Line data Source code
1 : !!****m* ABINIT/m_pawang
2 : !! NAME
3 : !! m_pawang
4 : !!
5 : !! FUNCTION
6 : !! This module contains the definition of the pawang_type structured datatype,
7 : !! as well as related functions and methods.
8 : !! pawang_type variables define ANGular mesh discretization of PAW augmentation
9 : !! regions and related data.
10 : !!
11 : !! COPYRIGHT
12 : !! Copyright (C) 2013-2026 ABINIT group (MT, FJ, BA)
13 : !! This file is distributed under the terms of the
14 : !! GNU General Public License, see ~abinit/COPYING
15 : !! or http://www.gnu.org/copyleft/gpl.txt .
16 : !!
17 : !! NOTES
18 : !! FOR DEVELOPPERS: in order to preserve the portability of libPAW library,
19 : !! please consult ~abinit/src/??_libpaw/libpaw-coding-rules.txt
20 : !!
21 : !! SOURCE
22 :
23 : #include "libpaw.h"
24 :
25 : MODULE m_pawang
26 :
27 : USE_DEFS
28 : USE_MSG_HANDLING
29 : USE_MPI_WRAPPERS
30 : USE_MEMORY_PROFILING
31 :
32 : use m_paw_sphharm, only : initylmr, ylm_angular_mesh, mat_mlms2jmj, mat_slm2ylm, &
33 : & lsylm, realgaunt, nablarealgaunt
34 :
35 : implicit none
36 :
37 : private
38 :
39 : !Public procedures.
40 : public :: pawang_init ! Constructor
41 : public :: pawang_free ! Free memory
42 :
43 : !!***
44 :
45 : !----------------------------------------------------------------------
46 :
47 :
48 : !!****t* m_pawang/pawang_type
49 : !! NAME
50 : !! pawang_type
51 : !!
52 : !! FUNCTION
53 : !! For PAW: ANGular mesh discretization of PAW augmentation regions and related data.
54 : !!
55 : !! SOURCE
56 :
57 : type,public :: pawang_type
58 :
59 : !Integer scalars
60 :
61 : integer :: angl_size=0
62 : ! Dimension of paw angular mesh
63 : ! angl_size=ntheta*nphi
64 :
65 : integer :: l_max=-1
66 : ! Maximum value of angular momentum l+1
67 :
68 : integer :: l_size_max=-1
69 : ! Maximum value of angular momentum +1
70 : ! leading to non-zero Gaunt coefficients
71 : ! l_size_max = 2*l_max-1
72 :
73 : integer :: ngnt=0
74 : ! Number of non zero Gaunt coefficients
75 :
76 : integer :: nnablagnt=0
77 : ! Number of non zero Gaunt coefficient derivatives
78 :
79 : integer :: ntheta, nphi
80 : ! Dimensions of paw angular mesh
81 :
82 : integer :: nsym
83 : ! Number of symmetry elements in space group
84 :
85 : integer :: nabgnt_option=-1
86 : ! Option for nablarealgaunt coefficients:
87 : ! nabgnt_option==0, nablarealgaunt coeffs are not computed (and not allocated)
88 : ! nabgnt_option==1, nablarealgaunt coeffs are computed up to l_max
89 :
90 : integer :: gnt_option=-1
91 : ! Option for Gaunt coefficients:
92 : ! gnt_option==0, Gaunt coeffs are not computed (and not allocated)
93 : ! gnt_option==1, Gaunt coeffs are computed up to 2*l_size_max-1
94 : ! gnt_option==2, Gaunt coeffs are computed up to l_size_max
95 :
96 : integer :: use_ls_ylm=0
97 : ! Flag: use_ls_ylm=1 if pawang%ls_ylm is allocated
98 :
99 : integer :: ylm_size=0
100 : ! Size of ylmr/ylmrgr arrays
101 :
102 : !Integer arrays
103 :
104 : integer, allocatable :: gntselect(:,:)
105 : ! gntselect(l_size_max**2,l_max**2*(l_max**2+1)/2)
106 : ! Selection rules for Gaunt coefficients stored as (LM,ij) where ij is in packed form.
