel for the on-site terms (E_hartree=Sum_ijkl[rho_ij rho_kl e_ijkl])
455 : ! Used for Hartree and/or Fock contributions
456 :
457 : real(dp), allocatable :: eijkl_sr(:,:)
458 : ! eijkl_sr(lmn2_size,lmn2_size)
459 : ! Screened Hartree kernel for the on-site terms (E_hartree=Sum_ijkl[rho_ij rho_kl e_ijkl_sr])
460 : ! Used for screened Fock contributions
461 :
462 : real(dp), allocatable :: euijkl(:,:,:,:,:)
463 : ! euijkl(3,lmn_size,lmn_size,lmn_size,lmn_size)
464 : ! PAW+U kernel for the on-site terms ( E_PAW+U = 0.5 * Sum_ijkl Sum_s1s2 [rho_ij^s1 rho_kl^s2 euijkl(s1,s2)] )
465 : ! Contrary to eijkl and eijkl_sr, euijkl is not invariant with respect to the permutations i <--> j or k <--> l
466 : ! However, it is still invariant with respect to the permutation i,k <--> j,l, see pawpuxinit.F90
467 : ! Also, it depends on two spin indexes
468 : ! Used for PAW+U contributions
469 :
470 : real(dp), allocatable :: euij_fll(:)
471 : ! euij_fll(lmn2_size)
472 : ! Double counting part of the PAW+U kernel in the "fully localized limit".This term is only linear with respect to rho_ij,
473 : ! while euijkl is quadratic.
474 : ! Used for PAW+U contributions
475 :
476 : real(dp), allocatable :: ex_cvij(:)
477 : ! ex_cvij(lmn2_size))
478 : ! Onsite exact_exchange matrix elements for core-valence interactions of the Fock operator
479 :
480 : real(dp), allocatable :: fk(:,:)
481 : ! fk(6,4)
482 : ! Slater integrals used for local exact exchange
483 :
484 : real(dp), allocatable :: gammaij(:)
485 : ! gammaij(lmn2_size)
486 : ! background contribution from the densities
487 :
488 : real(dp), allocatable :: gnorm(:)
489 : ! gnorm(l_size)
490 : ! Give the the normalization factor of each radial shape function
491 :
492 : real(dp), allocatable :: kij(:)
493 : ! kij(lmn2_size))
494 : ! Onsite matrix elements <phi|\kinetic|phj>-<tphi|\kinetic|tphj>
495 :
496 : real(dp), allocatable :: nabla_ij(:,:,:)
497 : ! nabla_ij(3,lmn_size,lmn_size)
498 : ! Onsite matrix elements <phi|\nabla|phj>-<tphi|\nabla|tphj>
499 :
500 : real(dp), allocatable :: nabla_im_ij(:,:,:)
501 : ! nabla_im_ij(3,lmn_size,lmn_size)
502 : ! Imaginary part of onsite matrix elements <phi|\nabla|phj>-<tphi|\nabla|tphj>
503 : ! Used in case of core spinor wave functions
504 :
505 : real(dp), allocatable :: nablaphi(:,:)
506 : ! nablaphi(partialwave_mesh_size, basis_size)
507 : ! store the results of dphi/dr-(1/r)phi
508 :
509 : real(dp), allocatable :: phi(:,:)
510 : ! phi(partialwave_mesh_size, basis_size)
511 : ! Gives the paw electron wavefunctions on the radial grid
512 :
513 : real(dp), allocatable :: phiphj(:,:)
514 : ! phiphj(mesh_size,ij_size)
515 : ! Useful product Phi(:,i)*Phi(:,j)
516 :
517 : real(dp), allocatable :: phiphjint(:)
518 : ! phiphjint(ij_proj)
519 : ! Integration of Phi(:,i)*Phi(:,j) for DFT+U/local exact-exchange occupation matrix
520 :
521 : real(dp), allocatable :: ph0phiint(:)
522 : ! ph0phjint(ij_proj)
523 : ! Integration of Phi(:,1)*Phi(:,j) for LDA+DMFT projections
524 :
525 : real(dp), allocatable :: proj(:)
526 : ! proj(mesh_size)
527 : ! non-normalized DMFT orbital
528 :
529 : real(dp), allocatable :: proj2(:)
530 : ! proj2(mesh_size)
531 : ! square of the normalized DMFT orbital
532 :
533 : real(dp), allocatable :: qgrid_shp(:)
534 : ! qgrid_shp(mqgrid_shp)
535 : ! Grid of points in reciprocal space on which the shape functions are given
536 :
537 : real(dp), allocatable :: qijl(:,:)
538 : ! qijl(l_size**2,lmn2_size)
539 : ! The qijl are the moments of the charge density difference between
540 : ! the AE and PS partial wave for each channel (i,j). They take part
541 : ! to the building of the compensation charge
542 :
543 : real(dp), allocatable :: rad_for_spline(:)
544 : ! rad_for_spline(mesh_size)
545 : ! Radial mesh used to spline quantities on radial mesh;
546 : ! Allocated and used only when
547 : ! shape_type=-1 (numerical shape function)
548 : ! or usedvloc=1 (use of vloc derivative)
549 :
550 : real(dp), allocatable :: rhoij0(:)
551 : ! rhoij0(lmn2_size)
552 : ! Initial guess for rhoij
553 :
554 : real(dp), allocatable :: shape_alpha(:,:)
555 : ! shape_alpha(2,l_size)
556 : ! Alpha_i parameters in Bessel shapefunctions (shape_type=3)
557 :
558 : real(dp), allocatable :: shape_q(:,:)
559 : ! shape_q(2,l_size)
560 : ! Q_i parameters in Bessel shapefunctions (shape_type=3)
561 :
562 : real(dp), allocatable :: shapefunc(:,:)
563 : ! shapefunc(mesh_size,l_size)
564 : ! Gives the normalized radial shape function for each l component
565 :
566 : real(dp), allocatable :: shapefncg(:,:,:)
567 : ! shapefncg(mqgrid_shp,2,l_size)
568 : ! Gives the spherical Fourier transform of the radial shape function
569 : ! for each l component (for each qgrid_shp(i)) + second derivative
570 :
571 : real(dp), allocatable :: sij(:)
572 : ! sij(lmn2_size)
573 : ! Nonlocal part of the overlap operator
574 :
575 : real(dp), allocatable :: tcoredens(:,:)
576 : ! tcoredens(core_mesh_size,1)
577 : ! Gives the pseudo core density of the atom
578 : ! In PAW+WVL:
579 : ! tcoredens(core_mesh_size,2:6)
580 : ! are the first to the fifth derivatives of the pseudo core density.
581 :
582 : real(dp), allocatable :: tcoretau(:)
583 : ! tcoretau(coretau_mesh_size)
584 : ! Gives the pseudo core kinetic energy density of the atom
585 :
586 : real(dp), allocatable :: tcorespl(:,:)
587 : ! tcorespl(mqgrid,2)
588 : ! Gives the pseudo core density in reciprocal space on a regular grid
589 :
590 : real(dp), allocatable :: tcoretauspl(:,:)
591 : ! tcoretauspl(mqgrid,2)
592 : ! Gives the pseudo kinetic core density in reciprocal space on a regular grid
593 :
594 : real(dp), allocatable :: tnablaphi(:,:)
595 : ! tphi(partialwave_mesh_size,basis_size)
596 : ! Gives, on the radial grid, the paw atomic pseudowavefunctions
597 :
598 : real(dp), allocatable :: tphi(:,:)
599 : ! tphi(partialwave_mesh_size,basis_size)
600 : ! Gives, on the radial grid, the paw atomic pseudowavefunctions
601 :
602 : real(dp), allocatable :: tphitphj(:,:)
603 : ! tphitphj(mesh_size,ij_size)
604 : ! Useful product tPhi(:,i)*tPhi(:,j)
605 :
606 : real(dp), allocatable :: tproj(:,:)
607 : ! non-local projectors
608 :
609 : real(dp), allocatable :: tvalespl(:,:)
610 : ! tvalespl(mqgrid,2)
611 : ! Gives the pseudo valence density in reciprocal space on a regular grid
612 :
613 : real(dp), allocatable :: Vee(:,:,:,:)
614 : ! PAW+U:
615 : ! Screened interaction matrix deduced from U and J parameters
616 : ! computed on the basis of orbitals on which U acts.
617 :
618 : real(dp), allocatable :: Vex(:,:,:,:,:)
619 : ! Local exact-exchange:
620 : ! Screened interaction matrix deduced from calculation of Slater integrals
621 : ! computed on the basis of orbitals on which local exact exchange acts.
622 :
623 : real(dp), allocatable :: vhtnzc(:)
624 : ! vhtnzc(mesh_size)
625 : ! Hartree potential for pseudized Zc density, v_H[\tilde{n}_{Zc}]
626 : ! read in from PAW file
627 :
628 : real(dp), allocatable :: VHnZC(:)
629 : ! VHnZC(mesh_size)
630 : ! Hartree potential for Zc density, v_H[n_{Zc}]
631 : ! constructed from core density in PAW file (see psp7in.F90)
632 :
633 : real(dp), allocatable :: vminushalf(:)
634 : ! vminushalf(mesh_size)
635 : ! External potential for LDA minus half calculation
636 : ! read in from PAW file
637 :
638 : real(dp), allocatable :: zioneff(:)
639 : ! zioneff(ij_proj)
640 : ! "Effective charge"*n "seen" at r_paw, deduced from Phi at r_paw, n:
641 : ! pricipal quantum number
642 : ! good approximation to model wave function outside PAW-sphere through
643 :
644 : end type pawtab_type
645 :
646 : public :: pawtab_free ! Free memory
647 : public :: pawtab_nullify ! Nullify content
648 : public :: pawtab_get_lsize ! Get the max. l for a product of 2 partial waves
649 : public :: pawtab_set_flags ! Set the value of the internal flags
650 : public :: pawtab_print ! Printout of the object
651 : public :: pawtab_bcast ! MPI broadcast the object
652 : !TODO: someone should implement a pawtab copy routine to get an independent identical copy of the object
653 :
654 : interface pawtab_nullify
655 : module procedure pawtab_nullify_0D
656 : module procedure pawtab_nullify_1D
657 : end interface pawtab_nullify
658 :
659 : interface pawtab_free
660 : module procedure pawtab_free_0D
661 : module procedure pawtab_free_1D
662 : end interface pawtab_free
663 :
664 : interface pawtab_set_flags
665 : module procedure pawtab_set_flags_0D
666 : module procedure pawtab_set_flags_1D
667 : end interface pawtab_set_flags
668 : !!***
669 :
670 : CONTAINS !===========================================================
671 : !!***
672 :
673 : !----------------------------------------------------------------------
674 :
675 : !!****f* m_pawtab/pawtab_nullify_0D
676 : !! NAME
677 : !! pawtab_nullify_0D
678 : !!
679 : !! FUNCTION
680 : !! Nullify pointers and flags in a pawtab structure
681 : !!
682 : !! SIDE EFFECTS
683 : !! Pawtab<type(pawtab_type)>=PAW arrays tabulated.
684 : !! Nullified in output
685 : !!
686 : !! SOURCE
687 :
688 1636 : subroutine pawtab_nullify_0D(Pawtab)
689 :
690 : !Arguments ------------------------------------
691 : !arrays
692 : type(Pawtab_type),intent(inout) :: Pawtab
693 :
694 : !Local variables-------------------------------
695 :
696 : ! *************************************************************************
697 :
698 : !@Pawtab_type
699 1636 : nullify(Pawtab%wvl)
700 :
701 : ! === Reset all flags and sizes ===
702 :
703 : !Flags controlling optional arrays
704 1636 : Pawtab%has_fock=0
705 1636 : Pawtab%has_kij=0
706 1636 : Pawtab%has_tproj=0
707 1636 : Pawtab%has_tvale=0
708 1636 : Pawtab%has_coretau=0
709 1636 : Pawtab%has_vhtnzc=0
710 1636 : Pawtab%has_vhnzc=0
711 1636 : Pawtab%has_vminushalf=0
712 1636 : Pawtab%has_nabla=0
713 1636 : Pawtab%has_nablaphi=0
714 1636 : Pawtab%has_shapefncg=0
715 1636 : Pawtab%has_wvl=0
716 1636 : Pawtab%add_core_energy=0
717 :
718 1636 : Pawtab%usetcore=0
719 1636 : Pawtab%usexcnhat=0
720 1636 : Pawtab%useexexch=0
721 1636 : Pawtab%usepawu=0
722 1636 : Pawtab%usepotzero=0
723 1636 : Pawtab%usespnorb=0
724 1636 : Pawtab%mqgrid=0
725 1636 : Pawtab%mqgrid_shp=0
726 :
727 1636 : Pawtab%basis_size=0
728 1636 : Pawtab%ij_proj=0
729 1636 : Pawtab%ij_size=0
730 1636 : Pawtab%lcut_size=0
731 1636 : Pawtab%l_size=0
732 1636 : Pawtab%lexexch=-1
733 1636 : Pawtab%lmn_size=0
734 1636 : Pawtab%lmn2_size=0
735 1636 : Pawtab%lmnmix_sz=0
736 1636 : Pawtab%lpawu=-1
737 1636 : Pawtab%nproju=0
738 1636 : Pawtab%option_interaction_pawu=0
739 1636 : Pawtab%mesh_size=0
740 1636 : Pawtab%partialwave_mesh_size=0
741 1636 : Pawtab%core_mesh_size=0
742 1636 : Pawtab%coretau_mesh_size=0
743 1636 : Pawtab%vminus_mesh_size=0
744 1636 : Pawtab%tnvale_mesh_size=0
745 1636 : Pawtab%shape_type=-10
746 :
747 1636 : end subroutine pawtab_nullify_0D
748 : !!***
749 :
750 : !----------------------------------------------------------------------
751 :
752 : !!****f* m_pawtab/pawtab_nullify_1D
753 : !! NAME
754 : !! pawtab_nullify_1D
755 : !!
756 : !! FUNCTION
757 : !! Nullify all pointers in an array of pawtab data structures
758 : !!
759 : !! SOURCE
760 :
761 2515 : subroutine pawtab_nullify_1D(Pawtab)
762 :
763 : !Arguments ------------------------------------
764 : type(pawtab_type),intent(inout) :: Pawtab(:)
765 :
766 : !Local variables-------------------------------
767 : integer :: ii,nn
768 :
769 : ! *************************************************************************
770 :
771 : !@pawtab_type
772 :
773 2515 : nn=size(Pawtab)
774 2515 : if (nn==0) return
775 :
776 2711 : do ii=1,nn
777 2711 : call pawtab_nullify_0D(Pawtab(ii))
778 : end do
779 :
780 : end subroutine pawtab_nullify_1D
781 : !!***
782 :
783 : !----------------------------------------------------------------------
784 :
785 : !!****f* m_pawtab/pawtab_free_0D
786 : !! NAME
787 : !! pawtab_free_0D
788 : !!
789 : !! FUNCTION
790 : !! Deallocate pointers and nullify flags in a pawtab structure
791 : !!
792 : !! SIDE EFFECTS
793 : !! Pawtab<type(pawtab_type)>=PAW arrays tabulated.
794 : !! All allocated arrays in Pawtab are deallocated
795 : !!
