Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 : ! **************************************************************************************************
8 : MODULE qs_grid_atom
9 :
10 : USE input_constants, ONLY: do_gapw_gcs,&
11 : do_gapw_gct,&
12 : do_gapw_log
13 : USE kinds, ONLY: dp
14 : USE lebedev, ONLY: get_number_of_lebedev_grid,&
15 : lebedev_grid
16 : USE mathconstants, ONLY: pi
17 : USE memory_utilities, ONLY: reallocate
18 : #include "./base/base_uses.f90"
19 :
20 : IMPLICIT NONE
21 :
22 : PRIVATE
23 :
24 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_grid_atom'
25 :
26 : TYPE grid_batch_type
27 : INTEGER :: np = -1
28 : REAL(KIND=dp), DIMENSION(3) :: rcenter = -1.0_dp
29 : REAL(KIND=dp) :: rad = -1.0_dp
30 : REAL(dp), DIMENSION(:, :), ALLOCATABLE :: rco
31 : REAL(dp), DIMENSION(:), ALLOCATABLE :: weight
32 : END TYPE grid_batch_type
33 :
34 : TYPE atom_integration_grid_type
35 : INTEGER :: nr = -1, na = -1
36 : INTEGER :: np = -1, ntot = -1
37 : INTEGER :: lebedev_grid = -1
38 : REAL(dp), DIMENSION(:), ALLOCATABLE :: rr
39 : REAL(dp), DIMENSION(:), ALLOCATABLE :: wr, wa
40 : INTEGER :: nbatch = -1
41 : TYPE(grid_batch_type), DIMENSION(:), ALLOCATABLE :: batch
42 : END TYPE atom_integration_grid_type
43 :
44 : TYPE grid_atom_type
45 : INTEGER :: quadrature = -1
46 : INTEGER :: nr = -1, ng_sphere = -1
47 : REAL(dp) :: gapw_weight_alpha = -1.0_dp
48 : REAL(dp), DIMENSION(:), POINTER :: rad => NULL(), rad2 => NULL(), &
49 : wr => NULL(), wa => NULL(), &
50 : azi => NULL(), cos_azi => NULL(), sin_azi => NULL(), &
51 : pol => NULL(), cos_pol => NULL(), sin_pol => NULL(), usin_azi => NULL()
52 : REAL(dp), DIMENSION(:, :), &
53 : POINTER :: rad2l => NULL(), oorad2l => NULL(), weight => NULL(), gapw_weight_s => NULL()
54 : END TYPE grid_atom_type
55 :
56 : PUBLIC :: allocate_grid_atom, create_grid_atom, deallocate_grid_atom
57 : PUBLIC :: grid_atom_type
58 : PUBLIC :: initialize_atomic_grid
59 : PUBLIC :: atom_integration_grid_type, deallocate_atom_int_grid
60 :
61 : ! **************************************************************************************************
62 :
63 : CONTAINS
64 :
65 : ! **************************************************************************************************
66 : !> \brief Initialize components of the grid_atom_type structure
67 : !> \param grid_atom ...
68 : !> \date 03.11.2000
69 : !> \author MK
70 : !> \author Matthias Krack (MK)
71 : !> \version 1.0
72 : ! **************************************************************************************************
73 14455 : SUBROUTINE allocate_grid_atom(grid_atom)
74 :
75 : TYPE(grid_atom_type), POINTER :: grid_atom
76 :
77 14455 : IF (ASSOCIATED(grid_atom)) CALL deallocate_grid_atom(grid_atom)
78 :
79 14455 : ALLOCATE (grid_atom)
80 :
81 : NULLIFY (grid_atom%rad)
82 : NULLIFY (grid_atom%rad2)
83 : NULLIFY (grid_atom%wr)
84 : NULLIFY (grid_atom%wa)
85 : NULLIFY (grid_atom%weight)
86 : NULLIFY (grid_atom%gapw_weight_s)
87 : NULLIFY (grid_atom%azi)
88 : NULLIFY (grid_atom%cos_azi)
89 : NULLIFY (grid_atom%sin_azi)
90 : NULLIFY (grid_atom%pol)
91 : NULLIFY (grid_atom%cos_pol)
92 : NULLIFY (grid_atom%sin_pol)
93 : NULLIFY (grid_atom%usin_azi)
94 : NULLIFY (grid_atom%rad2l)
95 : NULLIFY (grid_atom%oorad2l)
96 :
97 14455 : END SUBROUTINE allocate_grid_atom
98 :
99 : ! **************************************************************************************************
100 : !> \brief Deallocate a Gaussian-type orbital (GTO) basis set data set.