107 : ! (if gntselect>0, Gaunt coeff. is non-zero)
108 :
109 : integer, allocatable :: nablagntselect(:,:,:)
110 : ! nablagntselect(l_size_max**2,l_max**2,l_max**2)
111 : ! Selection rules for nablaGaunt coefficients
112 : ! (if nablagntselect>0, nablGaunt coeff. is non-zero)
113 :
114 : !Real (real(dp)) arrays
115 :
116 : real(dp), allocatable :: anginit(:,:)
117 : ! anginit(3,angl_size)
118 : ! For each point of the angular mesh, gives the coordinates
119 : ! of the corresponding point on an unitary sphere
120 : ! Not used in present version (5.3)
121 :
122 : real(dp), allocatable :: angwgth(:)
123 : ! angwgth(angl_size)
124 : ! For each point of the angular mesh, gives the weight
125 : ! of the corresponding point on an unitary sphere
126 :
127 : real(dp), allocatable :: ls_ylm(:,:,:)
128 : ! ls_ylm(2,l_max**2*(l_max**2+1)/2,2)
129 : ! LS operator in the real spherical harmonics basis
130 : ! ls_ylm(ilm1m2,ispin)= <sigma, y_lm1| LS |y_lm2, sigma_prime>
131 :
132 : real(dp), allocatable :: nablarealgnt(:)
133 : ! nablarealgnt(2,nnablagnt)
134 : ! Non zero real nablaGaunt coefficients
135 :
136 : real(dp), allocatable :: realgnt(:)
137 : ! realgnt(ngnt)
138 : ! Non zero real Gaunt coefficients
139 :
140 : real(dp), allocatable :: ylmr(:,:)
141 : ! ylmr(ylm_size,angl_size)
142 : ! Real Ylm calculated in real space
143 :
144 : real(dp), allocatable :: ylmrgr(:,:,:)
145 : ! ylmrgr(1:3,ylm_size,angl_size)
146 : ! First gradients of real Ylm calculated in real space (cart. coordinates)
147 :
148 : real(dp), allocatable :: zarot(:,:,:,:)
149 : ! zarot(l_size_max,l_size_max,l_max,nsym)
150 : ! Coeffs of the transformation of real spherical
151 : ! harmonics under the symmetry operations symrec.
152 :
153 : end type pawang_type
154 : !!***
155 :
156 : CONTAINS
157 :
158 : !===========================================================
159 : !!***
160 :
161 : !----------------------------------------------------------------------
162 :
163 : !!****f* m_pawang/pawang_init
164 : !! NAME
165 : !! pawang_init
166 : !!
167 : !! FUNCTION
168 : !! Initialize a pawang datastructure
169 : !!
170 : !! INPUTS
171 : !! gnt_option=flag activated if pawang%gntselect and pawang%realgnt have to be allocated
172 : !! also determine the size of these pointers
173 : !! nabgnt_option=flag activated if pawang%nablagntselect and pawang%nablarealgnt have to be allocated
174 : !! lmax=maximum value of angular momentum l
175 : !! nphi,ntheta=dimensions of paw angular mesh
176 : !! nsym=number of symetries
177 : !! ngrad2_ylm=order of spherical harmonics gradients to be stored (0, 1 or 2)
178 : !! use_angular_grid=flag activated if angular grid data have to be allocated
179 : !! (pawang%angwgth, pawang%anginit)
180 : !! use_ylm=flag activated if spherical harmonics have to be allocated and computed
181 : !! (pawang%ylmr, pawang%ylmrgr)
182 : !! use_ls_ylm=flag activated if LS operator has to be allocated and computed
183 : !! (pawang%ls_ylm)
184 : !!
185 : !! OUTPUT
186 : !! Pawang <type(pawang_type)>=ANGular mesh discretization and related data
187 : !!