796 : !! SOURCE
797 :
798 2154 : subroutine pawtab_free_0D(Pawtab)
799 :
800 : !Arguments ------------------------------------
801 : !arrays
802 : type(Pawtab_type),intent(inout) :: Pawtab
803 :
804 : ! *************************************************************************
805 :
806 : !@Pawtab_type
807 :
808 2154 : if (allocated(Pawtab%indklmn)) then
809 739 : LIBPAW_DEALLOCATE(Pawtab%indklmn)
810 : end if
811 2154 : if (allocated(Pawtab%indlmn)) then
812 739 : LIBPAW_DEALLOCATE(Pawtab%indlmn)
813 : end if
814 2154 : if (allocated(Pawtab%klmntomn)) then
815 98 : LIBPAW_DEALLOCATE(Pawtab%klmntomn)
816 : end if
817 2154 : if (allocated(Pawtab%kmix)) then
818 721 : LIBPAW_DEALLOCATE(Pawtab%kmix)
819 : end if
820 2154 : if (allocated(Pawtab%lnproju)) then
821 98 : LIBPAW_DEALLOCATE(Pawtab%lnproju)
822 : end if
823 2154 : if (allocated(Pawtab%coredens)) then
824 721 : LIBPAW_DEALLOCATE(Pawtab%coredens)
825 : end if
826 2154 : if (allocated(Pawtab%coretau)) then
827 17 : LIBPAW_DEALLOCATE(Pawtab%coretau)
828 : end if
829 2154 : if (allocated(Pawtab%dij0)) then
830 1775 : LIBPAW_DEALLOCATE(Pawtab%dij0)
831 : end if
832 2154 : if (allocated(Pawtab%dltij)) then
833 721 : LIBPAW_DEALLOCATE(Pawtab%dltij)
834 : end if
835 2154 : if (allocated(Pawtab%dshpfunc)) then
836 3 : LIBPAW_DEALLOCATE(Pawtab%dshpfunc)
837 : end if
838 2154 : if (allocated(Pawtab%eijkl)) then
839 721 : LIBPAW_DEALLOCATE(Pawtab%eijkl)
840 : end if
841 2154 : if (allocated(Pawtab%eijkl_sr)) then
842 4 : LIBPAW_DEALLOCATE(Pawtab%eijkl_sr)
843 : end if
844 2154 : if (allocated(Pawtab%euijkl)) then
845 4 : LIBPAW_DEALLOCATE(Pawtab%euijkl)
846 : end if
847 2154 : if (allocated(Pawtab%euij_fll)) then
848 4 : LIBPAW_DEALLOCATE(Pawtab%euij_fll)
849 : end if
850 2154 : if (allocated(Pawtab%fk)) then
851 1 : LIBPAW_DEALLOCATE(Pawtab%fk)
852 : end if
853 2154 : if (allocated(Pawtab%gammaij)) then
854 2 : LIBPAW_DEALLOCATE(Pawtab%gammaij)
855 : end if
856 2154 : if (allocated(Pawtab%gnorm)) then
857 721 : LIBPAW_DEALLOCATE(Pawtab%gnorm)
858 : end if
859 2154 : if (allocated(Pawtab%ex_cvij)) then
860 358 : LIBPAW_DEALLOCATE(Pawtab%ex_cvij)
861 : end if
862 2154 : if (allocated(Pawtab%kij)) then
863 41 : LIBPAW_DEALLOCATE(Pawtab%kij)
864 : end if
865 2154 : if (allocated(Pawtab%nabla_ij)) then
866 6 : LIBPAW_DEALLOCATE(Pawtab%nabla_ij)
867 : end if
868 2154 : if (allocated(Pawtab%nabla_im_ij)) then
869 0 : LIBPAW_DEALLOCATE(Pawtab%nabla_im_ij)
870 : end if
871 2154 : if (allocated(Pawtab%nablaphi)) then
872 17 : LIBPAW_DEALLOCATE(Pawtab%nablaphi)
873 : end if
874 2154 : if (allocated(Pawtab%orbitals)) then
875 721 : LIBPAW_DEALLOCATE(Pawtab%orbitals)
876 : end if
877 2154 : if (allocated(Pawtab%phi)) then
878 739 : LIBPAW_DEALLOCATE(Pawtab%phi)
879 : end if
880 2154 : if (allocated(Pawtab%phiphj)) then
881 721 : LIBPAW_DEALLOCATE(Pawtab%phiphj)
882 : end if
883 2154 : if (allocated(Pawtab%phiphjint)) then
884 98 : LIBPAW_DEALLOCATE(Pawtab%phiphjint)
885 : end if
886 2154 : if (allocated(Pawtab%ph0phiint)) then
887 98 : LIBPAW_DEALLOCATE(Pawtab%ph0phiint)
888 : end if
889 2154 : if (allocated(Pawtab%proj)) then
890 40 : LIBPAW_DEALLOCATE(Pawtab%proj)
891 : end if
892 2154 : if (allocated(Pawtab%proj2)) then
893 0 : LIBPAW_DEALLOCATE(Pawtab%proj2)
894 : end if
895 2154 : if (allocated(Pawtab%qgrid_shp)) then
896 0 : LIBPAW_DEALLOCATE(Pawtab%qgrid_shp)
897 : end if
898 2154 : if (allocated(Pawtab%qijl)) then
899 721 : LIBPAW_DEALLOCATE(Pawtab%qijl)
900 : end if
901 2154 : if (allocated(Pawtab%rad_for_spline)) then
902 3 : LIBPAW_DEALLOCATE(Pawtab%rad_for_spline)
903 : end if
904 2154 : if (allocated(Pawtab%rhoij0)) then
905 721 : LIBPAW_DEALLOCATE(Pawtab%rhoij0)
906 : end if
907 2154 : if (allocated(Pawtab%shape_alpha)) then
908 137 : LIBPAW_DEALLOCATE(Pawtab%shape_alpha)
909 : end if
910 2154 : if (allocated(Pawtab%shape_q)) then
911 137 : LIBPAW_DEALLOCATE(Pawtab%shape_q)
912 : end if
913 2154 : if (allocated(Pawtab%shapefunc)) then
914 721 : LIBPAW_DEALLOCATE(Pawtab%shapefunc)
915 : end if
916 2154 : if (allocated(Pawtab%shapefncg)) then
917 0 : LIBPAW_DEALLOCATE(Pawtab%shapefncg)
918 : end if
919 2154 : if (allocated(Pawtab%sij)) then
920 721 : LIBPAW_DEALLOCATE(Pawtab%sij)
921 : end if
922 2154 : if (allocated(Pawtab%tcoredens)) then
923 721 : LIBPAW_DEALLOCATE(Pawtab%tcoredens)
924 : end if
925 2154 : if (allocated(Pawtab%tcoretau)) then
926 17 : LIBPAW_DEALLOCATE(Pawtab%tcoretau)
927 : end if
928 2154 : if (allocated(Pawtab%tcorespl)) then
929 721 : LIBPAW_DEALLOCATE(Pawtab%tcorespl)
930 : end if
931 2154 : if (allocated(Pawtab%tcoretauspl)) then
932 215 : LIBPAW_DEALLOCATE(Pawtab%tcoretauspl)
933 : end if
934 2154 : if (allocated(Pawtab%tnablaphi)) then
935 17 : LIBPAW_DEALLOCATE(Pawtab%tnablaphi)
936 : end if
937 2154 : if (allocated(Pawtab%tphi)) then
938 721 : LIBPAW_DEALLOCATE(Pawtab%tphi)
939 : end if
940 2154 : if (allocated(Pawtab%tphitphj)) then
941 721 : LIBPAW_DEALLOCATE(Pawtab%tphitphj)
942 : end if
943 2154 : if (allocated(Pawtab%tproj)) then
944 3 : LIBPAW_DEALLOCATE(Pawtab%tproj)
945 : end if
946 2154 : if (allocated(Pawtab%tvalespl)) then
947 522 : LIBPAW_DEALLOCATE(Pawtab%tvalespl)
948 : end if
949 2154 : if (allocated(Pawtab%vee)) then
950 97 : LIBPAW_DEALLOCATE(Pawtab%vee)
951 : end if
952 2154 : if (allocated(Pawtab%Vex)) then
953 1 : LIBPAW_DEALLOCATE(Pawtab%Vex)
954 : end if
955 2154 : if (allocated(Pawtab%vhtnzc)) then
956 721 : LIBPAW_DEALLOCATE(Pawtab%vhtnzc)
957 : end if
958 2154 : if (allocated(Pawtab%VHnZC)) then
959 721 : LIBPAW_DEALLOCATE(Pawtab%VHnZC)
960 : end if
961 2154 : if (allocated(Pawtab%vminushalf)) then
962 2 : LIBPAW_DEALLOCATE(Pawtab%vminushalf)
963 : end if
964 2154 : if (allocated(Pawtab%zioneff)) then
965 98 : LIBPAW_DEALLOCATE(Pawtab%zioneff)
966 : end if
967 :
968 2154 : call wvlpaw_free(Pawtab%wvl)
969 :
970 : ! === Reset all flags and sizes ===
971 :
972 : !CAUTION: do not reset these flags
973 : !They are set from input data and must be kept
974 : !Pawtab%has_kij=0
975 : !Pawtab%has_tproj=0
976 : !Pawtab%has_coretau=0
977 : !Pawtab%has_tvale=0
978 : !Pawtab%has_vhtnzc=0
979 : !Pawtab%has_vhnzc=0
980 : !Pawtab%has_vminushalf=0
981 : !Pawtab%has_nabla=0
982 : !Pawtab%has_nablaphi=0
983 : !Pawtab%has_shapefncg=0
984 : !Pawtab%has_wvl=0
985 :
986 2154 : Pawtab%usetcore=0
987 2154 : Pawtab%usexcnhat=0
988 2154 : Pawtab%useexexch=0
989 2154 : Pawtab%usepawu=0
990 2154 : Pawtab%usepotzero=0
991 2154 : Pawtab%usespnorb=0
992 2154 : Pawtab%mqgrid=0
993 2154 : Pawtab%mqgrid_shp=0
994 :
995 2154 : Pawtab%basis_size=0
996 2154 : Pawtab%ij_proj=0
997 2154 : Pawtab%ij_size=0
998 2154 : Pawtab%lcut_size=0
999 2154 : Pawtab%l_size=0
1000 2154 : Pawtab%lexexch=-1
1001 2154 : Pawtab%lmn_size=0
1002 2154 : Pawtab%lmn2_size=0
1003 2154 : Pawtab%lmnmix_sz=0
1004 2154 : Pawtab%lpawu=-1
1005 2154 : Pawtab%nproju=0
1006 2154 : Pawtab%option_interaction_pawu=0
1007 2154 : Pawtab%mesh_size=0
1008 2154 : Pawtab%partialwave_mesh_size=0
1009 2154 : Pawtab%core_mesh_size=0
1010 2154 : Pawtab%coretau_mesh_size=0
1011 2154 : Pawtab%vminus_mesh_size=0
1012 2154 : Pawtab%tnvale_mesh_size=0
1013 2154 : Pawtab%shape_type=-10
1014 :
1015 2154 : end subroutine pawtab_free_0D
1016 : !!***
1017 :
1018 : !----------------------------------------------------------------------
1019 :
1020 : !!****f* m_pawtab/pawtab_free_1D
1021 : !! NAME
1022 : !! pawtab_free_1D
1023 : !!
1024 : !! FUNCTION
1025 : !! Destroy (deallocate) all pointers in an array of pawtab data structures
1026 : !!
1027 : !! SOURCE
1028 :
1029 5808 : subroutine pawtab_free_1D(Pawtab)
1030 :
1031 : !Arguments ------------------------------------
1032 : type(pawtab_type),intent(inout) :: Pawtab(:)
1033 :
1034 : !Local variables-------------------------------
1035 : integer :: ii,nn
1036 :
1037 : ! *************************************************************************
1038 :
1039 : !@pawtab_type
1040 :
1041 5808 : nn=size(Pawtab)
1042 5808 : if (nn==0) return
1043 :
1044 2684 : do ii=1,nn
1045 2684 : call pawtab_free_0D(Pawtab(ii))
1046 : end do
1047 :
1048 : end subroutine pawtab_free_1D
1049 : !!***
1050 :
1051 : !----------------------------------------------------------------------
1052 :
1053 : !!****f* m_pawtab/pawtab_set_flags_0D
1054 : !! NAME
1055 : !! pawtab_set_flags_0D
1056 : !!
1057 : !! FUNCTION
1058 : !! Set flags controlling optional arrays in a pawtab datastructure
1059 : !!
1060 : !! SOURCE
1061 :
1062 0 : subroutine pawtab_set_flags_0D(Pawtab,has_coretau,has_fock,has_kij,has_tproj,has_tvale,has_vhnzc,&
1063 : & has_vhtnzc,has_nabla,has_nablaphi,has_shapefncg,has_vminushalf,has_wvl,&
1064 : & add_core_energy)
1065 :
1066 : !Arguments ------------------------------------
1067 : integer,intent(in),optional :: has_coretau,add_core_energy,has_fock,has_kij,has_tproj,has_tvale
1068 : integer,intent(in),optional :: has_vhnzc,has_vhtnzc,has_vminushalf
1069 : integer,intent(in),optional :: has_nabla,has_nablaphi,has_shapefncg,has_wvl
1070 : type(pawtab_type),intent(inout) :: Pawtab
1071 :
1072 : !Local variables-------------------------------
1073 :
1074 : ! *************************************************************************
1075 :
1076 : !@pawtab_type
1077 :
1078 0 : Pawtab%has_fock =0
1079 0 : Pawtab%has_kij =0
1080 0 : Pawtab%has_tproj =0
1081 0 : Pawtab%has_tvale =0
1082 0 : Pawtab%has_coretau =0
1083 0 : Pawtab%has_vhnzc =0
1084 0 : Pawtab%has_vhtnzc =0
1085 0 : Pawtab%has_nabla =0
1086 0 : Pawtab%has_nablaphi =0
1087 0 : Pawtab%has_shapefncg =0
1088 0 : Pawtab%has_vminushalf=0
1089 0 : Pawtab%has_wvl =0
1090 0 : Pawtab%add_core_energy=0
1091 0 : if (present(has_fock)) Pawtab%has_fock=has_fock
1092 0 : if (present(has_kij)) Pawtab%has_kij=has_kij
1093 0 : if (present(has_tproj)) Pawtab%has_tproj=has_tproj
1094 0 : if (present(has_tvale)) Pawtab%has_tvale=has_tvale
1095 0 : if (present(has_coretau)) Pawtab%has_coretau=has_coretau
1096 0 : if (present(has_vhnzc)) Pawtab%has_vhnzc=has_vhnzc
1097 0 : if (present(has_vhtnzc)) Pawtab%has_vhtnzc=has_vhtnzc
1098 0 : if (present(has_nabla)) Pawtab%has_nabla=has_nabla
1099 0 : if (present(has_nablaphi)) Pawtab%has_nablaphi=has_nablaphi
1100 0 : if (present(has_shapefncg) )Pawtab%has_shapefncg=has_shapefncg
1101 0 : if (present(has_vminushalf))Pawtab%has_vminushalf=has_vminushalf
1102 0 : if (present(has_wvl)) Pawtab%has_wvl=has_wvl
1103 0 : if (present(add_core_energy)) Pawtab%add_core_energy=add_core_energy
1104 :
1105 0 : end subroutine pawtab_set_flags_0D
1106 : !!***
1107 :
1108 : !----------------------------------------------------------------------
1109 :
1110 : !!****f* m_pawtab/pawtab_set_flags_1D
1111 : !! NAME
1112 : !! pawtab_set_flags_1D
1113 : !!
1114 : !! FUNCTION
1115 : !! Set flags controlling optional arrays in an array of pawtab datastructures
1116 : !! if (present(has_tvale)) Pawtab%has_tvale=has_tvale
1117 :
1118 : !! SOURCE
1119 :
1120 522 : subroutine pawtab_set_flags_1D(Pawtab,has_coretau,has_fock,has_kij,has_tproj,has_tvale,has_vhnzc,&
1121 : & has_vhtnzc,has_nabla,has_nablaphi,has_shapefncg,has_vminushalf,has_wvl,&
1122 : & add_core_energy)
1123 :
1124 : !Arguments ------------------------------------
1125 : integer,intent(in),optional :: has_coretau,add_core_energy,has_fock,has_kij,has_tproj,has_tvale,has_vhnzc,has_vhtnzc
1126 : integer,intent(in),optional :: has_nabla,has_nablaphi,has_shapefncg,has_vminushalf,has_wvl
1127 : type(pawtab_type),intent(inout) :: Pawtab(:)
1128 :
1129 : !Local variables-------------------------------
1130 : integer :: ii,nn
1131 :
1132 : ! *************************************************************************
1133 :
1134 : !@pawtab_type
1135 :
1136 522 : nn=size(Pawtab)
1137 522 : if (nn==0) return
1138 :
1139 1264 : do ii=1,nn
1140 742 : Pawtab(ii)%has_fock =0
1141 742 : Pawtab(ii)%has_kij =0
1142 742 : Pawtab(ii)%has_tproj =0
1143 742 : Pawtab(ii)%has_tvale =0
1144 742 : Pawtab(ii)%has_coretau =0
1145 742 : Pawtab(ii)%has_vhnzc =0
1146 742 : Pawtab(ii)%has_vhtnzc =0
1147 742 : Pawtab(ii)%has_nabla =0
1148 742 : Pawtab(ii)%has_nablaphi =0
1149 742 : Pawtab(ii)%has_shapefncg =0
1150 742 : Pawtab(ii)%has_vminushalf=0
1151 742 : Pawtab(ii)%has_wvl =0
1152 742 : Pawtab(ii)%add_core_energy=0
1153 742 : if (present(has_fock)) Pawtab(ii)%has_fock=has_fock
1154 742 : if (present(has_kij)) Pawtab(ii)%has_kij=has_kij
1155 742 : if (present(has_tproj)) Pawtab(ii)%has_tproj=has_tproj
1156 742 : if (present(has_tvale)) Pawtab(ii)%has_tvale=has_tvale
1157 742 : if (present(has_coretau)) Pawtab(ii)%has_coretau=has_coretau
1158 742 : if (present(has_vhnzc)) Pawtab(ii)%has_vhnzc=has_vhnzc
1159 742 : if (present(has_vhtnzc)) Pawtab(ii)%has_vhtnzc=has_vhtnzc
1160 742 : if (present(has_nabla)) Pawtab(ii)%has_nabla=has_nabla
1161 742 : if (present(has_nablaphi)) Pawtab(ii)%has_nablaphi=has_nablaphi
1162 742 : if (present(has_shapefncg)) Pawtab(ii)%has_shapefncg=has_shapefncg
1163 742 : if (present(has_vminushalf))Pawtab(ii)%has_vminushalf=has_vminushalf
1164 742 : if (present(has_wvl)) Pawtab(ii)%has_wvl=has_wvl
1165 1264 : if (present(add_core_energy)) Pawtab(ii)%add_core_energy=add_core_energy
1166 : end do
1167 :
1168 : end subroutine pawtab_set_flags_1D
1169 : !!***
1170 :
1171 : !----------------------------------------------------------------------
1172 :
1173 : !!****f* m_pawtab/pawtab_print
1174 : !! NAME
1175 : !! pawtab_print
1176 : !!
1177 : !! FUNCTION
1178 : !! Print out the content of a pawtab datastructure
1179 : !!
1180 : !! INPUTS
1181 : !! Pawtab<pawtab_type> Only for PAW, TABulated data initialized at start
1182 : !!
1183 : !! OUTPUT
1184 : !! Only writing
1185 : !!
1186 : !! SOURCE
1187 :
1188 26 : subroutine pawtab_print(Pawtab,header,unit,prtvol,mode_paral)
1189 :
1190 : !Arguments ------------------------------------
1191 : !scalars
1192 : integer,optional,intent(in) :: unit,prtvol
1193 : character(len=4),optional,intent(in) :: mode_paral
1194 : character(len=*),optional,intent(in) :: header
1195 : !arrays
1196 : type(Pawtab_type) :: Pawtab(:)
1197 :
1198 : !Local variables-------------------------------
1199 : !scalars
1200 : integer :: ityp,ntypat,my_unt,my_prtvol
1201 : character(len=4) :: my_mode
1202 : character(len=500) :: msg
1203 :
1204 : ! *************************************************************************
1205 :
1206 13 : my_unt =ab_out ; if (PRESENT(unit )) my_unt =unit
1207 13 : my_prtvol=0 ; if (PRESENT(prtvol )) my_prtvol=prtvol
1208 13 : my_mode ='COLL' ; if (PRESENT(mode_paral)) my_mode =mode_paral
1209 :
1210 : write(msg,'(6a)')&
1211 13 : & ' ==================================== ',ch10,&
1212 13 : & ' ==== Info on PAW TABulated data ==== ',ch10,&
1213 26 : & ' ==================================== ',ch10
1214 13 : if (PRESENT(header)) msg=' ==== '//TRIM(ADJUSTL(header))//' ==== '
1215 13 : call wrtout(my_unt,msg,my_mode)
1216 :
1217 13 : ntypat=SIZE(Pawtab(:))
1218 :
1219 34 : do ityp=1,ntypat
1220 :
1221 : ! Print out integer values (dimensions)
1222 21 : write(msg,'(a)')' '
1223 21 : call wrtout(my_unt,msg,my_mode)
1224 21 : write(msg,'(a)')' ****************************** '
1225 21 : call wrtout(my_unt,msg,my_mode)
1226 21 : write(msg,'(a,i4,a)')' **** Atom type ',ityp,' **** '
1227 21 : call wrtout(my_unt,msg,my_mode)
1228 21 : write(msg,'(a)')' ****************************** '
1229 21 : call wrtout(my_unt,msg,my_mode)
1230 21 : write(msg,'(a,i4)')' Number of (n,l) elements ....................... ',Pawtab(ityp)%basis_size
1231 21 : call wrtout(my_unt,msg,my_mode)
1232 21 : write(msg,'(a,i4)')' Number of (l,m,n) elements ..................... ',Pawtab(ityp)%lmn_size
1233 21 : call wrtout(my_unt,msg,my_mode)
1234 21 : write(msg,'(a,i4)')' Number of (i,j) elements (packed form) ......... ',Pawtab(ityp)%ij_size
1235 21 : call wrtout(my_unt,msg,my_mode)
1236 21 : write(msg,'(a,i4)')' Max L+1 leading to non-zero Gaunt .............. ',Pawtab(ityp)%l_size
1237 21 : call wrtout(my_unt,msg,my_mode)
1238 21 : write(msg,'(a,i4)')' Max L+1 leading to non-zero Gaunt (pawlcutd) ... ',Pawtab(ityp)%lcut_size
1239 21 : call wrtout(my_unt,msg,my_mode)
1240 21 : write(msg,'(a,i4)')' lmn2_size ...................................... ',Pawtab(ityp)%lmn2_size
1241 21 : call wrtout(my_unt,msg,my_mode)
1242 21 : write(msg,'(a,i4)')' lmnmix_sz ...................................... ',Pawtab(ityp)%lmnmix_sz
1243 21 : call wrtout(my_unt,msg,my_mode)
1244 21 : write(msg,'(a,i4)')' Size of radial mesh ............................ ',Pawtab(ityp)%mesh_size
1245 21 : call wrtout(my_unt,msg,my_mode)
1246 21 : write(msg,'(a,i4)')' Size of radial mesh for partial waves .......... ',Pawtab(ityp)%partialwave_mesh_size
1247 21 : call wrtout(my_unt,msg,my_mode)
1248 21 : write(msg,'(a,i4)')' Size of radial mesh for [pseudo] core density .. ',Pawtab(ityp)%core_mesh_size
1249 21 : call wrtout(my_unt,msg,my_mode)
1250 21 : write(msg,'(a,i4)')' Size of radial mesh for [pseudo] kincore density ',Pawtab(ityp)%coretau_mesh_size
1251 21 : call wrtout(my_unt,msg,my_mode)
1252 21 : write(msg,'(a,i4)')' Size of radial mesh for pseudo valence density . ',Pawtab(ityp)%tnvale_mesh_size
1253 21 : call wrtout(my_unt,msg,my_mode)
1254 21 : write(msg,'(a,i4)')' No of Q-points for tcorespl/tvalespl/tcoretauspl ',Pawtab(ityp)%mqgrid
1255 21 : call wrtout(my_unt,msg,my_mode)
1256 21 : write(msg,'(a,i4)')' No of Q-points for the radial shape functions .. ',Pawtab(ityp)%mqgrid_shp
1257 21 : call wrtout(my_unt,msg,my_mode)
1258 21 : write(msg,'(a,i4)')' Radial shape function type ..................... ',Pawtab(ityp)%shape_type
1259 21 : call wrtout(my_unt,msg,my_mode)
1260 21 : write(msg,'(a,i4)')' shape_lambda ................................... ',Pawtab(ityp)%shape_lambda
1261 21 : call wrtout(my_unt,msg,my_mode)
1262 21 : write(msg,'(a,i4)')' Use pseudized core density ..................... ',Pawtab(ityp)%usetcore
1263 21 : call wrtout(my_unt,msg,my_mode)
1264 21 : write(msg,'(a,i4)')' Option for the use of hat density in XC terms .. ',Pawtab(ityp)%usexcnhat
1265 21 : call wrtout(my_unt,msg,my_mode)
1266 21 : write(msg,'(a,i4)')' Use DFT+U ...................................... ',Pawtab(ityp)%usepawu
1267 21 : call wrtout(my_unt,msg,my_mode)
1268 21 : if (Pawtab(ityp)%usepawu/=0) then
1269 0 : write(msg,'(a,i4)')' L on which U is applied ........................ ',Pawtab(ityp)%lpawu
1270 0 : call wrtout(my_unt,msg,my_mode)
1271 : end if
1272 21 : write(msg,'(a,i4)')' Use Local Exact exchange ....................... ',Pawtab(ityp)%useexexch
1273 21 : call wrtout(my_unt,msg,my_mode)
1274 21 : if (Pawtab(ityp)%useexexch/=0) then
1275 0 : write(msg,'(a,i4)')' L on which local exact-exchange is applied ..... ',Pawtab(ityp)%lexexch
1276 0 : call wrtout(my_unt,msg,my_mode)
1277 : end if
1278 21 : if (Pawtab(ityp)%usepawu/=0.or.Pawtab(ityp)%useexexch/=0) then
1279 0 : write(msg,'(a,i4)')' Number of (i,j) elements for PAW+U or EXX ...... ',Pawtab(ityp)%ij_proj
1280 0 : call wrtout(my_unt,msg,my_mode)
1281 0 : write(msg,'(a,i4)')' Number of projectors on which U or EXX acts .... ',Pawtab(ityp)%nproju
1282 0 : call wrtout(my_unt,msg,my_mode)
1283 0 : write(msg,'(a,i4)')' Option interaction for PAW+U (double-counting) . ',Pawtab(ityp)%option_interaction_pawu
1284 0 : call wrtout(my_unt,msg,my_mode)
1285 : end if
1286 21 : write(msg,'(a,i4)')' Use potential zero ............................. ',Pawtab(ityp)%usepotzero
1287 21 : call wrtout(my_unt,msg,my_mode)
1288 21 : write(msg,'(a,i4)')' Use spin-orbit coupling ........................ ',Pawtab(ityp)%usespnorb
1289 21 : call wrtout(my_unt,msg,my_mode)
1290 :
1291 : ! "Has" flags
1292 21 : write(msg,'(a,i4)')' Has Fock ...................................... ',Pawtab(ityp)%has_fock
1293 21 : call wrtout(my_unt,msg,my_mode)
1294 21 : write(msg,'(a,i4)')' Has kij ...................................... ',Pawtab(ityp)%has_kij
1295 21 : call wrtout(my_unt,msg,my_mode)
1296 21 : write(msg,'(a,i4)')' Has tproj ...................................... ',Pawtab(ityp)%has_tproj
1297 21 : call wrtout(my_unt,msg,my_mode)
1298 21 : write(msg,'(a,i4)')' Has tvale ...................................... ',Pawtab(ityp)%has_tvale
1299 21 : call wrtout(my_unt,msg,my_mode)
1300 21 : write(msg,'(a,i4)')' Has coretau .................................... ',Pawtab(ityp)%has_coretau
1301 21 : call wrtout(my_unt,msg,my_mode)
1302 21 : write(msg,'(a,i4)')' Has vhtnzc ..................................... ',Pawtab(ityp)%has_vhtnzc
1303 21 : call wrtout(my_unt,msg,my_mode)
1304 21 : write(msg,'(a,i4)')' Has vhnzc ...................................... ',Pawtab(ityp)%has_vhnzc
1305 21 : call wrtout(my_unt,msg,my_mode)
1306 21 : write(msg,'(a,i4)')' Has vminushalf ................................. ',Pawtab(ityp)%has_vminushalf
1307 21 : call wrtout(my_unt,msg,my_mode)
1308 21 : write(msg,'(a,i4)')' Has nabla ...................................... ',Pawtab(ityp)%has_nabla
1309 21 : call wrtout(my_unt,msg,my_mode)
1310 21 : write(msg,'(a,i4)')' Has nablaphi ................................... ',Pawtab(ityp)%has_nablaphi
1311 21 : call wrtout(my_unt,msg,my_mode)
1312 21 : write(msg,'(a,i4)')' Has shapefuncg ................................. ',Pawtab(ityp)%has_shapefncg
1313 21 : call wrtout(my_unt,msg,my_mode)
1314 21 : write(msg,'(a,i4)')' Has wvl ........................................ ',Pawtab(ityp)%has_wvl
1315 21 : call wrtout(my_unt,msg,my_mode)
1316 21 : write(msg,'(a,i4)')' Add core energy ................................ ',Pawtab(ityp)%add_core_energy
1317 21 : call wrtout(my_unt,msg,my_mode)
1318 : !