101 : !> \param grid_atom ...
102 : !> \date 03.11.2000
103 : !> \author MK
104 : !> \version 1.0
105 : ! **************************************************************************************************
106 14455 : SUBROUTINE deallocate_grid_atom(grid_atom)
107 : TYPE(grid_atom_type), POINTER :: grid_atom
108 :
109 14455 : IF (ASSOCIATED(grid_atom)) THEN
110 :
111 14455 : IF (ASSOCIATED(grid_atom%rad)) THEN
112 14447 : DEALLOCATE (grid_atom%rad)
113 : END IF
114 :
115 14455 : IF (ASSOCIATED(grid_atom%rad2)) THEN
116 14447 : DEALLOCATE (grid_atom%rad2)
117 : END IF
118 :
119 14455 : IF (ASSOCIATED(grid_atom%wr)) THEN
120 14447 : DEALLOCATE (grid_atom%wr)
121 : END IF
122 :
123 14455 : IF (ASSOCIATED(grid_atom%wa)) THEN
124 14447 : DEALLOCATE (grid_atom%wa)
125 : END IF
126 :
127 14455 : IF (ASSOCIATED(grid_atom%weight)) THEN
128 14447 : DEALLOCATE (grid_atom%weight)
129 : END IF
130 :
131 14455 : IF (ASSOCIATED(grid_atom%gapw_weight_s)) THEN
132 536 : DEALLOCATE (grid_atom%gapw_weight_s)
133 : END IF
134 :
135 14455 : IF (ASSOCIATED(grid_atom%azi)) THEN
136 14447 : DEALLOCATE (grid_atom%azi)
137 : END IF
138 :
139 14455 : IF (ASSOCIATED(grid_atom%cos_azi)) THEN
140 14447 : DEALLOCATE (grid_atom%cos_azi)
141 : END IF
142 :
143 14455 : IF (ASSOCIATED(grid_atom%sin_azi)) THEN
144 14447 : DEALLOCATE (grid_atom%sin_azi)
145 : END IF
146 :
147 14455 : IF (ASSOCIATED(grid_atom%pol)) THEN
148 14447 : DEALLOCATE (grid_atom%pol)
149 : END IF
150 :
151 14455 : IF (ASSOCIATED(grid_atom%cos_pol)) THEN
152 14447 : DEALLOCATE (grid_atom%cos_pol)
153 : END IF
154 :
155 14455 : IF (ASSOCIATED(grid_atom%sin_pol)) THEN
156 14447 : DEALLOCATE (grid_atom%sin_pol)
157 : END IF
158 :
159 14455 : IF (ASSOCIATED(grid_atom%usin_azi)) THEN
160 14447 : DEALLOCATE (grid_atom%usin_azi)
161 : END IF
162 :
163 14455 : IF (ASSOCIATED(grid_atom%rad2l)) THEN
164 14447 : DEALLOCATE (grid_atom%rad2l)
165 : END IF
166 :
167 14455 : IF (ASSOCIATED(grid_atom%oorad2l)) THEN
168 14447 : DEALLOCATE (grid_atom%oorad2l)
169 : END IF
170 :
171 14455 : DEALLOCATE (grid_atom)
172 : ELSE
173 : CALL cp_abort(__LOCATION__, &
174 : "The pointer grid_atom is not associated and "// &
175 0 : "cannot be deallocated")
176 : END IF
177 14455 : END SUBROUTINE deallocate_grid_atom
178 :
179 : ! **************************************************************************************************
180 : !> \brief ...
181 : !> \param grid_atom ...
182 : !> \param nr ...
183 : !> \param na ...
184 : !> \param llmax ...
185 : !> \param ll ...
186 : !> \param quadrature ...