188 : !! SOURCE
189 :
190 994 : subroutine pawang_init(Pawang,gnt_option,nabgnt_option,lmax,nphi,ntheta,nsym,ngrad2_ylm,&
191 : & use_angular_grid,use_ylm,use_ls_ylm)
192 :
193 : !Arguments ------------------------------------
194 : !scalars
195 : integer,intent(in) :: gnt_option,nabgnt_option,lmax,nphi,nsym,ntheta,ngrad2_ylm
196 : integer,intent(in) :: use_angular_grid,use_ylm,use_ls_ylm
197 : type(Pawang_type),intent(inout) :: Pawang
198 :
199 : !Local variables-------------------------------
200 : !scalars
201 : integer :: ll,sz1,sz2
202 : !arrays
203 994 : real(dp),allocatable :: rgnt_tmp(:)
204 994 : real(dp),allocatable :: nablargnt_tmp(:)
205 :
206 : ! *************************************************************************
207 :
208 : !@Pawang_type
209 :
210 994 : Pawang%l_max=lmax+1
211 994 : Pawang%l_size_max=2*Pawang%l_max-1
212 994 : Pawang%nsym=nsym
213 :
214 994 : if (use_angular_grid==1) then
215 44 : Pawang%nphi=nphi
216 44 : Pawang%ntheta=ntheta
217 44 : call ylm_angular_mesh(Pawang%ntheta,Pawang%nphi,Pawang%angl_size,Pawang%anginit,Pawang%angwgth)
218 : else
219 950 : Pawang%nphi=0
220 950 : Pawang%ntheta=0
221 950 : Pawang%angl_size=0
222 : end if
223 :
224 994 : if (use_ylm>0.and.Pawang%angl_size>0) then
225 44 : ll=Pawang%l_size_max+1
226 44 : Pawang%ylm_size=ll**2
227 176 : LIBPAW_ALLOCATE(Pawang%ylmr,(Pawang%ylm_size,Pawang%angl_size))
228 44 : if (ngrad2_ylm==2) then
229 8 : LIBPAW_ALLOCATE(pawang%ylmrgr,(9,Pawang%ylm_size,Pawang%angl_size))
230 : call initylmr(ll,0,pawang%angl_size,pawang%angwgth,3,pawang%anginit,pawang%ylmr,&
231 2 : & ylmr_gr=pawang%ylmrgr)
232 42 : else if (ngrad2_ylm==1) then
233 100 : LIBPAW_ALLOCATE(Pawang%ylmrgr,(3,Pawang%ylm_size,Pawang%angl_size))
234 : call initylmr(ll,0,pawang%angl_size,pawang%angwgth,2,pawang%anginit,pawang%ylmr,&
235 25 : & ylmr_gr=pawang%ylmrgr)
236 : else
237 17 : call initylmr(ll,0,pawang%angl_size,pawang%angwgth,1,pawang%anginit,pawang%ylmr)
238 : end if
239 : else
240 950 : Pawang%ylm_size=0
241 : end if
242 :
243 994 : Pawang%gnt_option=gnt_option
244 994 : if (Pawang%gnt_option==1.or.Pawang%gnt_option==2) then
245 593 : if (Pawang%gnt_option==1) then
246 539 : sz1=(Pawang%l_size_max)**2
247 539 : sz2=((Pawang%l_max**2)*(Pawang%l_max**2+1))/2
248 1617 : LIBPAW_ALLOCATE(rgnt_tmp,(sz1*sz2))
249 2156 : LIBPAW_ALLOCATE(pawang%gntselect,(sz1,sz2))
250 539 : call realgaunt(Pawang%l_max,Pawang%ngnt,Pawang%gntselect,rgnt_tmp)
251 : else if (Pawang%gnt_option==2) then
252 54 : sz1=(2*Pawang%l_size_max-1)**2
253 54 : sz2=((Pawang%l_size_max)**2*(Pawang%l_size_max**2+1))/2
254 162 : LIBPAW_ALLOCATE(rgnt_tmp,(sz1*sz2))
255 216 : LIBPAW_ALLOCATE(pawang%gntselect,(sz1,sz2))
256 54 : call realgaunt(Pawang%l_size_max,Pawang%ngnt,Pawang%gntselect,rgnt_tmp)
257 : end if
258 593 : if (allocated(pawang%realgnt)) then
259 0 : LIBPAW_DEALLOCATE(pawang%realgnt)
260 : end if
261 1779 : LIBPAW_ALLOCATE(Pawang%realgnt,(Pawang%ngnt))
262 44737 : Pawang%realgnt(1:Pawang%ngnt)=rgnt_tmp(1:Pawang%ngnt)
263 593 : LIBPAW_DEALLOCATE(rgnt_tmp)
264 : end if
265 :
266 994 : Pawang%nabgnt_option=nabgnt_option
267 994 : if (Pawang%nabgnt_option==1) then
268 16 : sz1=(Pawang%l_size_max)**2
269 16 : sz2=(Pawang%l_max)**2