1319 : ! Real scalars
1320 21 : write(msg,'(a,es16.8)')' beta ........................................',Pawtab(ityp)%beta
1321 21 : call wrtout(my_unt,msg,my_mode)
1322 21 : write(msg,'(a,es16.8)')' 1/q d(tNcore(q))/dq for q=0 .................',Pawtab(ityp)%dncdq0
1323 21 : call wrtout(my_unt,msg,my_mode)
1324 21 : write(msg,'(a,es16.8)')' d^2(tNcore(q))/dq^2 for q=0 .................',Pawtab(ityp)%d2ncdq0
1325 21 : call wrtout(my_unt,msg,my_mode)
1326 21 : write(msg,'(a,es16.8)')' 1/q d(tNvale(q))/dq for q=0 .................',Pawtab(ityp)%dnvdq0
1327 21 : call wrtout(my_unt,msg,my_mode)
1328 21 : if (Pawtab(ityp)%has_coretau/=0) then
1329 0 : write(msg,'(a,es16.8)')' 1/q d(tTAUcore(q))/dq for q=0 ...............',Pawtab(ityp)%dtaucdq0
1330 0 : call wrtout(my_unt,msg,my_mode)
1331 : end if
1332 21 : if (Pawtab(ityp)%has_fock/=0) then
1333 0 : write(msg,'(a,es16.8)')' Core-core Fock energy ......................',Pawtab(ityp)%ex_cc
1334 0 : call wrtout(my_unt,msg,my_mode)
1335 : end if
1336 21 : write(msg,'(a,es16.8)')' XC energy for the core density ..............',Pawtab(ityp)%exccore
1337 21 : call wrtout(my_unt,msg,my_mode)
1338 21 : write(msg,'(a,es16.8)')' Kinetic energy for the core density .........',Pawtab(ityp)%ekincore
1339 21 : call wrtout(my_unt,msg,my_mode)
1340 21 : if(abs(Pawtab(ityp)%sxccore)>tiny(zero)) then
1341 0 : write(msg,'(a,es16.8)')' XC entropy for the core density .............',Pawtab(ityp)%sxccore
1342 0 : call wrtout(my_unt,msg,my_mode)
1343 : end if
1344 21 : write(msg,'(a,es16.8)')' EH(n_Zc) ....................................',Pawtab(ityp)%ehnzc
1345 21 : call wrtout(my_unt,msg,my_mode)
1346 21 : write(msg,'(a,es16.8)')' Lamb shielding due to core density ..........',Pawtab(ityp)%lamb_shielding
1347 21 : call wrtout(my_unt,msg,my_mode)
1348 21 : write(msg,'(a,es16.8)')' Radius of the PAW sphere ....................',Pawtab(ityp)%rpaw
1349 21 : call wrtout(my_unt,msg,my_mode)
1350 21 : write(msg,'(a,es16.8)')' Compensation charge radius (if >rshp,g(r)=0) ',Pawtab(ityp)%rshp !(if r>rshp, g(r)=zero)
1351 21 : call wrtout(my_unt,msg,my_mode)
1352 21 : if (Pawtab(ityp)%shape_type==2) then
1353 17 : write(msg,'(a,es16.8)')' Sigma parameter in gaussian shape function ..',Pawtab(ityp)%shape_sigma !(shape_type=2)
1354 17 : call wrtout(my_unt,msg,my_mode)
1355 : end if
1356 21 : if (Pawtab(ityp)%usepawu/=0) then
1357 0 : write(msg,'(a,es16.8)')' Value of the U parameter [eV] ...............',Pawtab(ityp)%upawu*Ha_eV
1358 0 : call wrtout(my_unt,msg,my_mode)
1359 0 : write(msg,'(a,es16.8)')' Value of the J parameter [eV] ...............',Pawtab(ityp)%jpawu*Ha_eV
1360 0 : call wrtout(my_unt,msg,my_mode)
1361 : end if
1362 21 : if (Pawtab(ityp)%useexexch/=0) then
1363 0 : write(msg,'(a,es16.8)')' Mixing of exact exchange (PBE0) .............',Pawtab(ityp)%exchmix
1364 0 : call wrtout(my_unt,msg,my_mode)
1365 : end if
1366 34 : if (associated(Pawtab(ityp)%wvl)) then
1367 0 : write(msg,'(a,es16.8)')' WARNING: This Pawtab structure contains WVL data.'
1368 0 : call wrtout(my_unt,msg,my_mode)
1369 : end if
1370 :
1371 : end do ! ityp
1372 :
1373 : ! The other (huge) arrays are not reported..
1374 :
1375 13 : end subroutine pawtab_print
1376 : !!***
1377 :
1378 : !----------------------------------------------------------------------
1379 :
1380 : !!****f* m_pawtap/pawtab_get_lsize
1381 : !! NAME
1382 : !! pawtab_get_lsize
1383 : !!
1384 : !! FUNCTION
1385 : !! From an array of pawtab datastructures, get, for each atom, the value
1386 : !! of "l_size" parameter.
1387 : !! l_size is the maximum value of l accessible by a product of 2 partial waves;
1388 : !! it may be cut by dtset%pawlcutd parameter
1389 : !!
1390 : !! INPUTS
1391 : !! [mpi_atmtab(:)]=--optional-- indexes of the atoms treated by current proc
1392 : !! natom= number of atoms (may be a local or absolute number of atoms)
1393 : !! typat(:)= list of atom types
1394 : !!
1395 : !! OUTPUT
1396 : !! l_size_atm(natom)=output array of l_size values (for each atom)
1397 : !!
1398 : !! NOTES
1399 : !! This function returns an allocatable integer array which may be allocated
1400 : !! on the fly.
1401 : !!
1402 : !! SOURCE
1403 :
1404 1527 : subroutine pawtab_get_lsize(Pawtab,l_size_atm,natom,typat, &
1405 1527 : & mpi_atmtab) ! Optional argument
1406 :
1407 : !Arguments ------------------------------------
1408 : !scalars
1409 : integer,intent(in) :: natom
1410 : !arrays
1411 : integer,intent(in) :: typat(:)
1412 : integer,optional,intent(in) :: mpi_atmtab(:)
1413 : integer,allocatable,intent(inout) :: l_size_atm(:)
1414 : type(pawtab_type),intent(in) :: pawtab(:)
1415 :
1416 : !Local variables-------------------------------
1417 : integer :: ia,ityp,natom_typat
1418 : character(len=100) :: msg
1419 :
1420 : ! *************************************************************************
1421 :
1422 : !@pawtab_type
1423 :
1424 5766 : natom_typat=count(typat>0)
1425 5766 : if (size(pawtab)<maxval(typat)) then
1426 0 : msg='error on pawtab size!'
1427 0 : LIBPAW_BUG(msg)
1428 : end if
1429 :
1430 1527 : if (.not.allocated(l_size_atm)) then
1431 4581 : LIBPAW_ALLOCATE(l_size_atm,(natom))
1432 0 : else if (size(l_size_atm)/=natom) then
1433 0 : LIBPAW_DEALLOCATE(l_size_atm)
1434 0 : LIBPAW_ALLOCATE(l_size_atm,(natom))
1435 : end if
1436 :
1437 1527 : if (natom==0) return
1438 :
1439 1523 : if (natom==natom_typat) then
1440 :
1441 : !First case: sequential mode
1442 3948 : do ia=1,natom
1443 2871 : ityp=typat(ia)
1444 3948 : l_size_atm(ia)=pawtab(ityp)%lcut_size
1445 : end do
1446 :
1447 : else
1448 :
1449 : !2nd case: parallel mode
1450 446 : if (.not.present(mpi_atmtab)) then
1451 0 : msg='optional args error!'
1452 0 : LIBPAW_BUG(msg)
1453 : end if
1454 1001 : do ia=1,natom
1455 555 : ityp=typat(mpi_atmtab(ia))
1456 1001 : l_size_atm(ia)=pawtab(ityp)%lcut_size
1457 : end do
1458 :
1459 : end if
1460 :
1461 : end subroutine pawtab_get_lsize
1462 : !!***
1463 :
1464 : !----------------------------------------------------------------------
1465 :
1466 : !!****f* m_pawtab/pawtab_bcast
1467 : !! NAME
1468 : !! pawtab_bcast
1469 : !!
1470 : !! FUNCTION
1471 : !! Communicate pawtab data to all processors
1472 : !!
1473 : !! INPUTS
1474 : !! comm_mpi= communicator used to broadcast data
1475 : !! [only_from_file]= (optional, default=FALSE)
1476 : !! If true, only data obtained at the level of the reading
1477 : !! of the PAW dataset file are broadcasted
1478 : !!
1479 : !! SIDE EFFECTS
1480 : !! pawtab=<type pawtab_type>=a pawtab datastructure
1481 : !!
1482 : !! SOURCE
1483 :
1484 300 : subroutine pawtab_bcast(pawtab,comm_mpi,only_from_file)
1485 :
1486 : !Arguments ------------------------------------
1487 : !scalars
1488 : integer,intent(in) :: comm_mpi
1489 : logical,optional,intent(in) :: only_from_file
1490 : type(pawtab_type),intent(inout) :: pawtab
1491 :
1492 : !Local variables-------------------------------
1493 : !scalars
1494 : integer :: ierr,ii,me,nn_dpr,nn_dpr_arr,nn_int,nn_int_arr
1495 : integer :: siz_indklmn,siz_indlmn,siz_klmntomn,siz_kmix,siz_lnproju,siz_orbitals
1496 : integer :: siz_coredens,siz_coretau,siz_dij0,siz_dltij,siz_dshpfunc,siz_eijkl,siz_eijkl_sr
1497 : integer :: siz_euijkl,siz_euij_fll,siz_fk,siz_gammaij,siz_gnorm,siz_fock,siz_kij
1498 : integer :: siz_nabla_ij,siz_nabla_im_ij,siz_nablaphi,siz_phi,siz_phiphj,siz_phiphjint
1499 : integer :: siz_ph0phiint,siz_proj,siz_proj2,siz_qgrid_shp,siz_qijl,siz_rad_for_spline,siz_rhoij0
1500 : integer :: siz_shape_alpha,siz_shape_q,siz_shapefunc,siz_shapefncg,siz_sij,siz_tcoredens
1501 : integer :: siz_tcoretau,siz_tcorespl,siz_tcoretauspl,siz_tnablaphi,siz_tphi,siz_tphitphj
1502 : integer :: siz_tproj,siz_tvalespl,siz_vee,siz_vex,siz_vhtnzc,siz_vhnzc,siz_vminushalf
1503 : integer :: siz_zioneff,siz_wvlpaw,siz_wvl_pngau,siz_wvl_parg,siz_wvl_pfac
1504 : integer :: siz_wvl_rholoc_rad,siz_wvl_rholoc_d,sz1,sz2
1505 : logical :: full_broadcast
1506 : character (len=500) :: msg,msg0
1507 : !arrays
1508 : integer :: nn(4)
1509 300 : integer,allocatable :: list_int(:)
1510 300 : real(dp),allocatable :: list_dpr(:)
1511 :
1512 : !*************************************************************************
1513 :
1514 300 : me=xmpi_comm_rank(comm_mpi)
1515 300 : full_broadcast=.true.;if (present(only_from_file)) full_broadcast=(.not.only_from_file)
1516 :
1517 300 : nn_int=0 ; nn_int_arr=0 ; nn_dpr=0 ; nn_dpr_arr=0
1518 :
1519 : !=========================================================================
1520 : !Compute the amount of data to communicate
1521 : !=========================================================================
1522 :
1523 300 : if (me==0) then
1524 78 : msg=''
1525 :
1526 : !Integers (read from psp file)
1527 : !-------------------------------------------------------------------------
1528 : ! basis_size,has_coretau,has_fock,has_kij,has_shapefncg,has_nabla,has_nablaphi,has_tproj
1529 : ! has_tvale,has_vhtnzc,has_vhnzc,has_vminushalf,has_wvl,ij_size,l_size,lmn_size,lmn2_size
1530 : ! mesh_size,partialwave_mesh_size,core_mesh_size,coretau_mesh_size,vminus_mesh_size
1531 : ! tnvale_mesh_size,mqgrid,shape_lambda,shape_type,usetcore,usexcnhat
1532 78 : nn_int=nn_int+28
1533 :
1534 : !Integers (depending on the parameters of the calculation)
1535 : !-------------------------------------------------------------------------
1536 : ! ij_proj,lcut_size,lexexch,lmnmix_sz,lpawu,mqgrid_shp,nproju,useexexch,usepawu,usepotzero,
1537 : ! option_interaction_pawu,usespnorb,add_core_energy
1538 78 : if (full_broadcast) nn_int=nn_int+13
1539 :
1540 : !Reals (read from psp file)
1541 : !-------------------------------------------------------------------------
1542 : ! beta,dncdq0,d2ncdq0,dnvdq0,dtaucdq0,eps,ex_cc,exccore,ekincore,sxccore,ehnzc,
1543 : ! lamb_shielding,lambda,rpaw,rshp,rcore,rcoretau,shape_sigma
1544 : nn_dpr=nn_dpr+18
1545 :
1546 : !Reals (depending on the parameters of the calculation)
1547 : !-------------------------------------------------------------------------
1548 : ! exchmix,f4of2_sla,f6of2_sla,jpawu,upawu
1549 8 : if (full_broadcast) nn_dpr=nn_dpr+5
1550 :
1551 : !Integers arrays (read from psp file)
1552 : !-------------------------------------------------------------------------
1553 78 : siz_indlmn=0 ; siz_orbitals=0
1554 78 : nn_int=nn_int+2
1555 78 : if (allocated(pawtab%indlmn)) then
1556 210 : siz_indlmn=size(pawtab%indlmn) !(6,lmn_size)
1557 70 : if (siz_indlmn/=6*pawtab%lmn_size) msg=trim(msg)//' indlmn'
1558 : nn_int_arr=nn_int_arr+siz_indlmn
1559 : end if
1560 78 : if (allocated(pawtab%orbitals)) then
1561 70 : siz_orbitals=size(pawtab%orbitals) !(basis_size)
1562 70 : if (siz_orbitals/=pawtab%basis_size) msg=trim(msg)//' orbitals'
1563 70 : nn_int_arr=nn_int_arr+siz_orbitals
1564 : end if
1565 :
1566 : !Integers arrays (depending on the parameters of the calculation)
1567 : !-------------------------------------------------------------------------
1568 78 : siz_indklmn=0 ; siz_klmntomn=0 ; siz_kmix=0 ; siz_lnproju=0
1569 78 : if (full_broadcast) then
1570 8 : nn_int=nn_int+4
1571 8 : if (allocated(pawtab%indklmn)) then
1572 0 : siz_indklmn=size(pawtab%indklmn) !(6,lmn2_size)
1573 0 : if (siz_indklmn/=8*pawtab%lmn2_size) msg=trim(msg)//' indklmn'
1574 0 : nn_int_arr=nn_int_arr+siz_indklmn
1575 : end if
1576 8 : if (allocated(pawtab%klmntomn)) then
1577 0 : siz_klmntomn=size(pawtab%klmntomn) !(4,lmn2_size)
1578 0 : if (siz_klmntomn/=4*pawtab%lmn2_size) msg=trim(msg)//' klmntomn'
1579 0 : nn_int_arr=nn_int_arr+siz_klmntomn
1580 : end if
1581 8 : if (allocated(pawtab%kmix)) then
1582 0 : siz_kmix=size(pawtab%kmix) !(lmnmix_sz)
1583 0 : if (siz_kmix/=6*pawtab%lmnmix_sz) msg=trim(msg)//' kmix'
1584 0 : nn_int_arr=nn_int_arr+siz_kmix
1585 : end if
1586 8 : if (allocated(pawtab%lnproju)) then
1587 0 : siz_lnproju=size(pawtab%lnproju) !(nproju)
1588 0 : if (siz_lnproju/=pawtab%nproju) msg=trim(msg)//' lnproju'
1589 0 : nn_int_arr=nn_int_arr+siz_lnproju
1590 : end if
1591 : end if ! full_broadcast
1592 :
1593 : !Reals arrays (read from psp file)
1594 : !-------------------------------------------------------------------------
1595 78 : siz_coredens=0 ; siz_coretau=0 ; siz_dij0=0 ; siz_kij=0 ; siz_fock=0
1596 78 : siz_phi=0 ; siz_rhoij0=0 ; siz_shape_alpha=0
1597 78 : siz_shape_q=0 ; siz_shapefunc=0 ; siz_tcoredens=0; siz_tcoretau=0
1598 78 : siz_tcorespl=0 ; siz_tcoretauspl=0; siz_tphi=0 ; siz_tproj=0
1599 78 : siz_tvalespl=0 ; siz_vhtnzc=0 ; siz_vhnzc=0 ; siz_vminushalf=0
1600 78 : nn_int=nn_int+20
1601 :
1602 78 : if (allocated(pawtab%coredens)) then
1603 70 : siz_coredens=size(pawtab%coredens) !(core_mesh_size)
1604 70 : if (siz_coredens/=pawtab%core_mesh_size) &
1605 0 : & msg=trim(msg)//' coredens'
1606 70 : nn_dpr=nn_dpr+siz_coredens
1607 : end if
1608 78 : if (allocated(pawtab%coretau)) then
1609 2 : siz_coretau=size(pawtab%coretau) !(coretau_mesh_size)
1610 2 : if (siz_coretau/=pawtab%coretau_mesh_size) &
1611 0 : & msg=trim(msg)//' coretau'
1612 2 : nn_dpr=nn_dpr+siz_coretau
1613 : end if
1614 78 : if (allocated(pawtab%dij0)) then
1615 78 : siz_dij0=size(pawtab%dij0) !(lmn2_size)
1616 78 : if (siz_dij0/=pawtab%lmn2_size) msg=trim(msg)//' dij0'