187 : ! **************************************************************************************************
188 14447 : SUBROUTINE create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)
189 :
190 : TYPE(grid_atom_type), POINTER :: grid_atom
191 : INTEGER, INTENT(IN) :: nr, na, llmax, ll, quadrature
192 :
193 : CHARACTER(len=*), PARAMETER :: routineN = 'create_grid_atom'
194 :
195 : INTEGER :: handle, ia, ir, l
196 : REAL(dp) :: cosia, pol
197 : REAL(dp), DIMENSION(:), POINTER :: rad, rad2, wr
198 :
199 14447 : CALL timeset(routineN, handle)
200 :
201 : NULLIFY (rad, rad2, wr)
202 :
203 14447 : IF (ASSOCIATED(grid_atom)) THEN
204 :
205 : ! Allocate the radial grid arrays
206 14447 : CALL reallocate(grid_atom%rad, 1, nr)
207 14447 : CALL reallocate(grid_atom%rad2, 1, nr)
208 14447 : CALL reallocate(grid_atom%wr, 1, nr)
209 14447 : CALL reallocate(grid_atom%wa, 1, na)
210 14447 : CALL reallocate(grid_atom%weight, 1, na, 1, nr)
211 14447 : CALL reallocate(grid_atom%azi, 1, na)
212 14447 : CALL reallocate(grid_atom%cos_azi, 1, na)
213 14447 : CALL reallocate(grid_atom%sin_azi, 1, na)
214 14447 : CALL reallocate(grid_atom%pol, 1, na)
215 14447 : CALL reallocate(grid_atom%cos_pol, 1, na)
216 14447 : CALL reallocate(grid_atom%sin_pol, 1, na)
217 14447 : CALL reallocate(grid_atom%usin_azi, 1, na)
218 14447 : CALL reallocate(grid_atom%rad2l, 1, nr, 0, llmax + 1)
219 14447 : CALL reallocate(grid_atom%oorad2l, 1, nr, 0, llmax + 1)
220 :
221 : ! Calculate the radial grid for this kind
222 14447 : rad => grid_atom%rad
223 14447 : rad2 => grid_atom%rad2
224 14447 : wr => grid_atom%wr
225 :
226 14447 : grid_atom%quadrature = quadrature
227 14447 : CALL radial_grid(nr, rad, rad2, wr, quadrature)
228 :
229 4769427 : grid_atom%rad2l(:, 0) = 1._dp
230 4769427 : grid_atom%oorad2l(:, 0) = 1._dp
231 50665 : DO l = 1, llmax + 1
232 19911090 : grid_atom%rad2l(:, l) = grid_atom%rad2l(:, l - 1)*rad(:)
233 19925537 : grid_atom%oorad2l(:, l) = grid_atom%oorad2l(:, l - 1)/rad(:)
234 : END DO
235 :
236 14447 : IF (ll > 0) THEN
237 162920 : grid_atom%wa(1:na) = 4._dp*pi*lebedev_grid(ll)%w(1:na)
238 169180 : DO ir = 1, nr
239 10183844 : DO ia = 1, na
240 10180788 : grid_atom%weight(ia, ir) = grid_atom%wr(ir)*grid_atom%wa(ia)
241 : END DO
242 : END DO
243 :
244 162920 : DO ia = 1, na
245 : ! polar angle: pol = acos(r(3))
246 159864 : cosia = lebedev_grid(ll)%r(3, ia)
247 159864 : grid_atom%cos_pol(ia) = cosia
248 : ! azimuthal angle: pol = atan(r(2)/r(1))
249 159864 : IF (ABS(lebedev_grid(ll)%r(2, ia)) < EPSILON(1.0_dp) .AND. &
250 : ABS(lebedev_grid(ll)%r(1, ia)) < EPSILON(1.0_dp)) THEN
251 6112 : grid_atom%azi(ia) = 0.0_dp
252 : ELSE
253 153752 : grid_atom%azi(ia) = ATAN2(lebedev_grid(ll)%r(2, ia), lebedev_grid(ll)%r(1, ia))
254 : END IF
255 159864 : grid_atom%cos_azi(ia) = COS(grid_atom%azi(ia))
256 159864 : pol = ACOS(cosia)
257 159864 : grid_atom%pol(ia) = pol
258 159864 : grid_atom%sin_pol(ia) = SIN(grid_atom%pol(ia))
259 :
260 159864 : grid_atom%sin_azi(ia) = SIN(grid_atom%azi(ia))
261 162920 : IF (ABS(grid_atom%sin_azi(ia)) > EPSILON(1.0_dp)) THEN
262 135072 : grid_atom%usin_azi(ia) = 1.0_dp/grid_atom%sin_azi(ia)
263 : ELSE
264 24792 : grid_atom%usin_azi(ia) = 1.0_dp
265 : END IF
266 :
267 : END DO
268 :
269 : END IF
270 :
271 : ELSE
272 0 : CPABORT("The pointer grid_atom is not associated")
273 : END IF
274 :
275 14447 : CALL timestop(handle)
276 :
277 14447 : END SUBROUTINE create_grid_atom
278 :
279 : ! **************************************************************************************************
280 : !> \brief Initialize atomic grid
281 : !> \param int_grid ...