270 48 : LIBPAW_ALLOCATE(nablargnt_tmp,(sz1*sz2*sz2))
271 80 : LIBPAW_ALLOCATE(pawang%nablagntselect,(sz1,sz2,sz2))
272 : call nablarealgaunt(pawang%l_size_max,pawang%l_max, &
273 16 : & pawang%nnablagnt,pawang%nablagntselect,nablargnt_tmp)
274 16 : if (allocated(pawang%nablarealgnt)) then
275 0 : LIBPAW_DEALLOCATE(pawang%nablarealgnt)
276 : end if
277 48 : LIBPAW_ALLOCATE(pawang%nablarealgnt,(pawang%nnablagnt))
278 1550 : Pawang%nablarealgnt(1:Pawang%nnablagnt)=nablargnt_tmp(1:Pawang%nnablagnt)
279 16 : LIBPAW_DEALLOCATE(nablargnt_tmp)
280 : end if
281 :
282 994 : Pawang%use_ls_ylm=use_ls_ylm
283 994 : if (use_ls_ylm>0) then
284 264 : LIBPAW_ALLOCATE(pawang%ls_ylm,(2,Pawang%l_max**2*(Pawang%l_max**2+1)/2,2))
285 66 : call lsylm(pawang%ls_ylm,lmax)
286 : end if
287 :
288 994 : if (nsym>0) then
289 994 : if (.not.allocated(Pawang%zarot)) then
290 5964 : LIBPAW_ALLOCATE(Pawang%zarot,(Pawang%l_size_max,Pawang%l_size_max,Pawang%l_max,nsym))
291 : end if
292 : end if
293 :
294 994 : end subroutine pawang_init
295 : !!***
296 :
297 : !----------------------------------------------------------------------
298 :
299 : !!****f* m_pawang/pawang_free
300 : !! NAME
301 : !! pawang_free
302 : !!
303 : !! FUNCTION
304 : !! Free all dynamic memory and reset all flags stored in a pawang datastructure
305 : !!
306 : !! SIDE EFFECTS
307 : !! Pawang <type(pawang_type)>=ANGular mesh discretization and related data
308 : !!
309 : !! SOURCE
310 :
311 2385 : subroutine pawang_free(Pawang)
312 :
313 : !Arguments ------------------------------------
314 : !scalars
315 : type(Pawang_type),intent(inout) :: Pawang
316 :
317 : ! *************************************************************************
318 :
319 : !@Pawang_type
320 2385 : if (allocated(pawang%angwgth)) then
321 44 : LIBPAW_DEALLOCATE(pawang%angwgth)
322 : end if
323 2385 : if (allocated(pawang%anginit)) then
324 44 : LIBPAW_DEALLOCATE(pawang%anginit)
325 : end if
326 2385 : if (allocated(pawang%zarot)) then
327 993 : LIBPAW_DEALLOCATE(pawang%zarot)
328 : end if
329 2385 : if (allocated(pawang%gntselect)) then
330 592 : LIBPAW_DEALLOCATE(pawang%gntselect)
331 : end if
332 2385 : if (allocated(pawang%nablagntselect)) then
333 16 : LIBPAW_DEALLOCATE(pawang%nablagntselect)
334 : end if
335 2385 : if (allocated(pawang%realgnt)) then
336 592 : LIBPAW_DEALLOCATE(pawang%realgnt)
337 : end if
338 2385 : if (allocated(pawang%nablarealgnt)) then
339 16 : LIBPAW_DEALLOCATE(pawang%nablarealgnt)
340 : end if
341 2385 : if (allocated(pawang%ylmr)) then
342 44 : LIBPAW_DEALLOCATE(pawang%ylmr)
343 : end if
344 2385 : if (allocated(pawang%ylmrgr)) then
345 27 : LIBPAW_DEALLOCATE(pawang%ylmrgr)
346 : end if
347 2385 : if (allocated(pawang%ls_ylm)) then
348 66 : LIBPAW_DEALLOCATE(pawang%ls_ylm)
349 : end if
350 :
351 2385 : pawang%angl_size =0
352 2385 : pawang%ylm_size =0
353 2385 : pawang%use_ls_ylm=0
354 2385 : pawang%l_max=-1
355 2385 : pawang%l_size_max=-1
356 2385 : pawang%gnt_option=-1
357 2385 : pawang%nabgnt_option=-1
358 2385 : pawang%ngnt=0
359 :
360 2385 : end subroutine pawang_free
361 : !!***
362 :
363 : !----------------------------------------------------------------------
364 :
365 0 : END MODULE m_pawang
366 : !!***
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