1617 78 : nn_dpr=nn_dpr+siz_dij0
1618 : end if
1619 78 : if (allocated(pawtab%ex_cvij)) then
1620 29 : siz_fock=size(pawtab%ex_cvij) !(lmn2_size)
1621 29 : if (siz_fock/=pawtab%lmn2_size) msg=trim(msg)//' fock'
1622 29 : nn_dpr=nn_dpr+siz_fock
1623 : end if
1624 78 : if (allocated(pawtab%kij)) then
1625 0 : siz_kij=size(pawtab%kij) !(lmn2_size)
1626 0 : if (siz_kij/=pawtab%lmn2_size) msg=trim(msg)//' kij'
1627 0 : nn_dpr=nn_dpr+siz_kij
1628 : end if
1629 78 : if (allocated(pawtab%phi)) then
1630 210 : siz_phi=size(pawtab%phi) !(partialwave_mesh_size, basis_size)
1631 70 : if (siz_phi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' phi'
1632 70 : nn_dpr=nn_dpr+siz_phi
1633 : end if
1634 78 : if (allocated(pawtab%rhoij0)) then
1635 70 : siz_rhoij0=size(pawtab%rhoij0) !(lmn2_size)
1636 70 : if (siz_rhoij0/=pawtab%lmn2_size) msg=trim(msg)//' rhoij0'
1637 70 : nn_dpr=nn_dpr+siz_rhoij0
1638 : end if
1639 78 : if (allocated(pawtab%shape_alpha)) then
1640 21 : siz_shape_alpha=size(pawtab%shape_alpha) !(2,l_size)
1641 7 : if (siz_shape_alpha/=pawtab%l_size*2) msg=trim(msg)//' shape_alpha'
1642 7 : nn_dpr=nn_dpr+siz_shape_alpha
1643 : end if
1644 78 : if (allocated(pawtab%shape_q)) then
1645 21 : siz_shape_q=size(pawtab%shape_q) !(2,l_size)
1646 7 : if (siz_shape_q/=pawtab%l_size*2) msg=trim(msg)//' shape_q'
1647 7 : nn_dpr=nn_dpr+siz_shape_q
1648 : end if
1649 78 : if (allocated(pawtab%shapefunc)) then
1650 0 : siz_shapefunc=size(pawtab%shapefunc) !(mesh_size,l_size)
1651 0 : if (siz_shapefunc/=pawtab%mesh_size*pawtab%l_size) msg=trim(msg)//' shapefunc'
1652 0 : nn_dpr=nn_dpr+siz_shapefunc
1653 : end if
1654 78 : if (allocated(pawtab%tcoredens)) then
1655 210 : siz_tcoredens=size(pawtab%tcoredens) !(core_mesh_size,1 or 6)
1656 70 : if (siz_tcoredens/=pawtab%core_mesh_size.and.siz_tcoredens/=6*pawtab%core_mesh_size) &
1657 0 : & msg=trim(msg)//' tcoredens'
1658 70 : nn_dpr=nn_dpr+siz_tcoredens
1659 : end if
1660 78 : if (allocated(pawtab%tcoretau)) then
1661 2 : siz_tcoretau=size(pawtab%tcoretau) !(coretau_mesh_size,1)
1662 2 : if (siz_tcoretau/=pawtab%coretau_mesh_size) &
1663 0 : & msg=trim(msg)//' tcoretau'
1664 2 : nn_dpr=nn_dpr+siz_tcoretau
1665 : end if
1666 78 : if (allocated(pawtab%tcorespl)) then
1667 210 : siz_tcorespl=size(pawtab%tcorespl) !(mqgrid,2)
1668 70 : if (siz_tcorespl/=pawtab%mqgrid*2) msg=trim(msg)//' tcorespl'
1669 70 : nn_dpr=nn_dpr+siz_tcorespl
1670 : end if
1671 78 : if (allocated(pawtab%tcoretauspl)) then
1672 6 : siz_tcoretauspl=size(pawtab%tcoretauspl) !(mqgrid,2)
1673 2 : if (siz_tcoretauspl/=pawtab%mqgrid*2.and.siz_tcoretauspl/=0) msg=trim(msg)//' tcoretauspl'
1674 2 : nn_dpr=nn_dpr+siz_tcoretauspl
1675 : end if
1676 78 : if (allocated(pawtab%tphi)) then
1677 210 : siz_tphi=size(pawtab%tphi) !(partialwave_mesh_size, basis_size)
1678 70 : if (siz_tphi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' tphi'
1679 70 : nn_dpr=nn_dpr+siz_tphi
1680 : end if
1681 78 : if (allocated(pawtab%tproj)) then
1682 0 : siz_tproj=size(pawtab%tproj) !(???,basis_size)
1683 0 : if (mod(siz_tproj,pawtab%basis_size)/=0) msg=trim(msg)//' tproj'
1684 0 : nn_dpr=nn_dpr+siz_tproj
1685 : end if
1686 78 : if (allocated(pawtab%tvalespl)) then
1687 135 : siz_tvalespl=size(pawtab%tvalespl) !(mqgrid or mesh_size or tnvale_mesh_size,2)
1688 45 : if (siz_tvalespl/=2*pawtab%mqgrid.and.siz_tvalespl/=2*pawtab%mesh_size.and. &
1689 0 : & siz_tvalespl/=2*pawtab%tnvale_mesh_size) msg=trim(msg)//' tvalespl'
1690 45 : nn_dpr=nn_dpr+siz_tvalespl
1691 : end if
1692 78 : if (allocated(pawtab%vhtnzc)) then
1693 70 : siz_vhtnzc=size(pawtab%vhtnzc) !(mesh_size)
1694 70 : if (siz_vhtnzc<pawtab%mesh_size) msg=trim(msg)//' vhtnzc'
1695 70 : nn_dpr=nn_dpr+siz_vhtnzc
1696 : end if
1697 78 : if (allocated(pawtab%vhnzc)) then
1698 70 : siz_vhnzc=size(pawtab%vhnzc) !(mesh_size)
1699 70 : if (siz_vhnzc/=pawtab%mesh_size) msg=trim(msg)//' vhnzc'
1700 70 : nn_dpr=nn_dpr+siz_vhnzc
1701 : end if
1702 78 : if (allocated(pawtab%vminushalf)) then
1703 0 : siz_vminushalf=size(pawtab%vminushalf) !(mesh_size)
1704 0 : if (siz_vminushalf/=pawtab%vminus_mesh_size) msg=trim(msg)//' vvminushalf'
1705 0 : nn_dpr=nn_dpr+siz_vminushalf
1706 : end if
1707 :
1708 : !Reals arrays (depending on the parameters of the calculation)
1709 : !-------------------------------------------------------------------------
1710 78 : siz_dltij=0 ; siz_dshpfunc=0
1711 78 : siz_eijkl=0 ; siz_eijkl_sr=0 ; siz_euijkl=0 ; siz_euij_fll=0
1712 78 : siz_fk=0 ; siz_gammaij=0 ; siz_gnorm=0
1713 78 : siz_nabla_ij=0 ; siz_nabla_im_ij=0
1714 78 : siz_nablaphi=0 ; siz_phiphj=0 ; siz_phiphjint=0 ; siz_ph0phiint=0
1715 78 : siz_proj=0 ; siz_proj2=0 ;
1716 78 : siz_qgrid_shp=0; siz_qijl=0 ; siz_rad_for_spline=0
1717 78 : siz_shapefncg=0; siz_sij=0 ; siz_tnablaphi=0 ; siz_tphitphj=0
1718 78 : siz_vee=0 ; siz_vex=0 ; siz_zioneff=0
1719 78 : if (full_broadcast) then
1720 8 : nn_int=nn_int+27
1721 8 : if (allocated(pawtab%dltij)) then
1722 0 : siz_dltij=size(pawtab%dltij) !(lmn2_size)
1723 0 : if (siz_dltij/=pawtab%lmn2_size) msg=trim(msg)//' dltij'
1724 0 : nn_dpr=nn_dpr+siz_dltij
1725 : end if
1726 8 : if (allocated(pawtab%dshpfunc)) then
1727 0 : siz_dshpfunc=size(pawtab%dshpfunc) !(mesh_size,l_size,4)
1728 0 : if (siz_dshpfunc/=pawtab%mesh_size*pawtab%l_size*4) msg=trim(msg)//' dshpfunc'
1729 0 : nn_dpr=nn_dpr+siz_dshpfunc
1730 : end if
1731 8 : if (allocated(pawtab%eijkl)) then
1732 0 : siz_eijkl=size(pawtab%eijkl) !(lmn2_size,lmn2_size)
1733 0 : if (siz_eijkl/=pawtab%lmn2_size*pawtab%lmn2_size) msg=trim(msg)//' eijkl'
1734 0 : nn_dpr=nn_dpr+siz_eijkl
1735 : end if
1736 8 : if (allocated(pawtab%eijkl_sr)) then
1737 0 : siz_eijkl_sr=size(pawtab%eijkl_sr) !(lmn2_size,lmn2_size)
1738 0 : if (siz_eijkl_sr/=pawtab%lmn2_size*pawtab%lmn2_size) msg=trim(msg)//' eijkl_sr'
1739 0 : nn_dpr=nn_dpr+siz_eijkl_sr
1740 : end if
1741 8 : if (allocated(pawtab%euijkl)) then
1742 0 : siz_euijkl=size(pawtab%euijkl) !(3,lmn_size,lmn_size,lmn_size,lmn_size)
1743 0 : if (siz_euijkl/=3*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size) msg=trim(msg)//' euijkl'
1744 0 : nn_dpr=nn_dpr+siz_euijkl
1745 : end if
1746 8 : if (allocated(pawtab%euij_fll)) then
1747 0 : siz_euij_fll=size(pawtab%euij_fll) !(2,2,lmn_size,lmn_size,lmn_size,lmn_size)
1748 0 : if (siz_euij_fll/=4*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size) msg=trim(msg)//' euij_fll'
1749 0 : nn_dpr=nn_dpr+siz_euij_fll
1750 : end if
1751 8 : if (allocated(pawtab%fk)) then
1752 0 : siz_fk=size(pawtab%fk) !(6,4)
1753 0 : if (siz_fk/=24) msg=trim(msg)//' fk'
1754 0 : nn_dpr=nn_dpr+siz_fk
1755 : end if
1756 8 : if (allocated(pawtab%gammaij)) then
1757 0 : siz_gammaij=size(pawtab%gammaij) !(l_size)
1758 0 : if (siz_gammaij/=pawtab%l_size) msg=trim(msg)//' gammaij'
1759 0 : nn_dpr=nn_dpr+siz_gammaij
1760 : end if
1761 8 : if (allocated(pawtab%gnorm)) then
1762 0 : siz_gnorm=size(pawtab%gnorm) !(l_size)
1763 0 : if (siz_gnorm/=pawtab%l_size) msg=trim(msg)//' gnorm'
1764 0 : nn_dpr=nn_dpr+siz_gnorm
1765 : end if
1766 8 : if (allocated(pawtab%nabla_ij)) then
1767 0 : siz_nabla_ij=size(pawtab%nabla_ij) !(3,lmn_size,lmn_size)
1768 0 : if (siz_nabla_ij/=pawtab%lmn_size) msg=trim(msg)//' nabla_ij'
1769 0 : nn_dpr=nn_dpr+siz_nabla_ij
1770 : end if
1771 8 : if (allocated(pawtab%nabla_im_ij)) then
1772 0 : siz_nabla_im_ij=size(pawtab%nabla_im_ij) !(3,lmn_size,lmn_size)
1773 0 : if (siz_nabla_im_ij/=pawtab%lmn_size) msg=trim(msg)//' nabla_im_ij'
1774 0 : nn_dpr=nn_dpr+siz_nabla_im_ij
1775 : end if
1776 8 : if (allocated(pawtab%nablaphi)) then
1777 0 : siz_phi=size(pawtab%nablaphi) !(partialwave_mesh_size, basis_size)
1778 0 : if (siz_nablaphi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' nablaphi'
1779 : nn_dpr=nn_dpr+siz_nablaphi
1780 : end if
1781 8 : if (allocated(pawtab%phiphj)) then
1782 0 : siz_phiphj=size(pawtab%phiphj) !(mesh_size,ij_size)
1783 0 : if (siz_phiphj/=pawtab%mesh_size*pawtab%ij_size) msg=trim(msg)//' phiphj'
1784 0 : nn_dpr=nn_dpr+siz_phiphj
1785 : end if
1786 8 : if (allocated(pawtab%phiphjint)) then
1787 0 : siz_phiphjint=size(pawtab%phiphjint) !(ij_proj)
1788 0 : if (siz_phiphjint/=pawtab%ij_proj) msg=trim(msg)//' phiphjint'
1789 0 : nn_dpr=nn_dpr+siz_phiphjint
1790 : end if
1791 8 : if (allocated(pawtab%ph0phiint)) then
1792 0 : siz_ph0phiint=size(pawtab%ph0phiint) !(ij_proj)
1793 0 : if (siz_ph0phiint/=pawtab%ij_proj) msg=trim(msg)//' ph0phiint'
1794 0 : nn_dpr=nn_dpr+siz_ph0phiint
1795 : end if
1796 8 : if (allocated(pawtab%proj)) then
1797 0 : siz_proj=size(pawtab%proj)
1798 0 : nn_dpr=nn_dpr+siz_proj
1799 : end if
1800 8 : if (allocated(pawtab%proj2)) then
1801 0 : siz_proj2=size(pawtab%proj2)
1802 0 : nn_dpr=nn_dpr+siz_proj2
1803 : end if
1804 8 : if (allocated(pawtab%qgrid_shp)) then
1805 0 : siz_qgrid_shp=size(pawtab%qgrid_shp) !(mqgrid_shp)
1806 0 : if (siz_qgrid_shp/=pawtab%mqgrid_shp) msg=trim(msg)//' qgrid_shp'
1807 0 : nn_dpr=nn_dpr+siz_qgrid_shp
1808 : end if
1809 8 : if (allocated(pawtab%qijl)) then
1810 0 : siz_qijl=size(pawtab%qijl) !(l_size**2,lmn2_size)
1811 0 : if (siz_qijl/=pawtab%l_size**2*pawtab%lmn2_size) msg=trim(msg)//' qijl'
1812 0 : nn_dpr=nn_dpr+siz_qijl
1813 : end if
1814 8 : if (allocated(pawtab%rad_for_spline)) then
1815 0 : siz_rad_for_spline=size(pawtab%rad_for_spline) !(mesh_size)
1816 0 : if (siz_rad_for_spline/=pawtab%mesh_size) msg=trim(msg)//' rad_for_spline'
1817 0 : nn_dpr=nn_dpr+siz_rad_for_spline
1818 : end if
1819 8 : if (allocated(pawtab%shapefncg)) then
1820 0 : siz_shapefncg=size(pawtab%shapefncg) !(mqgrid_shp,2,l_size)
1821 0 : if (siz_shapefncg/=2*pawtab%mqgrid_shp*pawtab%l_size) msg=trim(msg)//' shapefncg'
1822 0 : nn_dpr=nn_dpr+siz_shapefncg
1823 : end if
1824 8 : if (allocated(pawtab%sij)) then
1825 0 : siz_sij=size(pawtab%sij) !(lmn2_size)
1826 0 : if (siz_sij/=pawtab%lmn2_size) msg=trim(msg)//' sij'
1827 0 : nn_dpr=nn_dpr+siz_sij
1828 : end if
1829 8 : if (allocated(pawtab%tnablaphi)) then
1830 0 : siz_tnablaphi=size(pawtab%tnablaphi) !(partialwave_mesh_size, basis_size)
1831 0 : if (siz_tnablaphi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' tnablaphi'
1832 0 : nn_dpr=nn_dpr+siz_tnablaphi
1833 : end if
1834 8 : if (allocated(pawtab%tphitphj)) then
1835 0 : siz_tphitphj=size(pawtab%tphitphj) !(mesh_size,ij_size)
1836 0 : if (siz_tphitphj/=pawtab%mesh_size*pawtab%ij_size) msg=trim(msg)//' tphitphj'
1837 0 : nn_dpr=nn_dpr+siz_tphitphj
1838 : end if
1839 8 : if (allocated(pawtab%vee)) then
1840 0 : siz_vee=size(pawtab%vee) !(2*lpawu+1,2*lpawu+1,2*lpawu+1,2*lpawu+1)
1841 0 : if (siz_vee/=(2*pawtab%lpawu+1)**4) msg=trim(msg)//' vee'
1842 0 : nn_dpr=nn_dpr+siz_vee
1843 : end if
1844 8 : if (allocated(pawtab%vex)) then
1845 0 : siz_vex=size(pawtab%vex) !(2*lexexch+1,2*lexexch+1,2*lexexch+1,2*lexexch+1,4)
1846 0 : if (siz_vex/=4*(2*pawtab%lpawu+1)**4) msg=trim(msg)//' vex'
1847 0 : nn_dpr=nn_dpr+siz_vex
1848 : end if
1849 8 : if (allocated(pawtab%zioneff)) then
1850 0 : siz_zioneff=size(pawtab%zioneff) !(ij_proj)
1851 0 : if (siz_zioneff/=pawtab%ij_proj) msg=trim(msg)//' zioneff'
1852 0 : nn_dpr=nn_dpr+siz_zioneff
1853 : end if
1854 : end if ! full_broadcast
1855 :
1856 : !Datastructures (read from psp file)
1857 : !-------------------------------------------------------------------------
1858 78 : siz_wvl_pngau=0 ; siz_wvl_parg=0 ; siz_wvl_pfac=0
1859 78 : siz_wvl_rholoc_rad=0 ; siz_wvl_rholoc_d=0
1860 78 : siz_wvlpaw=0
1861 78 : nn_int=nn_int+1
1862 78 : if (associated(pawtab%wvl)) then
1863 0 : siz_wvlpaw=1
1864 : nn_int=nn_int+3
1865 : ! wvl%npspcode_init_guess,wvl%ptotgau
1866 0 : nn_int=nn_int+2
1867 0 : if (allocated(pawtab%wvl%pngau)) then
1868 0 : siz_wvl_pngau=size(pawtab%wvl%pngau) !(basis_size)
1869 0 : if (siz_wvl_pngau/=pawtab%basis_size) msg=trim(msg)//' wvl_pngau'
1870 0 : nn_int_arr=nn_int_arr+siz_wvl_pngau
1871 : end if
1872 0 : if (allocated(pawtab%wvl%parg)) then
1873 0 : siz_wvl_parg=size(pawtab%wvl%parg) !(2,ptotgau)
1874 0 : if (siz_wvl_parg/=2*pawtab%wvl%ptotgau) msg=trim(msg)//' wvl_parg'
1875 : nn_dpr_arr=nn_dpr_arr+siz_wvl_parg
1876 : end if
1877 0 : if (allocated(pawtab%wvl%pfac)) then
1878 0 : siz_wvl_pfac=size(pawtab%wvl%pfac ) !(2,ptotgau)
1879 0 : if (siz_wvl_pfac/=2*pawtab%wvl%ptotgau) msg=trim(msg)//' wvl_pfac'
1880 0 : nn_dpr_arr=nn_dpr_arr+siz_wvl_pfac
1881 : end if
1882 : ! wvl%rholoc%msz
1883 0 : nn_int=nn_int+3
1884 0 : if (pawtab%wvl%rholoc%msz>0) then
1885 0 : if (allocated(pawtab%wvl%rholoc%rad)) then
1886 0 : siz_wvl_rholoc_rad=size(pawtab%wvl%rholoc%rad) !(msz)
1887 0 : if (siz_wvl_rholoc_rad/=pawtab%wvl%rholoc%msz) msg=trim(msg)//' wvl_rholoc_rad'
1888 0 : nn_dpr_arr=nn_dpr_arr+siz_wvl_rholoc_rad
1889 : end if
1890 0 : if (allocated(pawtab%wvl%rholoc%d)) then
1891 0 : siz_wvl_rholoc_d=size(pawtab%wvl%rholoc%d) !(msz,4)
1892 0 : if (siz_wvl_rholoc_d/=4*pawtab%wvl%rholoc%msz) msg=trim(msg)//' wvl_rholoc_d'
1893 0 : nn_dpr_arr=nn_dpr_arr+siz_wvl_rholoc_d
1894 : end if
1895 : end if
1896 : end if
1897 :
1898 : !Datastructures (depending on the parameters of the calculation)
1899 : !-------------------------------------------------------------------------
1900 : ! Nothing
1901 :
1902 : ! Are the sizes OK ?