282 : !> \param nr ...
283 : !> \param na ...
284 : !> \param rmax ...
285 : !> \param quadrature ...
286 : !> \param iunit ...
287 : !> \date 02.2018
288 : !> \author JGH
289 : !> \version 1.0
290 : ! **************************************************************************************************
291 6 : SUBROUTINE initialize_atomic_grid(int_grid, nr, na, rmax, quadrature, iunit)
292 : TYPE(atom_integration_grid_type), POINTER :: int_grid
293 : INTEGER, INTENT(IN) :: nr, na
294 : REAL(KIND=dp), INTENT(IN) :: rmax
295 : INTEGER, INTENT(IN), OPTIONAL :: quadrature, iunit
296 :
297 : INTEGER :: ia, ig, ir, ix, iy, iz, la, ll, my_quad, &
298 : n1, n2, n3, nbatch, ng, no, np, ntot, &
299 : nu, nx
300 6 : INTEGER, ALLOCATABLE, DIMENSION(:) :: icell
301 : REAL(KIND=dp) :: ag, dd, dmax, r1, r2, r3
302 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: rad, rad2, wa, wc, wr
303 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rang, rco
304 : REAL(KIND=dp), DIMENSION(10) :: dco
305 : REAL(KIND=dp), DIMENSION(3) :: rm
306 : TYPE(atom_integration_grid_type), POINTER :: igr
307 :
308 6 : ALLOCATE (igr)
309 :
310 : ! type of quadrature grid
311 6 : IF (PRESENT(quadrature)) THEN
312 0 : my_quad = quadrature
313 : ELSE
314 6 : my_quad = do_gapw_log
315 : END IF
316 :
317 : ! radial grid
318 6 : CPASSERT(nr > 1)
319 30 : ALLOCATE (rad(nr), rad2(nr), wr(nr))
320 6 : CALL radial_grid(nr, rad, rad2, wr, my_quad)
321 : !
322 6 : igr%nr = nr
323 12 : ALLOCATE (igr%rr(nr))
324 12 : ALLOCATE (igr%wr(nr))
325 : ! store grid points always in ascending order
326 6 : IF (rad(1) > rad(nr)) THEN
327 306 : DO ir = nr, 1, -1
328 300 : igr%rr(nr - ir + 1) = rad(ir)
329 306 : igr%wr(nr - ir + 1) = wr(ir)
330 : END DO
331 : ELSE
332 0 : igr%rr(1:nr) = rad(1:nr)
333 0 : igr%wr(1:nr) = wr(1:nr)
334 : END IF
335 : ! only include grid points smaller than rmax
336 : np = 0
337 306 : DO ir = 1, nr
338 306 : IF (igr%rr(ir) < rmax) THEN
339 300 : np = np + 1
340 300 : rad(np) = igr%rr(ir)
341 300 : wr(np) = igr%wr(ir)
342 : END IF
343 : END DO
344 6 : igr%np = np
345 : !
346 : ! angular grid
347 6 : CPASSERT(na > 1)
348 6 : ll = get_number_of_lebedev_grid(n=na)
349 6 : np = lebedev_grid(ll)%n
350 6 : la = lebedev_grid(ll)%l
351 30 : ALLOCATE (rang(3, np), wa(np))
352 234 : wa(1:na) = 4._dp*pi*lebedev_grid(ll)%w(1:np)
353 918 : rang(1:3, 1:np) = lebedev_grid(ll)%r(1:3, 1:np)
354 6 : igr%lebedev_grid = ll
355 12 : ALLOCATE (igr%wa(np))
356 6 : igr%na = np
357 234 : igr%wa(1:np) = wa(1:np)
358 : !