1903 78 : if (trim(msg)/='') then
1904 : write(msg0,'(3a)') &
1905 0 : & 'There is a problem with the size of the following array(s):',ch10,trim(msg)
1906 0 : LIBPAW_BUG(msg0)
1907 : end if
1908 :
1909 : end if ! me=0
1910 :
1911 : !Broadcast the sizes of buffers
1912 : !=========================================================================
1913 :
1914 : if (me==0) then
1915 78 : nn(1)=nn_int ; nn(2)=nn_int_arr
1916 78 : nn(3)=nn_dpr ; nn(4)=nn_dpr_arr
1917 : end if
1918 300 : call xmpi_bcast(nn,0,comm_mpi,ierr)
1919 300 : if (me/=0) then
1920 222 : nn_int=nn(1) ; nn_int_arr=nn(2)
1921 222 : nn_dpr=nn(3) ; nn_dpr_arr=nn(4)
1922 : end if
1923 :
1924 : !Broadcast all the integer: sizes, integer scalars, integer arrays
1925 : !=========================================================================
1926 :
1927 900 : LIBPAW_ALLOCATE(list_int,(nn_int+nn_int_arr))
1928 :
1929 : !Fill the buffer of the sender
1930 : !-------------------------------------------------------------------------
1931 300 : if (me==0) then
1932 78 : ii=1
1933 :
1934 : !First the data read from a psp file
1935 : !...................................
1936 :
1937 : !Sizes of arrays (read from psp file)
1938 78 : list_int(ii)=siz_indlmn ;ii=ii+1
1939 78 : list_int(ii)=siz_orbitals ;ii=ii+1
1940 78 : list_int(ii)=siz_coredens ;ii=ii+1
1941 78 : list_int(ii)=siz_coretau ;ii=ii+1
1942 78 : list_int(ii)=siz_dij0 ;ii=ii+1
1943 78 : list_int(ii)=siz_kij ;ii=ii+1
1944 78 : list_int(ii)=siz_fock ;ii=ii+1
1945 78 : list_int(ii)=siz_phi ;ii=ii+1
1946 78 : list_int(ii)=siz_rhoij0 ;ii=ii+1
1947 78 : list_int(ii)=siz_shape_alpha ;ii=ii+1
1948 78 : list_int(ii)=siz_shape_q ;ii=ii+1
1949 78 : list_int(ii)=siz_shapefunc ;ii=ii+1
1950 78 : list_int(ii)=siz_tcoredens ;ii=ii+1
1951 78 : list_int(ii)=siz_tcoretau ;ii=ii+1
1952 78 : list_int(ii)=siz_tcorespl ;ii=ii+1
1953 78 : list_int(ii)=siz_tcoretauspl ;ii=ii+1
1954 78 : list_int(ii)=siz_tphi ;ii=ii+1
1955 78 : list_int(ii)=siz_tproj ;ii=ii+1
1956 78 : list_int(ii)=siz_tvalespl ;ii=ii+1
1957 78 : list_int(ii)=siz_vhtnzc ;ii=ii+1
1958 78 : list_int(ii)=siz_vhnzc ;ii=ii+1
1959 78 : list_int(ii)=siz_vminushalf ;ii=ii+1
1960 78 : list_int(ii)=siz_wvlpaw ;ii=ii+1
1961 : !Integers (read from psp file)
1962 78 : list_int(ii)=pawtab%basis_size ;ii=ii+1
1963 78 : list_int(ii)=pawtab%has_fock ;ii=ii+1
1964 78 : list_int(ii)=pawtab%has_kij ;ii=ii+1
1965 78 : list_int(ii)=pawtab%has_shapefncg ;ii=ii+1
1966 78 : list_int(ii)=pawtab%has_nabla ;ii=ii+1
1967 78 : list_int(ii)=pawtab%has_nablaphi ; ii=ii+1
1968 78 : list_int(ii)=pawtab%has_tproj ;ii=ii+1
1969 78 : list_int(ii)=pawtab%has_tvale ;ii=ii+1
1970 78 : list_int(ii)=pawtab%has_coretau ;ii=ii+1
1971 78 : list_int(ii)=pawtab%has_vhtnzc ;ii=ii+1
1972 78 : list_int(ii)=pawtab%has_vhnzc ;ii=ii+1
1973 78 : list_int(ii)=pawtab%has_vminushalf ;ii=ii+1
1974 78 : list_int(ii)=pawtab%has_wvl ;ii=ii+1
1975 78 : list_int(ii)=pawtab%ij_size ;ii=ii+1
1976 78 : list_int(ii)=pawtab%l_size ;ii=ii+1
1977 78 : list_int(ii)=pawtab%lmn_size ;ii=ii+1
1978 78 : list_int(ii)=pawtab%lmn2_size ;ii=ii+1
1979 78 : list_int(ii)=pawtab%mesh_size ;ii=ii+1
1980 78 : list_int(ii)=pawtab%partialwave_mesh_size ;ii=ii+1
1981 78 : list_int(ii)=pawtab%core_mesh_size ;ii=ii+1
1982 78 : list_int(ii)=pawtab%coretau_mesh_size ;ii=ii+1
1983 78 : list_int(ii)=pawtab%vminus_mesh_size ;ii=ii+1
1984 78 : list_int(ii)=pawtab%tnvale_mesh_size ;ii=ii+1
1985 78 : list_int(ii)=pawtab%mqgrid ;ii=ii+1
1986 78 : list_int(ii)=pawtab%shape_lambda ;ii=ii+1
1987 78 : list_int(ii)=pawtab%shape_type ;ii=ii+1
1988 78 : list_int(ii)=pawtab%usetcore ;ii=ii+1
1989 78 : list_int(ii)=pawtab%usexcnhat ;ii=ii+1
1990 : !Integer arrays (read from psp file)
1991 78 : if (siz_indlmn>0) then
1992 140 : list_int(ii:ii+siz_indlmn-1)=reshape(pawtab%indlmn,(/siz_indlmn/))
1993 70 : ii=ii+siz_indlmn
1994 : end if
1995 78 : if (siz_orbitals>0) then
1996 390 : list_int(ii:ii+siz_orbitals-1)=pawtab%orbitals(1:siz_orbitals)
1997 : ii=ii+siz_orbitals
1998 : end if
1999 : !Integers in datastructures (read from psp file)
2000 78 : if (siz_wvlpaw==1) then
2001 0 : list_int(ii)=siz_wvl_pngau ;ii=ii+1
2002 0 : list_int(ii)=siz_wvl_parg ;ii=ii+1
2003 0 : list_int(ii)=siz_wvl_pfac ;ii=ii+1
2004 0 : list_int(ii)=pawtab%wvl%npspcode_init_guess ;ii=ii+1
2005 0 : list_int(ii)=pawtab%wvl%ptotgau ;ii=ii+1
2006 0 : if (siz_wvl_pngau>0) then
2007 0 : list_int(ii:ii+siz_wvl_pngau-1)=pawtab%wvl%pngau(1:siz_wvl_pngau)
2008 : ii=ii+siz_wvl_pngau
2009 : end if
2010 0 : list_int(ii)=siz_wvl_rholoc_rad ;ii=ii+1
2011 0 : list_int(ii)=siz_wvl_rholoc_d ;ii=ii+1
2012 0 : list_int(ii)=pawtab%wvl%rholoc%msz ;ii=ii+1
2013 : end if
2014 :
2015 : !Then the data initialized later
2016 : !...................................
2017 78 : if (full_broadcast) then
2018 :
2019 : !Sizes of arrays
2020 8 : list_int(ii)=siz_indklmn ;ii=ii+1
2021 8 : list_int(ii)=siz_klmntomn ;ii=ii+1
2022 8 : list_int(ii)=siz_kmix ;ii=ii+1
2023 8 : list_int(ii)=siz_lnproju ;ii=ii+1
2024 8 : list_int(ii)=siz_dltij ;ii=ii+1
2025 8 : list_int(ii)=siz_dshpfunc ;ii=ii+1
2026 8 : list_int(ii)=siz_eijkl ;ii=ii+1
2027 8 : list_int(ii)=siz_eijkl_sr ;ii=ii+1
2028 8 : list_int(ii)=siz_euijkl ;ii=ii+1
2029 8 : list_int(ii)=siz_euij_fll ;ii=ii+1
2030 8 : list_int(ii)=siz_fk ;ii=ii+1
2031 8 : list_int(ii)=siz_gammaij ;ii=ii+1
2032 8 : list_int(ii)=siz_gnorm ;ii=ii+1
2033 8 : list_int(ii)=siz_nabla_ij ;ii=ii+1
2034 8 : list_int(ii)=siz_nabla_im_ij ;ii=ii+1
2035 8 : list_int(ii)=siz_nablaphi; ii=ii+1
2036 8 : list_int(ii)=siz_phiphj ;ii=ii+1
2037 8 : list_int(ii)=siz_phiphjint ;ii=ii+1
2038 8 : list_int(ii)=siz_ph0phiint ;ii=ii+1
2039 8 : list_int(ii)=siz_proj ;ii=ii+1
2040 8 : list_int(ii)=siz_proj2 ;ii=ii+1
2041 8 : list_int(ii)=siz_qgrid_shp ;ii=ii+1
2042 8 : list_int(ii)=siz_qijl ;ii=ii+1
2043 8 : list_int(ii)=siz_rad_for_spline ;ii=ii+1
2044 8 : list_int(ii)=siz_shapefncg ;ii=ii+1
2045 8 : list_int(ii)=siz_sij ;ii=ii+1
2046 8 : list_int(ii)=siz_tnablaphi; ii=ii+1
2047 8 : list_int(ii)=siz_tphitphj ;ii=ii+1
2048 8 : list_int(ii)=siz_vee ;ii=ii+1
2049 8 : list_int(ii)=siz_vex ;ii=ii+1
2050 8 : list_int(ii)=siz_zioneff ;ii=ii+1
2051 : !Integers
2052 8 : list_int(ii)=pawtab%ij_proj ;ii=ii+1
2053 8 : list_int(ii)=pawtab%lcut_size ;ii=ii+1
2054 8 : list_int(ii)=pawtab%lexexch ;ii=ii+1
2055 8 : list_int(ii)=pawtab%lmnmix_sz ;ii=ii+1
2056 8 : list_int(ii)=pawtab%lpawu ;ii=ii+1
2057 8 : list_int(ii)=pawtab%mqgrid_shp ;ii=ii+1
2058 8 : list_int(ii)=pawtab%nproju ;ii=ii+1
2059 8 : list_int(ii)=pawtab%option_interaction_pawu ;ii=ii+1
2060 8 : list_int(ii)=pawtab%useexexch ;ii=ii+1
2061 8 : list_int(ii)=pawtab%usepawu ;ii=ii+1
2062 8 : list_int(ii)=pawtab%usepotzero ;ii=ii+1
2063 8 : list_int(ii)=pawtab%usespnorb ;ii=ii+1
2064 8 : list_int(ii)=pawtab%add_core_energy ;ii=ii+1
2065 : !Integer arrays
2066 8 : if (siz_indklmn>0) then
2067 0 : list_int(ii:ii+siz_indklmn-1)=reshape(pawtab%indklmn,(/siz_indklmn/))
2068 0 : ii=ii+siz_indklmn
2069 : end if
2070 8 : if (siz_klmntomn>0) then
2071 0 : list_int(ii:ii+siz_klmntomn-1)=reshape(pawtab%klmntomn,(/siz_klmntomn/))
2072 0 : ii=ii+siz_klmntomn
2073 : end if
2074 8 : if (siz_kmix>0) then
2075 0 : list_int(ii:ii+siz_kmix-1)=pawtab%kmix(1:siz_kmix)
2076 : ii=ii+siz_kmix
2077 : end if
2078 8 : if (siz_lnproju>0) then
2079 0 : list_int(ii:ii+siz_lnproju-1)=pawtab%lnproju(1:siz_lnproju)
2080 : ii=ii+siz_lnproju
2081 : end if
2082 : end if ! full_broadcast
2083 78 : ii=ii-1
2084 :
2085 78 : if (ii/=nn_int+nn_int_arr) then
2086 0 : msg='the number of loaded integers is not correct!'
2087 0 : LIBPAW_BUG(msg)
2088 : end if
2089 :
2090 : end if ! me=0
2091 :
2092 : !Perfom the communication
2093 : !-------------------------------------------------------------------------
2094 :
2095 300 : call xmpi_bcast(list_int,0,comm_mpi,ierr)
2096 :
2097 : !Fill the receiver from the buffer
2098 : !-------------------------------------------------------------------------
2099 300 : if (me/=0) then
2100 222 : ii=1
2101 :
2102 : !First the data read from a psp file
2103 : !...................................
2104 :
2105 : !Sizes of arrays (read from psp file)
2106 222 : siz_indlmn=list_int(ii) ;ii=ii+1
2107 222 : siz_orbitals=list_int(ii) ;ii=ii+1
2108 222 : siz_coredens=list_int(ii) ;ii=ii+1
2109 222 : siz_coretau=list_int(ii) ;ii=ii+1
2110 222 : siz_dij0=list_int(ii) ;ii=ii+1
2111 222 : siz_kij=list_int(ii) ;ii=ii+1
2112 222 : siz_fock=list_int(ii) ;ii=ii+1
2113 222 : siz_phi=list_int(ii) ;ii=ii+1
2114 222 : siz_rhoij0=list_int(ii) ;ii=ii+1
2115 222 : siz_shape_alpha=list_int(ii) ;ii=ii+1
2116 222 : siz_shape_q=list_int(ii) ;ii=ii+1
2117 222 : siz_shapefunc=list_int(ii) ;ii=ii+1
2118 222 : siz_tcoredens=list_int(ii) ;ii=ii+1
2119 222 : siz_tcoretau=list_int(ii) ;ii=ii+1
2120 222 : siz_tcorespl=list_int(ii) ;ii=ii+1
2121 222 : siz_tcoretauspl=list_int(ii) ;ii=ii+1
2122 222 : siz_tphi=list_int(ii) ;ii=ii+1
2123 222 : siz_tproj=list_int(ii) ;ii=ii+1
2124 222 : siz_tvalespl=list_int(ii) ;ii=ii+1
2125 222 : siz_vhtnzc=list_int(ii) ;ii=ii+1
2126 222 : siz_vhnzc=list_int(ii) ;ii=ii+1
2127 222 : siz_vminushalf=list_int(ii) ;ii=ii+1
2128 222 : siz_wvlpaw=list_int(ii) ;ii=ii+1
2129 : !Integers (read from psp file)
2130 222 : pawtab%basis_size=list_int(ii) ;ii=ii+1
2131 222 : pawtab%has_fock=list_int(ii) ;ii=ii+1
2132 222 : pawtab%has_kij=list_int(ii) ;ii=ii+1
2133 222 : pawtab%has_shapefncg=list_int(ii) ;ii=ii+1
2134 222 : pawtab%has_nabla=list_int(ii) ;ii=ii+1
2135 222 : pawtab%has_nablaphi=list_int(ii) ; ii=ii+1
2136 222 : pawtab%has_tproj=list_int(ii) ;ii=ii+1
2137 222 : pawtab%has_tvale=list_int(ii) ;ii=ii+1
2138 222 : pawtab%has_coretau=list_int(ii) ;ii=ii+1
2139 222 : pawtab%has_vhtnzc=list_int(ii) ;ii=ii+1
2140 222 : pawtab%has_vhnzc=list_int(ii) ;ii=ii+1
2141 222 : pawtab%has_vminushalf=list_int(ii) ;ii=ii+1
2142 222 : pawtab%has_wvl=list_int(ii) ;ii=ii+1
2143 222 : pawtab%ij_size=list_int(ii) ;ii=ii+1
2144 222 : pawtab%l_size=list_int(ii) ;ii=ii+1
2145 222 : pawtab%lmn_size=list_int(ii) ;ii=ii+1
2146 222 : pawtab%lmn2_size=list_int(ii) ;ii=ii+1
2147 222 : pawtab%mesh_size=list_int(ii) ;ii=ii+1
2148 222 : pawtab%partialwave_mesh_size=list_int(ii) ;ii=ii+1
2149 222 : pawtab%core_mesh_size=list_int(ii) ;ii=ii+1
2150 222 : pawtab%coretau_mesh_size=list_int(ii) ;ii=ii+1
2151 222 : pawtab%vminus_mesh_size=list_int(ii) ;ii=ii+1
2152 222 : pawtab%tnvale_mesh_size=list_int(ii) ;ii=ii+1
2153 222 : pawtab%mqgrid=list_int(ii) ;ii=ii+1
2154 222 : pawtab%shape_lambda=list_int(ii) ;ii=ii+1
2155 222 : pawtab%shape_type=list_int(ii) ;ii=ii+1
2156 222 : pawtab%usetcore=list_int(ii) ;ii=ii+1
2157 222 : pawtab%usexcnhat=list_int(ii) ;ii=ii+1
2158 : !Integer arrays (read from psp file)
2159 222 : if (allocated(pawtab%indlmn)) then
2160 21 : LIBPAW_DEALLOCATE(pawtab%indlmn)
2161 : end if
2162 222 : if (siz_indlmn>0) then
2163 618 : LIBPAW_ALLOCATE(pawtab%indlmn,(6,pawtab%lmn_size))
2164 16518 : pawtab%indlmn=reshape(list_int(ii:ii+siz_indlmn-1),(/6,pawtab%lmn_size/))
2165 206 : ii=ii+siz_indlmn
2166 : end if
2167 222 : if (allocated(pawtab%orbitals)) then
2168 21 : LIBPAW_DEALLOCATE(pawtab%orbitals)
2169 : end if
2170 222 : if (siz_orbitals>0) then
2171 618 : LIBPAW_ALLOCATE(pawtab%orbitals,(pawtab%basis_size))
2172 1356 : pawtab%orbitals=list_int(ii:ii+pawtab%basis_size-1)
2173 206 : ii=ii+siz_orbitals
2174 : end if
2175 : !Integers in datastructures (read from psp file)
2176 222 : if (siz_wvlpaw==1) then
2177 0 : call wvlpaw_allocate(pawtab%wvl)
2178 0 : siz_wvl_pngau=list_int(ii) ;ii=ii+1
2179 0 : siz_wvl_parg=list_int(ii) ;ii=ii+1
2180 0 : siz_wvl_pfac=list_int(ii) ;ii=ii+1
2181 0 : pawtab%wvl%npspcode_init_guess=list_int(ii) ;ii=ii+1
2182 0 : pawtab%wvl%ptotgau=list_int(ii) ;ii=ii+1
2183 0 : if (allocated(pawtab%wvl%pngau)) then
2184 0 : LIBPAW_DEALLOCATE(pawtab%wvl%pngau)
2185 : end if
2186 0 : if (siz_wvl_pngau>0) then
2187 0 : LIBPAW_ALLOCATE(pawtab%wvl%pngau,(pawtab%basis_size))
2188 0 : pawtab%wvl%pngau=list_int(ii:ii+pawtab%basis_size-1)
2189 0 : ii=ii+siz_wvl_pngau
2190 : end if
2191 0 : siz_wvl_rholoc_rad=list_int(ii) ;ii=ii+1
2192 0 : siz_wvl_rholoc_d=list_int(ii) ;ii=ii+1
2193 0 : pawtab%wvl%rholoc%msz=list_int(ii) ;ii=ii+1
2194 : end if
2195 :
2196 : !Then the data initialized later
2197 : !...................................
2198 222 : if (full_broadcast) then
2199 :
2200 : !Sizes of arrays
2201 16 : siz_indklmn=list_int(ii) ;ii=ii+1
2202 16 : siz_klmntomn=list_int(ii) ;ii=ii+1
2203 16 : siz_kmix=list_int(ii) ;ii=ii+1
2204 16 : siz_lnproju=list_int(ii) ;ii=ii+1
2205 16 : siz_dltij=list_int(ii) ;ii=ii+1
2206 16 : siz_dshpfunc=list_int(ii) ;ii=ii+1
2207 16 : siz_eijkl=list_int(ii) ;ii=ii+1
2208 16 : siz_eijkl_sr=list_int(ii) ;ii=ii+1
2209 16 : siz_euijkl=list_int(ii) ;ii=ii+1
2210 16 : siz_euij_fll=list_int(ii) ;ii=ii+1
2211 16 : siz_fk=list_int(ii) ;ii=ii+1
2212 16 : siz_gammaij=list_int(ii) ;ii=ii+1
2213 16 : siz_gnorm=list_int(ii) ;ii=ii+1
2214 16 : siz_nabla_ij=list_int(ii) ;ii=ii+1
2215 16 : siz_nabla_im_ij=list_int(ii) ;ii=ii+1
2216 16 : siz_nablaphi=list_int(ii) ;ii=ii+1
2217 16 : siz_phiphj=list_int(ii) ;ii=ii+1
2218 16 : siz_phiphjint=list_int(ii) ;ii=ii+1
2219 16 : siz_ph0phiint=list_int(ii) ;ii=ii+1
2220 16 : siz_proj=list_int(ii) ;ii=ii+1
2221 16 : siz_proj2=list_int(ii) ;ii=ii+1
2222 16 : siz_qgrid_shp=list_int(ii) ;ii=ii+1
2223 16 : siz_qijl=list_int(ii) ;ii=ii+1
2224 16 : siz_rad_for_spline=list_int(ii) ;ii=ii+1
2225 16 : siz_shapefncg=list_int(ii) ;ii=ii+1
2226 16 : siz_sij=list_int(ii) ;ii=ii+1
2227 16 : siz_tnablaphi=list_int(ii) ;ii=ii+1
2228 16 : siz_tphitphj=list_int(ii) ;ii=ii+1
2229 16 : siz_vee=list_int(ii) ;ii=ii+1
2230 16 : siz_vex=list_int(ii) ;ii=ii+1
2231 16 : siz_zioneff=list_int(ii) ;ii=ii+1
2232 : !Integers
2233 16 : pawtab%ij_proj=list_int(ii) ;ii=ii+1
2234 16 : pawtab%lcut_size=list_int(ii) ;ii=ii+1
2235 16 : pawtab%lexexch=list_int(ii) ;ii=ii+1
2236 16 : pawtab%lmnmix_sz=list_int(ii) ;ii=ii+1
2237 16 : pawtab%lpawu=list_int(ii) ;ii=ii+1
2238 16 : pawtab%mqgrid_shp=list_int(ii) ;ii=ii+1
2239 16 : pawtab%nproju=list_int(ii) ;ii=ii+1
2240 16 : pawtab%option_interaction_pawu=list_int(ii) ;ii=ii+1
2241 16 : pawtab%useexexch=list_int(ii) ;ii=ii+1
2242 16 : pawtab%usepawu=list_int(ii) ;ii=ii+1
2243 16 : pawtab%usepotzero=list_int(ii) ;ii=ii+1
2244 16 : pawtab%usespnorb=list_int(ii) ;ii=ii+1
2245 16 : pawtab%add_core_energy=list_int(ii) ;ii=ii+1
2246 : !Integer arrays
2247 16 : if (allocated(pawtab%indklmn)) then
2248 0 : LIBPAW_DEALLOCATE(pawtab%indklmn)
2249 : end if
2250 16 : if (siz_indklmn>0) then
2251 0 : LIBPAW_ALLOCATE(pawtab%indklmn,(8,pawtab%lmn2_size))
2252 0 : pawtab%indklmn=reshape(list_int(ii:ii+siz_indklmn-1),(/8,pawtab%lmn2_size/))
2253 0 : ii=ii+siz_indklmn
2254 : end if
2255 16 : if (allocated(pawtab%klmntomn)) then
2256 0 : LIBPAW_DEALLOCATE(pawtab%klmntomn)
2257 : end if
2258 16 : if (siz_klmntomn>0) then
2259 0 : LIBPAW_ALLOCATE(pawtab%klmntomn,(4,pawtab%lmn2_size))
2260 0 : pawtab%klmntomn=reshape(list_int(ii:ii+siz_klmntomn-1),(/4,pawtab%lmn2_size/))
2261 0 : ii=ii+siz_klmntomn
2262 : end if
2263 16 : if (allocated(pawtab%kmix)) then
2264 0 : LIBPAW_DEALLOCATE(pawtab%kmix)
2265 : end if
2266 16 : if (siz_kmix>0) then
2267 0 : LIBPAW_ALLOCATE(pawtab%kmix,(pawtab%lmnmix_sz))
2268 0 : pawtab%kmix=list_int(ii:ii+pawtab%lmnmix_sz-1)
2269 0 : ii=ii+siz_kmix
2270 : end if
2271 16 : if (allocated(pawtab%lnproju)) then
2272 0 : LIBPAW_DEALLOCATE(pawtab%lnproju)
2273 : end if
2274 16 : if (siz_lnproju>0) then
2275 0 : LIBPAW_ALLOCATE(pawtab%lnproju,(pawtab%nproju))
2276 0 : pawtab%lnproju=list_int(ii:ii+pawtab%nproju-1)
2277 0 : ii=ii+siz_lnproju
2278 : end if
2279 : end if ! full_broadcast
2280 222 : ii=ii-1
2281 :
2282 222 : if (ii/=nn_int+nn_int_arr) then
2283 0 : msg='the number of broadcasted integers is not correct!'
2284 0 : LIBPAW_BUG(msg)
2285 : end if
2286 :
2287 : end if ! me/=0
2288 300 : LIBPAW_DEALLOCATE(list_int)
2289 :
2290 : !Broadcast all the reals
2291 : !=========================================================================
2292 :
2293 900 : LIBPAW_ALLOCATE(list_dpr,(nn_dpr+nn_dpr_arr))
2294 :
2295 : !Fill the buffer of the sender
2296 : !-------------------------------------------------------------------------
2297 300 : if (me==0) then
2298 78 : ii=1
2299 :
2300 : !First the data read from a psp file
2301 : !...................................
2302 :
2303 : !Reals (read from psp file)
2304 78 : list_dpr(ii)=pawtab%beta ;ii=ii+1
2305 78 : list_dpr(ii)=pawtab%dncdq0 ;ii=ii+1
2306 78 : list_dpr(ii)=pawtab%d2ncdq0 ;ii=ii+1
2307 78 : list_dpr(ii)=pawtab%dnvdq0 ;ii=ii+1
2308 78 : list_dpr(ii)=pawtab%dtaucdq0 ;ii=ii+1
2309 78 : list_dpr(ii)=pawtab%eps ;ii=ii+1
2310 78 : list_dpr(ii)=pawtab%ex_cc ;ii=ii+1
2311 78 : list_dpr(ii)=pawtab%exccore ;ii=ii+1
2312 78 : list_dpr(ii)=pawtab%ekincore ;ii=ii+1
2313 78 : list_dpr(ii)=pawtab%sxccore ;ii=ii+1
2314 78 : list_dpr(ii)=pawtab%ehnzc ;ii=ii+1
2315 78 : list_dpr(ii)=pawtab%lamb_shielding ;ii=ii+1
2316 78 : list_dpr(ii)=pawtab%lambda ;ii=ii+1
2317 78 : list_dpr(ii)=pawtab%rpaw ;ii=ii+1
2318 78 : list_dpr(ii)=pawtab%rshp ;ii=ii+1
2319 78 : list_dpr(ii)=pawtab%rcore ;ii=ii+1
2320 78 : list_dpr(ii)=pawtab%rcoretau ;ii=ii+1
2321 78 : list_dpr(ii)=pawtab%shape_sigma ;ii=ii+1
2322 : !Reals arrays (read from psp file)
2323 78 : if (siz_coredens>0) then
2324 62994 : list_dpr(ii:ii+siz_coredens-1)=pawtab%coredens(1:siz_coredens)
2325 70 : ii=ii+siz_coredens
2326 : end if
2327 78 : if (siz_coretau>0) then
2328 2912 : list_dpr(ii:ii+siz_coretau-1)=pawtab%coretau(1:siz_coretau)
2329 : ii=ii+siz_coretau
2330 : end if
2331 78 : if (siz_dij0>0) then
2332 5730 : list_dpr(ii:ii+siz_dij0-1)=pawtab%dij0(1:siz_dij0)
2333 : ii=ii+siz_dij0
2334 : end if
2335 78 : if (siz_fock>0) then
2336 1883 : list_dpr(ii:ii+siz_fock-1)=pawtab%ex_cvij(1:siz_fock)
2337 : ii=ii+siz_fock
2338 : end if
2339 78 : if (siz_kij>0) then
2340 0 : list_dpr(ii:ii+siz_kij-1)=pawtab%kij(1:siz_kij)
2341 : ii=ii+siz_kij
2342 : end if
2343 78 : if (siz_phi>0) then
2344 140 : list_dpr(ii:ii+siz_phi-1)=reshape(pawtab%phi,(/siz_phi/))
2345 70 : ii=ii+siz_phi
2346 : end if
2347 78 : if (siz_rhoij0>0) then
2348 5434 : list_dpr(ii:ii+siz_rhoij0-1)=pawtab%rhoij0(1:siz_rhoij0)
2349 : ii=ii+siz_rhoij0
2350 : end if
2351 78 : if (siz_shape_alpha>0) then
2352 14 : list_dpr(ii:ii+siz_shape_alpha-1)=reshape(pawtab%shape_alpha,(/siz_shape_alpha/))
2353 7 : ii=ii+siz_shape_alpha
2354 : end if
2355 78 : if (siz_shape_q>0) then
2356 14 : list_dpr(ii:ii+siz_shape_q-1)=reshape(pawtab%shape_q,(/siz_shape_q/))
2357 7 : ii=ii+siz_shape_q
2358 : end if
2359 78 : if (siz_shapefunc>0) then
2360 0 : list_dpr(ii:ii+siz_shapefunc-1)=reshape(pawtab%shapefunc,(/siz_shapefunc/))
2361 0 : ii=ii+siz_shapefunc
2362 : end if
2363 78 : if (siz_tcoredens>0) then
2364 140 : list_dpr(ii:ii+siz_tcoredens-1)=reshape(pawtab%tcoredens,(/siz_tcoredens/))
2365 70 : ii=ii+siz_tcoredens
2366 : end if
2367 78 : if (siz_tcoretau>0) then
2368 4 : list_dpr(ii:ii+siz_tcoretau-1)=reshape(pawtab%tcoretau,(/siz_tcoretau/))
2369 2 : ii=ii+siz_tcoretau
2370 : end if
2371 78 : if (siz_tcorespl>0) then
2372 140 : list_dpr(ii:ii+siz_tcorespl-1)=reshape(pawtab%tcorespl,(/siz_tcorespl/))
2373 70 : ii=ii+siz_tcorespl
2374 : end if
2375 78 : if (siz_tcoretauspl>0) then
2376 4 : list_dpr(ii:ii+siz_tcoretauspl-1)=reshape(pawtab%tcoretauspl,(/siz_tcoretauspl/))
2377 2 : ii=ii+siz_tcoretauspl
2378 : end if
2379 78 : if (siz_tphi>0) then
2380 140 : list_dpr(ii:ii+siz_tphi-1)=reshape(pawtab%tphi,(/siz_tphi/))
2381 70 : ii=ii+siz_tphi
2382 : end if
2383 78 : if (siz_tproj>0) then
2384 0 : list_dpr(ii:ii+siz_tproj-1)=reshape(pawtab%tproj,(/siz_tproj/))
2385 0 : ii=ii+siz_tproj
2386 : end if
2387 78 : if (siz_tvalespl>0) then
2388 90 : list_dpr(ii:ii+siz_tvalespl-1)=reshape(pawtab%tvalespl,(/siz_tvalespl/))
2389 45 : ii=ii+siz_tvalespl
2390 : end if
2391 78 : if (siz_vhtnzc>0) then
2392 91146 : list_dpr(ii:ii+siz_vhtnzc-1)=pawtab%vhtnzc(1:siz_vhtnzc)
2393 : ii=ii+siz_vhtnzc
2394 : end if
2395 78 : if (siz_vhnzc>0) then
2396 62994 : list_dpr(ii:ii+siz_vhnzc-1)=pawtab%vhnzc(1:siz_vhnzc)
2397 : ii=ii+siz_vhnzc
2398 : end if
2399 78 : if (siz_vminushalf>0) then
2400 0 : list_dpr(ii:ii+siz_vminushalf-1)=pawtab%vminushalf(1:siz_vminushalf)
2401 : ii=ii+siz_vminushalf
2402 : end if
2403 : !Reals in datastructures (read from psp file)
2404 78 : if (siz_wvlpaw==1) then
2405 0 : if (siz_wvl_parg>0) then
2406 0 : list_dpr(ii:ii+siz_wvl_parg-1)=reshape(pawtab%wvl%parg,(/siz_wvl_parg/))
2407 0 : ii=ii+siz_wvl_parg
2408 : end if
2409 0 : if (siz_wvl_pfac>0) then
2410 0 : list_dpr(ii:ii+siz_wvl_pfac-1)=reshape(pawtab%wvl%pfac,(/siz_wvl_pfac/))
2411 0 : ii=ii+siz_wvl_pfac
2412 : end if
2413 0 : if (siz_wvl_rholoc_rad>0) then
2414 0 : list_dpr(ii:ii+siz_wvl_rholoc_rad-1)=pawtab%wvl%rholoc%rad(1:siz_wvl_rholoc_rad)
2415 : ii=ii+siz_wvl_rholoc_rad
2416 : end if
2417 0 : if (siz_wvl_rholoc_d>0) then
2418 0 : list_dpr(ii:ii+siz_wvl_rholoc_d-1)=reshape(pawtab%wvl%rholoc%d,(/siz_wvl_rholoc_d/))
2419 0 : ii=ii+siz_wvl_rholoc_d
2420 : end if
2421 : end if
2422 :
2423 : !Then the data initialized later
2424 : !...................................
2425 78 : if (full_broadcast) then
2426 :
2427 : !Reals
2428 8 : list_dpr(ii)=pawtab%exchmix ;ii=ii+1
2429 8 : list_dpr(ii)=pawtab%f4of2_sla ;ii=ii+1
2430 8 : list_dpr(ii)=pawtab%f6of2_sla ;ii=ii+1
2431 8 : list_dpr(ii)=pawtab%jpawu ;ii=ii+1
2432 8 : list_dpr(ii)=pawtab%upawu ;ii=ii+1
2433 : !Reals arrays
2434 8 : if (siz_dltij>0) then
2435 0 : list_dpr(ii:ii+siz_dltij-1)=pawtab%dltij(1:siz_dltij)
2436 : ii=ii+siz_dltij
2437 : end if
2438 8 : if (siz_dshpfunc>0) then
2439 0 : list_dpr(ii:ii+siz_dshpfunc-1)=reshape(pawtab%dshpfunc,(/siz_dshpfunc/))
2440 0 : ii=ii+siz_dshpfunc
2441 : end if
2442 8 : if (siz_eijkl>0) then
2443 0 : list_dpr(ii:ii+siz_eijkl-1)=reshape(pawtab%eijkl,(/siz_eijkl/))
2444 0 : ii=ii+siz_eijkl
2445 : end if
2446 8 : if (siz_eijkl_sr>0) then
2447 0 : list_dpr(ii:ii+siz_eijkl_sr-1)=reshape(pawtab%eijkl_sr,(/siz_eijkl_sr/))
2448 0 : ii=ii+siz_eijkl_sr
2449 : end if
2450 8 : if (siz_euijkl>0) then
2451 0 : list_dpr(ii:ii+siz_euijkl-1)=reshape(pawtab%euijkl,(/siz_euijkl/))
2452 0 : ii=ii+siz_euijkl
2453 : end if
2454 8 : if (siz_euij_fll>0) then
2455 0 : list_dpr(ii:ii+siz_euij_fll-1)=reshape(pawtab%euij_fll,(/siz_euij_fll/))
2456 0 : ii=ii+siz_euij_fll
2457 : end if
2458 8 : if (siz_fk>0) then
2459 0 : list_dpr(ii:ii+siz_fk-1)=reshape(pawtab%fk,(/siz_fk/))
2460 0 : ii=ii+siz_fk
2461 : end if
2462 8 : if (siz_gammaij>0) then
2463 0 : list_dpr(ii:ii+siz_gammaij-1)=pawtab%gammaij(1:siz_gammaij)
2464 : ii=ii+siz_gammaij
2465 : end if
2466 8 : if (siz_gnorm>0) then
2467 0 : list_dpr(ii:ii+siz_gnorm-1)=pawtab%gnorm(1:siz_gnorm)
2468 : ii=ii+siz_gnorm
2469 : end if
2470 8 : if (siz_nabla_ij>0) then
2471 0 : list_dpr(ii:ii+siz_nabla_ij-1)=reshape(pawtab%nabla_ij,(/siz_nabla_ij/))
2472 0 : ii=ii+siz_nabla_ij
2473 : end if
2474 8 : if (siz_nabla_im_ij>0) then
2475 0 : list_dpr(ii:ii+siz_nabla_im_ij-1)=reshape(pawtab%nabla_im_ij,(/siz_nabla_im_ij/))
2476 0 : ii=ii+siz_nabla_im_ij
2477 : end if
2478 8 : if (siz_nablaphi>0) then
2479 0 : list_dpr(ii:ii+siz_nablaphi-1)=reshape(pawtab%nablaphi,(/siz_nablaphi/))
2480 0 : ii=ii+siz_nablaphi
2481 : end if
2482 8 : if (siz_phiphj>0) then
2483 0 : list_dpr(ii:ii+siz_phiphj-1)=reshape(pawtab%phiphj,(/siz_phiphj/))
2484 0 : ii=ii+siz_phiphj
2485 : end if
2486 8 : if (siz_phiphjint>0) then
2487 0 : list_dpr(ii:ii+siz_phiphjint-1)=pawtab%phiphjint(1:siz_phiphjint)
2488 : ii=ii+siz_phiphjint
2489 : end if
2490 8 : if (siz_ph0phiint>0) then
2491 0 : list_dpr(ii:ii+siz_ph0phiint-1)=pawtab%ph0phiint(1:siz_ph0phiint)
2492 : ii=ii+siz_ph0phiint
2493 : end if
2494 8 : if (siz_proj>0) then
2495 0 : list_dpr(ii:ii+siz_proj-1)=pawtab%proj(1:siz_proj)
2496 : ii=ii+siz_proj
2497 : end if
2498 8 : if (siz_proj2>0) then
2499 0 : list_dpr(ii:ii+siz_proj2-1)=pawtab%proj2(1:siz_proj2)
2500 : ii=ii+siz_proj2
2501 : end if
2502 8 : if (siz_qgrid_shp>0) then
2503 0 : list_dpr(ii:ii+siz_qgrid_shp-1)=pawtab%qgrid_shp(1:siz_qgrid_shp)
2504 : ii=ii+siz_qgrid_shp
2505 : end if
2506 8 : if (siz_qijl>0) then
2507 0 : list_dpr(ii:ii+siz_qijl-1)=reshape(pawtab%qijl,(/siz_qijl/))
2508 0 : ii=ii+siz_qijl
2509 : end if
2510 8 : if (siz_rad_for_spline>0) then
2511 0 : list_dpr(ii:ii+siz_rad_for_spline-1)=pawtab%rad_for_spline(1:siz_rad_for_spline)
2512 : ii=ii+siz_rad_for_spline
2513 : end if
2514 8 : if (siz_shapefncg>0) then
2515 0 : list_dpr(ii:ii+siz_shapefncg-1)=reshape(pawtab%shapefncg,(/siz_shapefncg/))
2516 0 : ii=ii+siz_shapefncg
2517 : end if
2518 8 : if (siz_sij>0) then
2519 0 : list_dpr(ii:ii+siz_sij-1)=pawtab%sij(1:siz_sij)
2520 : ii=ii+siz_sij
2521 : end if
2522 8 : if (siz_tnablaphi>0) then
2523 0 : list_dpr(ii:ii+siz_tnablaphi-1)=reshape(pawtab%tnablaphi,(/siz_tnablaphi/))
2524 0 : ii=ii+siz_tnablaphi
2525 : end if
2526 8 : if (siz_tphitphj>0) then
2527 0 : list_dpr(ii:ii+siz_tphitphj-1)=reshape(pawtab%tphitphj,(/siz_tphitphj/))
2528 0 : ii=ii+siz_tphitphj
2529 : end if
2530 8 : if (siz_vee>0) then
2531 0 : list_dpr(ii:ii+siz_vee-1)=reshape(pawtab%vee,(/siz_vee/))
2532 0 : ii=ii+siz_vee
2533 : end if
2534 8 : if (siz_vex>0) then
2535 0 : list_dpr(ii:ii+siz_vex-1)=reshape(pawtab%vex,(/siz_vex/))
2536 0 : ii=ii+siz_vex
2537 : end if
2538 8 : if (siz_zioneff>0) then
2539 0 : list_dpr(ii:ii+siz_zioneff-1)=pawtab%zioneff(1:siz_zioneff)
2540 : ii=ii+siz_zioneff
2541 : end if
2542 :
2543 : end if ! full_broadcast
2544 78 : ii=ii-1
2545 78 : if (ii/=nn_dpr+nn_dpr_arr) then
2546 0 : msg='the number of loaded reals is not correct!'