359 : ! total grid points
360 6 : ntot = igr%na*igr%np
361 6 : igr%ntot = ntot
362 30 : ALLOCATE (rco(3, ntot), wc(ntot))
363 306 : ig = 0
364 306 : DO ir = 1, igr%np
365 11706 : DO ia = 1, igr%na
366 11400 : ig = ig + 1
367 45600 : rco(1:3, ig) = rang(1:3, ia)*rad(ir)
368 11700 : wc(ig) = wa(ia)*wr(ir)
369 : END DO
370 : END DO
371 : ! grid for batches, odd number of cells
372 6 : ng = NINT((REAL(ntot, dp)/32._dp)**0.33333_dp)
373 6 : ng = ng + MOD(ng + 1, 2)
374 : ! avarage number of points along radial grid
375 6 : dco = 0.0_dp
376 6 : ag = REAL(igr%np, dp)/ng
377 6 : CPASSERT(SIZE(dco) >= (ng + 1)/2)
378 6 : DO ig = 1, ng, 2
379 18 : ir = MIN(NINT(ag)*ig, igr%np)
380 18 : ia = (ig + 1)/2
381 18 : dco(ia) = rad(ir)
382 : END DO
383 : ! batches
384 18 : ALLOCATE (icell(ntot))
385 6 : icell = 0
386 6 : nx = (ng - 1)/2
387 11406 : DO ig = 1, ntot
388 11400 : ix = grid_coord(rco(1, ig), dco, nx + 1) + nx
389 11400 : iy = grid_coord(rco(2, ig), dco, nx + 1) + nx
390 11400 : iz = grid_coord(rco(3, ig), dco, nx + 1) + nx
391 11406 : icell(ig) = iz*ng*ng + iy*ng + ix + 1
392 : END DO
393 : !
394 6 : igr%nbatch = ng*ng*ng
395 786 : ALLOCATE (igr%batch(igr%nbatch))
396 756 : igr%batch(:)%np = 0
397 11406 : DO ig = 1, ntot
398 11400 : ia = icell(ig)
399 11406 : igr%batch(ia)%np = igr%batch(ia)%np + 1
400 : END DO
401 756 : DO ig = 1, igr%nbatch
402 750 : np = igr%batch(ig)%np
403 3174 : ALLOCATE (igr%batch(ig)%rco(3, np), igr%batch(ig)%weight(np))
404 756 : igr%batch(ig)%np = 0
405 : END DO
406 11406 : DO ig = 1, ntot
407 11400 : ia = icell(ig)
408 11400 : igr%batch(ia)%np = igr%batch(ia)%np + 1
409 11400 : np = igr%batch(ia)%np
410 45600 : igr%batch(ia)%rco(1:3, np) = rco(1:3, ig)
411 11406 : igr%batch(ia)%weight(np) = wc(ig)
412 : END DO
413 : !
414 6 : DEALLOCATE (rad, rad2, rang, wr, wa)
415 6 : DEALLOCATE (rco, wc, icell)
416 : !
417 6 : IF (ASSOCIATED(int_grid)) CALL deallocate_atom_int_grid(int_grid)
418 6 : ALLOCATE (int_grid)
419 42 : ALLOCATE (int_grid%rr(igr%nr), int_grid%wr(igr%nr), int_grid%wa(igr%na))
420 6 : int_grid%nr = igr%nr
421 6 : int_grid%na = igr%na
422 6 : int_grid%np = igr%np
423 6 : int_grid%ntot = igr%ntot
424 6 : int_grid%lebedev_grid = igr%lebedev_grid
425 606 : int_grid%rr(:) = igr%rr(:)
426 606 : int_grid%wr(:) = igr%wr(:)
427 462 : int_grid%wa(:) = igr%wa(:)
428 : !
429 : ! count batches
430 6 : nbatch = 0
431 756 : DO ig = 1, igr%nbatch
432 756 : IF (igr%batch(ig)%np == 0) THEN
433 : ! empty batch
434 462 : ELSE IF (igr%batch(ig)%np <= 48) THEN
435 : ! single batch
436 456 : nbatch = nbatch + 1
437 : ELSE
438 : ! multiple batches
439 6 : nbatch = nbatch + NINT(igr%batch(ig)%np/32._dp)
440 : END IF
441 : END DO
442 6 : int_grid%nbatch = nbatch
443 564 : ALLOCATE (int_grid%batch(nbatch))
444 : ! fill batches
445 6 : n1 = 0
446 756 : DO ig = 1, igr%nbatch
447 756 : IF (igr%batch(ig)%np == 0) THEN
448 : ! empty batch
449 462 : ELSE IF (igr%batch(ig)%np <= 48) THEN
450 : ! single batch
451 456 : n1 = n1 + 1
452 456 : np = igr%batch(ig)%np
453 2280 : ALLOCATE (int_grid%batch(n1)%rco(3, np), int_grid%batch(n1)%weight(np))
454 456 : int_grid%batch(n1)%np = np
455 73032 : int_grid%batch(n1)%rco(1:3, 1:np) = igr%batch(ig)%rco(1:3, 1:np)
456 18600 : int_grid%batch(n1)%weight(1:np) = igr%batch(ig)%weight(1:np)
457 : ELSE
458 : ! multiple batches
459 6 : n2 = NINT(igr%batch(ig)%np/32._dp)
460 6 : n3 = igr%batch(ig)%np/n2
461 78 : DO ia = n1 + 1, n1 + n2
462 72 : nu = (ia - n1 - 1)*n3 + 1
463 72 : no = nu + n3 - 1
464 72 : IF (ia == n1 + n2) no = igr%batch(ig)%np
465 72 : np = no - nu + 1
466 360 : ALLOCATE (int_grid%batch(ia)%rco(3, np), int_grid%batch(ia)%weight(np))
467 72 : int_grid%batch(ia)%np = np
468 18696 : int_grid%batch(ia)%rco(1:3, 1:np) = igr%batch(ig)%rco(1:3, nu:no)
469 4734 : int_grid%batch(ia)%weight(1:np) = igr%batch(ig)%weight(nu:no)
470 : END DO
471 6 : n1 = n1 + n2
472 : END IF
473 : END DO
474 6 : CPASSERT(nbatch == n1)
475 : ! batch center and radius
476 534 : DO ig = 1, int_grid%nbatch
477 528 : np = int_grid%batch(ig)%np
478 528 : IF (np > 0) THEN
479 11928 : rm(1) = SUM(int_grid%batch(ig)%rco(1, 1:np))
480 11928 : rm(2) = SUM(int_grid%batch(ig)%rco(2, 1:np))
481 11928 : rm(3) = SUM(int_grid%batch(ig)%rco(3, 1:np))
482 2112 : rm(1:3) = rm(1:3)/REAL(np, KIND=dp)
483 : ELSE
484 0 : rm(:) = 0.0_dp
485 : END IF
486 2112 : int_grid%batch(ig)%rcenter(1:3) = rm(1:3)
487 : dmax = 0.0_dp
488 11928 : DO ia = 1, np
489 45600 : dd = SUM((int_grid%batch(ig)%rco(1:3, ia) - rm(1:3))**2)
490 11928 : dmax = MAX(dd, dmax)
491 : END DO
492 534 : int_grid%batch(ig)%rad = SQRT(dmax)
493 : END DO
494 : !
495 6 : CALL deallocate_atom_int_grid(igr)
496 : !