2547 0 : LIBPAW_BUG(msg)
2548 : end if
2549 :
2550 : end if ! me=0
2551 :
2552 : !Perfom the communication
2553 : !-------------------------------------------------------------------------
2554 :
2555 300 : call xmpi_bcast(list_dpr,0,comm_mpi,ierr)
2556 :
2557 : !Fill the receiver from the buffer
2558 : !-------------------------------------------------------------------------
2559 300 : if (me/=0) then
2560 222 : ii=1
2561 :
2562 : !First the data read from a psp file
2563 : !...................................
2564 :
2565 : !Reals (read from psp file)
2566 222 : pawtab%beta=list_dpr(ii) ;ii=ii+1
2567 222 : pawtab%dncdq0=list_dpr(ii) ;ii=ii+1
2568 222 : pawtab%d2ncdq0=list_dpr(ii) ;ii=ii+1
2569 222 : pawtab%dnvdq0=list_dpr(ii) ;ii=ii+1
2570 222 : pawtab%dtaucdq0=list_dpr(ii) ;ii=ii+1
2571 222 : pawtab%eps=list_dpr(ii) ;ii=ii+1
2572 222 : pawtab%ex_cc=list_dpr(ii) ;ii=ii+1
2573 222 : pawtab%exccore=list_dpr(ii) ;ii=ii+1
2574 222 : pawtab%ekincore=list_dpr(ii) ;ii=ii+1
2575 222 : pawtab%sxccore=list_dpr(ii) ;ii=ii+1
2576 222 : pawtab%ehnzc=list_dpr(ii) ;ii=ii+1
2577 222 : pawtab%lamb_shielding=list_dpr(ii) ;ii=ii+1
2578 222 : pawtab%lambda=list_dpr(ii) ;ii=ii+1
2579 222 : pawtab%rpaw=list_dpr(ii) ;ii=ii+1
2580 222 : pawtab%rshp=list_dpr(ii) ;ii=ii+1
2581 222 : pawtab%rcore=list_dpr(ii) ;ii=ii+1
2582 222 : pawtab%rcoretau=list_dpr(ii) ;ii=ii+1
2583 222 : pawtab%shape_sigma=list_dpr(ii) ;ii=ii+1
2584 : !Reals arrays (read from psp file)
2585 222 : if (allocated(pawtab%coredens)) then
2586 21 : LIBPAW_DEALLOCATE(pawtab%coredens)
2587 : end if
2588 222 : if (siz_coredens>0) then
2589 618 : LIBPAW_ALLOCATE(pawtab%coredens,(pawtab%core_mesh_size))
2590 190536 : pawtab%coredens=list_dpr(ii:ii+pawtab%core_mesh_size-1)
2591 206 : ii=ii+siz_coredens
2592 : end if
2593 222 : if (allocated(pawtab%coretau)) then
2594 3 : LIBPAW_DEALLOCATE(pawtab%coretau)
2595 : end if
2596 222 : if (siz_coretau>0) then
2597 18 : LIBPAW_ALLOCATE(pawtab%coretau,(pawtab%coretau_mesh_size))
2598 8742 : pawtab%coretau=list_dpr(ii:ii+pawtab%coretau_mesh_size-1)
2599 6 : ii=ii+siz_coretau
2600 : end if
2601 222 : if (allocated(pawtab%dij0)) then
2602 21 : LIBPAW_DEALLOCATE(pawtab%dij0)
2603 : end if
2604 222 : if (siz_dij0>0) then
2605 666 : LIBPAW_ALLOCATE(pawtab%dij0,(pawtab%lmn2_size))
2606 16968 : pawtab%dij0=list_dpr(ii:ii+pawtab%lmn2_size-1)
2607 222 : ii=ii+siz_dij0
2608 : end if
2609 222 : if (allocated(pawtab%ex_cvij)) then
2610 3 : LIBPAW_DEALLOCATE(pawtab%ex_cvij)
2611 : end if
2612 222 : if (siz_fock>0) then
2613 273 : LIBPAW_ALLOCATE(pawtab%ex_cvij,(pawtab%lmn2_size))
2614 5888 : pawtab%ex_cvij=list_dpr(ii:ii+pawtab%lmn2_size-1)
2615 91 : ii=ii+siz_fock
2616 : end if
2617 222 : if (allocated(pawtab%kij)) then
2618 0 : LIBPAW_DEALLOCATE(pawtab%kij)
2619 : end if
2620 222 : if (siz_kij>0) then
2621 0 : LIBPAW_ALLOCATE(pawtab%kij,(pawtab%lmn2_size))
2622 0 : pawtab%kij=list_dpr(ii:ii+pawtab%lmn2_size-1)
2623 0 : ii=ii+siz_kij
2624 : end if
2625 222 : if (allocated(pawtab%phi)) then
2626 21 : LIBPAW_DEALLOCATE(pawtab%phi)
2627 : end if
2628 222 : if (siz_phi>0) then
2629 824 : LIBPAW_ALLOCATE(pawtab%phi,(pawtab%partialwave_mesh_size,pawtab%basis_size))
2630 1104836 : pawtab%phi=reshape(list_dpr(ii:ii+siz_phi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/))
2631 206 : ii=ii+siz_phi
2632 : end if
2633 222 : if (allocated(pawtab%rhoij0)) then
2634 21 : LIBPAW_DEALLOCATE(pawtab%rhoij0)
2635 : end if
2636 222 : if (siz_rhoij0>0) then
2637 618 : LIBPAW_ALLOCATE(pawtab%rhoij0,(pawtab%lmn2_size))
2638 16360 : pawtab%rhoij0=list_dpr(ii:ii+pawtab%lmn2_size-1)
2639 206 : ii=ii+siz_rhoij0
2640 : end if
2641 222 : if (allocated(pawtab%shape_alpha)) then
2642 0 : LIBPAW_DEALLOCATE(pawtab%shape_alpha)
2643 : end if
2644 222 : if (siz_shape_alpha>0) then
2645 63 : LIBPAW_ALLOCATE(pawtab%shape_alpha,(2,pawtab%l_size))
2646 363 : pawtab%shape_alpha=reshape(list_dpr(ii:ii+siz_shape_alpha-1),(/2,pawtab%l_size/))
2647 21 : ii=ii+siz_shape_alpha
2648 : end if
2649 222 : if (allocated(pawtab%shape_q)) then
2650 0 : LIBPAW_DEALLOCATE(pawtab%shape_q)
2651 : end if
2652 222 : if (siz_shape_q>0) then
2653 63 : LIBPAW_ALLOCATE(pawtab%shape_q,(2,pawtab%l_size))
2654 363 : pawtab%shape_q=reshape(list_dpr(ii:ii+siz_shape_q-1),(/2,pawtab%l_size/))
2655 21 : ii=ii+siz_shape_q
2656 : end if
2657 222 : if (allocated(pawtab%shapefunc)) then
2658 21 : LIBPAW_DEALLOCATE(pawtab%shapefunc)
2659 : end if
2660 222 : if (siz_shapefunc>0) then
2661 0 : LIBPAW_ALLOCATE(pawtab%shapefunc,(pawtab%mesh_size,pawtab%l_size))
2662 0 : pawtab%shapefunc=reshape(list_dpr(ii:ii+siz_shapefunc-1),(/pawtab%mesh_size,pawtab%l_size/))
2663 0 : ii=ii+siz_shapefunc
2664 : end if
2665 222 : if (allocated(pawtab%tcoredens)) then
2666 21 : LIBPAW_DEALLOCATE(pawtab%tcoredens)
2667 : end if
2668 222 : if (siz_tcoredens>0) then
2669 206 : sz2=siz_tcoredens/pawtab%core_mesh_size
2670 824 : LIBPAW_ALLOCATE(pawtab%tcoredens,(pawtab%core_mesh_size,sz2))
2671 191154 : pawtab%tcoredens=reshape(list_dpr(ii:ii+siz_tcoredens-1),(/pawtab%core_mesh_size,sz2/))
2672 206 : ii=ii+siz_tcoredens
2673 : end if
2674 222 : if (allocated(pawtab%tcoretau)) then
2675 3 : LIBPAW_DEALLOCATE(pawtab%tcoretau)
2676 : end if
2677 222 : if (siz_tcoretau>0) then
2678 18 : LIBPAW_ALLOCATE(pawtab%tcoretau,(pawtab%coretau_mesh_size))
2679 8742 : pawtab%tcoretau=list_dpr(ii:ii+siz_tcoretau-1)
2680 : ii=ii+siz_tcoretau
2681 : end if
2682 222 : if (allocated(pawtab%tcorespl)) then
2683 21 : LIBPAW_DEALLOCATE(pawtab%tcorespl)
2684 : end if
2685 222 : if (siz_tcorespl>0) then
2686 618 : LIBPAW_ALLOCATE(pawtab%tcorespl,(pawtab%mqgrid,2))
2687 1249642 : pawtab%tcorespl=reshape(list_dpr(ii:ii+siz_tcorespl-1),(/pawtab%mqgrid,2/))
2688 206 : ii=ii+siz_tcorespl
2689 : end if
2690 222 : if (allocated(pawtab%tcoretauspl)) then
2691 21 : LIBPAW_DEALLOCATE(pawtab%tcoretauspl)
2692 : end if
2693 222 : if (siz_tcoretauspl>0) then
2694 18 : LIBPAW_ALLOCATE(pawtab%tcoretauspl,(pawtab%mqgrid,2))
2695 36048 : pawtab%tcoretauspl=reshape(list_dpr(ii:ii+siz_tcoretauspl-1),(/pawtab%mqgrid,2/))
2696 6 : ii=ii+siz_tcoretauspl
2697 : else
2698 432 : LIBPAW_ALLOCATE(pawtab%tcoretauspl,(pawtab%mqgrid,0))
2699 : end if
2700 222 : if (allocated(pawtab%tphi)) then
2701 21 : LIBPAW_DEALLOCATE(pawtab%tphi)
2702 : end if
2703 222 : if (siz_tphi>0) then
2704 824 : LIBPAW_ALLOCATE(pawtab%tphi,(pawtab%partialwave_mesh_size,pawtab%basis_size))
2705 1104836 : pawtab%tphi=reshape(list_dpr(ii:ii+siz_tphi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/))
2706 206 : ii=ii+siz_tphi
2707 : end if
2708 222 : if (allocated(pawtab%tproj)) then
2709 0 : LIBPAW_DEALLOCATE(pawtab%tproj)
2710 : end if
2711 222 : if (siz_tproj>0) then
2712 0 : sz1=siz_tproj/pawtab%basis_size
2713 0 : LIBPAW_ALLOCATE(pawtab%tproj,(sz1,pawtab%basis_size))
2714 0 : pawtab%tproj=reshape(list_dpr(ii:ii+siz_tproj-1),(/sz1,pawtab%basis_size/))
2715 0 : ii=ii+siz_tproj
2716 : end if
2717 222 : if (allocated(pawtab%tvalespl)) then
2718 3 : LIBPAW_DEALLOCATE(pawtab%tvalespl)
2719 : end if
2720 222 : if (siz_tvalespl>0) then
2721 131 : sz1=siz_tvalespl/2
2722 393 : LIBPAW_ALLOCATE(pawtab%tvalespl,(sz1,2))
2723 799042 : pawtab%tvalespl=reshape(list_dpr(ii:ii+siz_tvalespl-1),(/sz1,2/))
2724 131 : ii=ii+siz_tvalespl
2725 : end if
2726 222 : if (allocated(pawtab%vhtnzc)) then
2727 21 : LIBPAW_DEALLOCATE(pawtab%vhtnzc)
2728 : end if
2729 222 : if (siz_vhtnzc>0) then
2730 618 : LIBPAW_ALLOCATE(pawtab%vhtnzc,(siz_vhtnzc))
2731 277056 : pawtab%vhtnzc=list_dpr(ii:ii+siz_vhtnzc-1)
2732 : ii=ii+siz_vhtnzc
2733 : end if
2734 222 : if (allocated(pawtab%vhnzc)) then
2735 21 : LIBPAW_DEALLOCATE(pawtab%vhnzc)
2736 : end if
2737 222 : if (siz_vhnzc>0) then
2738 618 : LIBPAW_ALLOCATE(pawtab%vhnzc,(pawtab%mesh_size))
2739 190536 : pawtab%vhnzc=list_dpr(ii:ii+pawtab%mesh_size-1)
2740 206 : ii=ii+siz_vhnzc
2741 : end if
2742 222 : if (allocated(pawtab%vminushalf)) then
2743 0 : LIBPAW_DEALLOCATE(pawtab%vminushalf)
2744 : end if
2745 222 : if (siz_vminushalf>0) then
2746 0 : LIBPAW_ALLOCATE(pawtab%vminushalf,(pawtab%mesh_size))
2747 0 : pawtab%vminushalf=list_dpr(ii:ii+pawtab%mesh_size-1)
2748 0 : ii=ii+siz_vminushalf
2749 : end if
2750 : !Reals in datastructures (read from psp file)
2751 222 : if (siz_wvlpaw==1) then
2752 0 : if (allocated(pawtab%wvl%parg)) then
2753 0 : LIBPAW_DEALLOCATE(pawtab%wvl%parg)
2754 : end if
2755 0 : if (siz_wvl_parg>0) then
2756 0 : LIBPAW_ALLOCATE(pawtab%wvl%parg,(2,pawtab%wvl%ptotgau))
2757 0 : pawtab%wvl%parg=reshape(list_dpr(ii:ii+siz_wvl_parg-1),(/2,pawtab%wvl%ptotgau/))
2758 0 : ii=ii+siz_wvl_parg
2759 : end if
2760 0 : if (allocated(pawtab%wvl%pfac)) then
2761 0 : LIBPAW_DEALLOCATE(pawtab%wvl%pfac)
2762 : end if
2763 0 : if (siz_wvl_pfac>0) then
2764 0 : LIBPAW_ALLOCATE(pawtab%wvl%pfac,(2,pawtab%wvl%ptotgau))
2765 0 : pawtab%wvl%pfac=reshape(list_dpr(ii:ii+siz_wvl_pfac-1),(/2,pawtab%wvl%ptotgau/))
2766 0 : ii=ii+siz_wvl_pfac
2767 : end if
2768 0 : if (allocated(pawtab%wvl%rholoc%rad)) then
2769 0 : LIBPAW_DEALLOCATE(pawtab%wvl%rholoc%rad)
2770 : end if
2771 0 : if (siz_wvl_rholoc_rad>0) then
2772 0 : sz1=pawtab%wvl%rholoc%msz
2773 0 : LIBPAW_ALLOCATE(pawtab%wvl%rholoc%rad,(sz1))
2774 0 : pawtab%wvl%rholoc%rad=list_dpr(ii:ii+sz1-1)
2775 0 : ii=ii+siz_wvl_rholoc_rad
2776 : end if
2777 0 : if (allocated(pawtab%wvl%rholoc%d)) then
2778 0 : LIBPAW_DEALLOCATE(pawtab%wvl%rholoc%d)
2779 : end if
2780 0 : if (siz_wvl_rholoc_d>0) then
2781 0 : sz1=pawtab%wvl%rholoc%msz
2782 0 : LIBPAW_ALLOCATE(pawtab%wvl%rholoc%d,(sz1,4))
2783 0 : pawtab%wvl%rholoc%d=reshape(list_dpr(ii:ii+siz_wvl_rholoc_d-1),(/sz1,4/))
2784 0 : ii=ii+siz_wvl_rholoc_d
2785 : end if
2786 : end if
2787 :
2788 : !Then the data initialized later
2789 : !...................................
2790 222 : if (full_broadcast) then
2791 :
2792 : !Reals
2793 16 : pawtab%exchmix=list_dpr(ii) ;ii=ii+1
2794 16 : pawtab%f4of2_sla=list_dpr(ii) ;ii=ii+1
2795 16 : pawtab%f6of2_sla=list_dpr(ii) ;ii=ii+1
2796 16 : pawtab%jpawu=list_dpr(ii) ;ii=ii+1
2797 16 : pawtab%upawu=list_dpr(ii) ;ii=ii+1
2798 : !Reals arrays
2799 16 : if (allocated(pawtab%dltij)) then
2800 0 : LIBPAW_DEALLOCATE(pawtab%dltij)
2801 : end if
2802 16 : if (siz_dltij>0) then
2803 0 : LIBPAW_ALLOCATE(pawtab%dltij,(pawtab%lmn2_size))
2804 0 : pawtab%dltij=list_dpr(ii:ii+pawtab%lmn2_size-1)
2805 0 : ii=ii+siz_dltij
2806 : end if
2807 16 : if (allocated(pawtab%dshpfunc)) then
2808 0 : LIBPAW_DEALLOCATE(pawtab%dshpfunc)
2809 : end if
2810 16 : if (siz_dshpfunc>0) then
2811 0 : LIBPAW_ALLOCATE(pawtab%dshpfunc,(pawtab%mesh_size,pawtab%l_size,4))
2812 0 : pawtab%dshpfunc=reshape(list_dpr(ii:ii+siz_dshpfunc-1),(/pawtab%mesh_size,pawtab%l_size,4/))
2813 0 : ii=ii+siz_dshpfunc
2814 : end if
2815 16 : if (allocated(pawtab%eijkl)) then
2816 0 : LIBPAW_DEALLOCATE(pawtab%eijkl)
2817 : end if
2818 16 : if (siz_eijkl>0) then
2819 0 : LIBPAW_ALLOCATE(pawtab%eijkl,(pawtab%lmn2_size,pawtab%lmn2_size))
2820 0 : pawtab%eijkl=reshape(list_dpr(ii:ii+siz_eijkl-1),(/pawtab%lmn2_size,pawtab%lmn2_size/))
2821 0 : ii=ii+siz_eijkl
2822 : end if
2823 16 : if (allocated(pawtab%eijkl_sr)) then
2824 0 : LIBPAW_DEALLOCATE(pawtab%eijkl_sr)
2825 : end if
2826 16 : if (siz_eijkl_sr>0) then
2827 0 : LIBPAW_ALLOCATE(pawtab%eijkl_sr,(pawtab%lmn2_size,pawtab%lmn2_size))
2828 0 : pawtab%eijkl_sr=reshape(list_dpr(ii:ii+siz_eijkl_sr-1),(/pawtab%lmn2_size,pawtab%lmn2_size/))
2829 0 : ii=ii+siz_eijkl_sr
2830 : end if
2831 16 : if (allocated(pawtab%euijkl)) then
2832 0 : LIBPAW_DEALLOCATE(pawtab%euijkl)
2833 : end if
2834 16 : if (siz_euijkl>0) then
2835 0 : LIBPAW_ALLOCATE(pawtab%euijkl,(3,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size))
2836 0 : pawtab%euijkl=reshape(list_dpr(ii:ii+siz_euijkl-1),(/3,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size/))
2837 0 : ii=ii+siz_euijkl
2838 : end if
2839 16 : if (allocated(pawtab%euij_fll)) then
2840 0 : LIBPAW_DEALLOCATE(pawtab%euij_fll)
2841 : end if
2842 16 : if (siz_euij_fll>0) then
2843 0 : LIBPAW_ALLOCATE(pawtab%euij_fll,(pawtab%lmn2_size))
2844 0 : pawtab%euij_fll=reshape(list_dpr(ii:ii+siz_euij_fll-1),(/pawtab%lmn2_size/))
2845 0 : ii=ii+siz_euij_fll
2846 : end if
2847 16 : if (allocated(pawtab%fk)) then
2848 0 : LIBPAW_DEALLOCATE(pawtab%fk)
2849 : end if
2850 16 : if (siz_fk>0) then
2851 0 : LIBPAW_ALLOCATE(pawtab%fk,(6,4))
2852 0 : pawtab%fk=reshape(list_dpr(ii:ii+siz_fk-1),(/6,4/))
2853 0 : ii=ii+siz_fk
2854 : end if
2855 16 : if (allocated(pawtab%gammaij)) then
2856 0 : LIBPAW_DEALLOCATE(pawtab%gammaij)
2857 : end if
2858 16 : if (siz_gammaij>0) then
2859 0 : LIBPAW_ALLOCATE(pawtab%gammaij,(pawtab%l_size))
2860 0 : pawtab%gammaij=list_dpr(ii:ii+pawtab%l_size-1)
2861 0 : ii=ii+siz_gammaij
2862 : end if
2863 16 : if (allocated(pawtab%gnorm)) then
2864 0 : LIBPAW_DEALLOCATE(pawtab%gnorm)
2865 : end if
2866 16 : if (siz_gnorm>0) then
2867 0 : LIBPAW_ALLOCATE(pawtab%gnorm,(pawtab%l_size))
2868 0 : pawtab%gnorm=list_dpr(ii:ii+pawtab%l_size-1)
2869 0 : ii=ii+siz_gnorm
2870 : end if
2871 16 : if (allocated(pawtab%nabla_ij)) then
2872 0 : LIBPAW_DEALLOCATE(pawtab%nabla_ij)
2873 : end if
2874 16 : if (siz_nabla_ij>0) then
2875 0 : LIBPAW_ALLOCATE(pawtab%nabla_ij,(3,pawtab%lmn_size,pawtab%lmn_size))
2876 0 : pawtab%nabla_ij=reshape(list_dpr(ii:ii+siz_nabla_ij-1),(/3,pawtab%lmn_size,pawtab%lmn_size/))
2877 0 : ii=ii+siz_nabla_ij
2878 : end if
2879 16 : if (allocated(pawtab%nabla_im_ij)) then
2880 0 : LIBPAW_DEALLOCATE(pawtab%nabla_im_ij)
2881 : end if
2882 16 : if (siz_nabla_im_ij>0) then
2883 0 : LIBPAW_ALLOCATE(pawtab%nabla_im_ij,(3,pawtab%lmn_size,pawtab%lmn_size))
2884 0 : pawtab%nabla_im_ij=reshape(list_dpr(ii:ii+siz_nabla_im_ij-1),(/3,pawtab%lmn_size,pawtab%lmn_size/))
2885 0 : ii=ii+siz_nabla_im_ij
2886 : end if
2887 16 : if (allocated(pawtab%nablaphi)) then
2888 0 : LIBPAW_DEALLOCATE(pawtab%nablaphi)
2889 : end if
2890 16 : if (siz_nablaphi>0) then
2891 0 : LIBPAW_ALLOCATE(pawtab%nablaphi,(pawtab%partialwave_mesh_size,pawtab%basis_size))
2892 0 : pawtab%nablaphi=reshape(list_dpr(ii:ii+siz_nablaphi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/))
2893 0 : ii=ii+siz_nablaphi
2894 : end if
2895 16 : if (allocated(pawtab%phiphj)) then
2896 0 : LIBPAW_DEALLOCATE(pawtab%phiphj)
2897 : end if
2898 16 : if (siz_phiphj>0) then
2899 0 : LIBPAW_ALLOCATE(pawtab%phiphj,(pawtab%mesh_size,pawtab%ij_size))
2900 0 : pawtab%phiphj=reshape(list_dpr(ii:ii+siz_phiphj-1),(/pawtab%mesh_size,pawtab%ij_size/))
2901 0 : ii=ii+siz_phiphj
2902 : end if
2903 16 : if (allocated(pawtab%phiphjint)) then
2904 0 : LIBPAW_DEALLOCATE(pawtab%phiphjint)
2905 : end if
2906 16 : if (siz_phiphjint>0) then
2907 0 : LIBPAW_ALLOCATE(pawtab%phiphjint,(pawtab%ij_proj))
2908 0 : pawtab%phiphjint=list_dpr(ii:ii+pawtab%ij_proj-1)
2909 0 : ii=ii+siz_phiphjint
2910 : end if
2911 16 : if (allocated(pawtab%ph0phiint)) then
2912 0 : LIBPAW_DEALLOCATE(pawtab%ph0phiint)
2913 : end if
2914 16 : if (siz_ph0phiint>0) then
2915 0 : LIBPAW_ALLOCATE(pawtab%ph0phiint,(pawtab%ij_proj))
2916 0 : pawtab%ph0phiint=list_dpr(ii:ii+pawtab%ij_proj-1)
2917 0 : ii=ii+siz_ph0phiint
2918 : end if
2919 16 : if (allocated(pawtab%proj)) then
2920 0 : LIBPAW_DEALLOCATE(pawtab%proj)
2921 : end if
2922 16 : if (siz_proj>0) then
2923 0 : LIBPAW_ALLOCATE(pawtab%proj,(siz_proj))
2924 0 : pawtab%proj=list_dpr(ii:ii+siz_proj-1)
2925 : ii=ii+siz_proj
2926 : end if
2927 16 : if (allocated(pawtab%proj2)) then
2928 0 : LIBPAW_DEALLOCATE(pawtab%proj2)
2929 : end if
2930 16 : if (siz_proj2>0) then
2931 0 : LIBPAW_ALLOCATE(pawtab%proj2,(siz_proj2))
2932 0 : pawtab%proj2=list_dpr(ii:ii+siz_proj2-1)
2933 : ii=ii+siz_proj2
2934 : end if
2935 16 : if (allocated(pawtab%qgrid_shp)) then
2936 0 : LIBPAW_DEALLOCATE(pawtab%qgrid_shp)
2937 : end if
2938 16 : if (siz_qgrid_shp>0) then
2939 0 : LIBPAW_ALLOCATE(pawtab%qgrid_shp,(pawtab%mqgrid_shp))
2940 0 : pawtab%qgrid_shp=list_dpr(ii:ii+pawtab%mqgrid_shp-1)
2941 0 : ii=ii+siz_qgrid_shp
2942 : end if
2943 16 : if (allocated(pawtab%qijl)) then
2944 0 : LIBPAW_DEALLOCATE(pawtab%qijl)
2945 : end if
2946 16 : if (siz_qijl>0) then
2947 0 : LIBPAW_ALLOCATE(pawtab%qijl,(pawtab%l_size**2,pawtab%lmn2_size))
2948 0 : pawtab%qijl=reshape(list_dpr(ii:ii+siz_qijl-1),(/pawtab%l_size**2,pawtab%lmn2_size/))
2949 0 : ii=ii+siz_qijl
2950 : end if
2951 16 : if (allocated(pawtab%rad_for_spline)) then
2952 0 : LIBPAW_DEALLOCATE(pawtab%rad_for_spline)
2953 : end if
2954 16 : if (siz_rad_for_spline>0) then
2955 0 : LIBPAW_ALLOCATE(pawtab%rad_for_spline,(pawtab%mesh_size))
2956 0 : pawtab%rad_for_spline=list_dpr(ii:ii+pawtab%mesh_size-1)
2957 0 : ii=ii+siz_rad_for_spline
2958 : end if
2959 16 : if (allocated(pawtab%shapefncg)) then
2960 0 : LIBPAW_DEALLOCATE(pawtab%shapefncg)
2961 : end if
2962 16 : if (siz_shapefncg>0) then
2963 0 : LIBPAW_ALLOCATE(pawtab%shapefncg,(pawtab%mqgrid_shp,2,pawtab%l_size))
2964 0 : pawtab%shapefncg=reshape(list_dpr(ii:ii+siz_shapefncg-1),(/pawtab%mqgrid_shp,2,pawtab%l_size/))
2965 0 : ii=ii+siz_shapefncg
2966 : end if
2967 16 : if (allocated(pawtab%sij)) then
2968 0 : LIBPAW_DEALLOCATE(pawtab%sij)
2969 : end if
2970 16 : if (siz_sij>0) then
2971 0 : LIBPAW_ALLOCATE(pawtab%sij,(pawtab%lmn2_size))
2972 0 : pawtab%sij=list_dpr(ii:ii+pawtab%lmn2_size-1)
2973 0 : ii=ii+siz_sij
2974 : end if
2975 16 : if (allocated(pawtab%tnablaphi)) then
2976 0 : LIBPAW_DEALLOCATE(pawtab%tnablaphi)
2977 : end if
2978 16 : if (siz_tnablaphi>0) then
2979 0 : LIBPAW_ALLOCATE(pawtab%tnablaphi,(pawtab%partialwave_mesh_size,pawtab%basis_size))
2980 0 : pawtab%tphi=reshape(list_dpr(ii:ii+siz_tnablaphi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/))
2981 0 : ii=ii+siz_tnablaphi
2982 : end if
2983 16 : if (allocated(pawtab%tphitphj)) then
2984 0 : LIBPAW_DEALLOCATE(pawtab%tphitphj)
2985 : end if
2986 16 : if (siz_tphitphj>0) then
2987 0 : LIBPAW_ALLOCATE(pawtab%tphitphj,(pawtab%mesh_size,pawtab%ij_size))
2988 0 : pawtab%tphitphj=reshape(list_dpr(ii:ii+siz_tphitphj-1),(/pawtab%mesh_size,pawtab%ij_size/))
2989 0 : ii=ii+siz_tphitphj
2990 : end if
2991 16 : if (allocated(pawtab%vee)) then
2992 0 : LIBPAW_DEALLOCATE(pawtab%vee)
2993 : end if
2994 16 : if (siz_vee>0) then
2995 0 : sz1=2*pawtab%lpawu+1
2996 0 : LIBPAW_ALLOCATE(pawtab%vee,(sz1,sz1,sz1,sz1))
2997 0 : pawtab%vee=reshape(list_dpr(ii:ii+siz_vee-1),(/sz1,sz1,sz1,sz1/))
2998 0 : ii=ii+siz_vee
2999 : end if
3000 16 : if (allocated(pawtab%vex)) then
3001 0 : LIBPAW_DEALLOCATE(pawtab%vex)
3002 : end if
3003 16 : if (siz_vex>0) then
3004 0 : sz1=2*pawtab%lexexch+1
3005 0 : LIBPAW_ALLOCATE(pawtab%vex,(sz1,sz1,sz1,sz1,4))
3006 0 : pawtab%vex=reshape(list_dpr(ii:ii+siz_vex-1),(/sz1,sz1,sz1,sz1,4/))
3007 0 : ii=ii+siz_vex
3008 : end if
3009 16 : if (allocated(pawtab%zioneff)) then
3010 0 : LIBPAW_DEALLOCATE(pawtab%zioneff)
3011 : end if
3012 16 : if (siz_zioneff>0) then
3013 0 : LIBPAW_ALLOCATE(pawtab%zioneff,(pawtab%ij_proj))
3014 0 : pawtab%zioneff=list_dpr(ii:ii+pawtab%ij_proj-1)
3015 0 : ii=ii+siz_zioneff
3016 : end if
3017 :
3018 : end if ! full_broadcast
3019 222 : ii=ii-1
3020 :
3021 222 : if (ii/=nn_dpr+nn_dpr_arr) then
3022 0 : msg='the number of broadcasted reals is not correct!'
3023 0 : LIBPAW_BUG(msg)
3024 : end if
3025 :
3026 : end if ! me/=0
3027 300 : LIBPAW_DEALLOCATE(list_dpr)
3028 :
3029 300 : end subroutine pawtab_bcast
3030 : !!***
3031 :
3032 : !----------------------------------------------------------------------
3033 :
3034 : !!****f* m_pawtab/wvlpaw_allocate
3035 : !! NAME
3036 : !! wvlpaw_allocate
3037 : !!
3038 : !! FUNCTION
3039 : !! Allocate (if necessary) and nullify content of a wvlpaw pointer
3040 : !!
3041 : !! SIDE EFFECTS
3042 : !! wvlpaw<type(wvlpaw_type)>=datastructure to be allocated.
3043 : !!
3044 : !! SOURCE
3045 :
3046 0 : subroutine wvlpaw_allocate(wvlpaw)
3047 :
3048 : !Arguments ------------------------------------
3049 : type(wvlpaw_type),pointer :: wvlpaw
3050 :
3051 : ! *************************************************************************
3052 :
3053 : !@wvlpaw_type
3054 :
3055 0 : if (.not.associated(wvlpaw)) then
3056 0 : LIBPAW_DATATYPE_ALLOCATE(wvlpaw,)
3057 0 : call wvlpaw_nullify(wvlpaw)
3058 : end if
3059 :
3060 0 : wvlpaw%npspcode_init_guess=10
3061 :
3062 0 : end subroutine wvlpaw_allocate
3063 : !!***
3064 :
3065 : !----------------------------------------------------------------------
3066 :
3067 : !!****f* m_pawtab/wvlpaw_free
3068 : !! NAME
3069 : !! wvlpaw_free
3070 : !!
3071 : !! FUNCTION
3072 : !! Deallocate arrays and nullify flags in a wvlpaw structure
3073 : !!
3074 : !! SIDE EFFECTS
3075 : !! wvlpaw<type(wvlpaw_type)>=datastructure to be destroyed.
3076 : !! All allocated arrays are deallocated.
3077 : !!
3078 : !! SOURCE
3079 :
3080 2459 : subroutine wvlpaw_free(wvlpaw)
3081 :
3082 : !Arguments ------------------------------------
3083 : type(wvlpaw_type),pointer :: wvlpaw
3084 :
3085 : ! *************************************************************************
3086 :
3087 : !@wvlpaw_type
3088 :
3089 2459 : if (.not.associated(wvlpaw)) return
3090 :
3091 0 : if(allocated(wvlpaw%pngau)) then
3092 0 : LIBPAW_DEALLOCATE(wvlpaw%pngau)
3093 : end if
3094 0 : if(allocated(wvlpaw%parg)) then
3095 0 : LIBPAW_DEALLOCATE(wvlpaw%parg)
3096 : end if
3097 0 : if(allocated(wvlpaw%pfac)) then
3098 0 : LIBPAW_DEALLOCATE(wvlpaw%pfac)
3099 : end if
3100 :
3101 0 : wvlpaw%npspcode_init_guess=0
3102 0 : wvlpaw%ptotgau=0
3103 :
3104 0 : call wvlpaw_rholoc_free(wvlpaw%rholoc)
3105 :
3106 0 : LIBPAW_DATATYPE_DEALLOCATE(wvlpaw)
3107 :
3108 : end subroutine wvlpaw_free
3109 : !!***
3110 :
3111 : !----------------------------------------------------------------------
3112 :
3113 : !!****f* m_pawtab/wvlpaw_nullify
3114 : !! NAME
3115 : !! wvlpaw_nullify
3116 : !!
3117 : !! FUNCTION
3118 : !! Nullify flags in a wvlpaw structure
3119 : !!
3120 : !! SIDE EFFECTS
3121 : !! wvlpaw=datastructure to be nullified
3122 : !!
3123 : !! SOURCE
3124 :
3125 0 : subroutine wvlpaw_nullify(wvlpaw)
3126 :
3127 : !Arguments ------------------------------------
3128 : type(wvlpaw_type),pointer :: wvlpaw
3129 :
3130 : ! *************************************************************************
3131 :
3132 : !@wvlpaw_type
3133 0 : if (.not.associated(wvlpaw)) return
3134 :
3135 0 : wvlpaw%npspcode_init_guess=0
3136 0 : wvlpaw%ptotgau=0
3137 :
3138 0 : call wvlpaw_rholoc_nullify(wvlpaw%rholoc)
3139 :
3140 : end subroutine wvlpaw_nullify
3141 : !!***
3142 :
3143 : !----------------------------------------------------------------------
3144 :
3145 : !!****f* m_pawtab/wvlpaw_rholoc_free
3146 : !! NAME
3147 : !! wvlpaw_rholoc_free
3148 : !!
3149 : !! FUNCTION
3150 : !! Deallocate arrays and nullify flags in a wvlpaw%rholoc structure
3151 : !!
3152 : !! SIDE EFFECTS
3153 : !! wvlpaw_rholoc<type(wvlpaw_rholoc_type)>=datastructure to be destroyed.
3154 : !! All allocated arrays are deallocated.
3155 : !!
3156 : !! SOURCE
3157 :
3158 0 : subroutine wvlpaw_rholoc_free(wvlpaw_rholoc)
3159 :
3160 : !Arguments ------------------------------------
3161 : type(wvlpaw_rholoc_type),intent(inout) :: wvlpaw_rholoc
3162 :
3163 : ! *************************************************************************
3164 :
3165 : !@wvlpaw_rholoc_type
3166 :
3167 0 : if(allocated(wvlpaw_rholoc%d)) then
3168 0 : LIBPAW_DEALLOCATE(wvlpaw_rholoc%d)
3169 : end if
3170 0 : if(allocated(wvlpaw_rholoc%rad)) then
3171 0 : LIBPAW_DEALLOCATE(wvlpaw_rholoc%rad)
3172 : end if
3173 :
3174 0 : wvlpaw_rholoc%msz=0
3175 :
3176 0 : end subroutine wvlpaw_rholoc_free
3177 : !!***
3178 :
3179 : !----------------------------------------------------------------------
3180 :
3181 : !!****f* m_pawtab/wvlpaw_rholoc_nullify
3182 : !! NAME
3183 : !! wvlpaw_rholoc_nullify
3184 : !!
3185 : !! FUNCTION
3186 : !! Nullify flags in a wvlpaw%rholoc structure
3187 : !!
3188 : !! SIDE EFFECTS
3189 : !! wvlpaw_rholoc<type(wvlpaw_rholoc_type)>=datastructure to be nullified.
3190 : !!
3191 : !! SOURCE
3192 :
3193 0 : subroutine wvlpaw_rholoc_nullify(wvlpaw_rholoc)
3194 :
3195 : !Arguments ------------------------------------
3196 : type(wvlpaw_rholoc_type),intent(inout) :: wvlpaw_rholoc
3197 :
3198 : ! *************************************************************************
3199 :
3200 : !@wvlpaw_rholoc_type
3201 :
3202 0 : wvlpaw_rholoc%msz=0
3203 :
3204 0 : end subroutine wvlpaw_rholoc_nullify
3205 : !!***
3206 :
3207 : !----------------------------------------------------------------------
3208 :
3209 0 : END MODULE m_pawtab
3210 : !!***
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