497 6 : IF (PRESENT(iunit)) THEN
498 6 : IF (iunit > 0) THEN
499 3 : WRITE (iunit, "(/,A)") " Atomic Integration Grid Information"
500 3 : WRITE (iunit, "(A,T51,3I10)") " Number of grid points [radial,angular,total]", &
501 6 : int_grid%np, int_grid%na, int_grid%ntot
502 3 : WRITE (iunit, "(A,T71,I10)") " Lebedev grid number", int_grid%lebedev_grid
503 3 : WRITE (iunit, "(A,T61,F20.5)") " Maximum of radial grid [Bohr]", &
504 6 : int_grid%rr(int_grid%np)
505 3 : nbatch = int_grid%nbatch
506 3 : WRITE (iunit, "(A,T71,I10)") " Total number of gridpoint batches", nbatch
507 3 : n1 = int_grid%ntot
508 3 : n2 = 0
509 3 : n3 = NINT(REAL(int_grid%ntot, dp)/REAL(nbatch, dp))
510 267 : DO ig = 1, nbatch
511 264 : n1 = MIN(n1, int_grid%batch(ig)%np)
512 267 : n2 = MAX(n2, int_grid%batch(ig)%np)
513 : END DO
514 3 : WRITE (iunit, "(A,T51,3I10)") " Number of grid points/batch [min,max,ave]", n1, n2, n3
515 3 : r1 = 1000._dp
516 3 : r2 = 0.0_dp
517 3 : r3 = 0.0_dp
518 267 : DO ig = 1, int_grid%nbatch
519 264 : r1 = MIN(r1, int_grid%batch(ig)%rad)
520 264 : r2 = MAX(r2, int_grid%batch(ig)%rad)
521 267 : r3 = r3 + int_grid%batch(ig)%rad
522 : END DO
523 3 : r3 = r3/REAL(ng*ng*ng, KIND=dp)
524 3 : WRITE (iunit, "(A,T51,3F10.2)") " Batch radius (bohr) [min,max,ave]", r1, r2, r3
525 : END IF
526 : END IF
527 :
528 6 : END SUBROUTINE initialize_atomic_grid
529 :
530 : ! **************************************************************************************************
531 : !> \brief ...
532 : !> \param x ...
533 : !> \param dco ...
534 : !> \param ng ...
535 : !> \return ...
536 : !> \retval igrid ...
537 : ! **************************************************************************************************
538 34200 : FUNCTION grid_coord(x, dco, ng) RESULT(igrid)
539 : REAL(KIND=dp), INTENT(IN) :: x
540 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: dco
541 : INTEGER, INTENT(IN) :: ng
542 : INTEGER :: igrid
543 :
544 : INTEGER :: ig
545 : REAL(KIND=dp) :: xval
546 :
547 34200 : xval = ABS(x)
548 34200 : igrid = ng
549 60552 : DO ig = 1, ng
550 60552 : IF (xval <= dco(ig)) THEN
551 34200 : igrid = ig - 1
552 34200 : EXIT
553 : END IF
554 : END DO
555 34200 : IF (x < 0.0_dp) igrid = -igrid
556 34200 : CPASSERT(ABS(igrid) < ng)
557 34200 : END FUNCTION grid_coord
558 :
559 : ! **************************************************************************************************
560 : !> \brief ...
561 : !> \param int_grid ...
562 : ! **************************************************************************************************
563 12 : SUBROUTINE deallocate_atom_int_grid(int_grid)
564 : TYPE(atom_integration_grid_type), POINTER :: int_grid
565 :
566 : INTEGER :: ib
567 :
568 12 : IF (ASSOCIATED(int_grid)) THEN
569 12 : IF (ALLOCATED(int_grid%rr)) DEALLOCATE (int_grid%rr)
570 12 : IF (ALLOCATED(int_grid%wr)) DEALLOCATE (int_grid%wr)
571 12 : IF (ALLOCATED(int_grid%wa)) DEALLOCATE (int_grid%wa)
572 : ! batch
573 12 : IF (ALLOCATED(int_grid%batch)) THEN
574 1290 : DO ib = 1, SIZE(int_grid%batch)
575 1278 : IF (ALLOCATED(int_grid%batch(ib)%rco)) DEALLOCATE (int_grid%batch(ib)%rco)
576 1290 : IF (ALLOCATED(int_grid%batch(ib)%weight)) DEALLOCATE (int_grid%batch(ib)%weight)
577 : END DO
578 1290 : DEALLOCATE (int_grid%batch)
579 : END IF
580 : !
581 12 : DEALLOCATE (int_grid)
582 : NULLIFY (int_grid)
583 : END IF
584 :
585 12 : END SUBROUTINE deallocate_atom_int_grid
586 : ! **************************************************************************************************
587 : !> \brief Generate a radial grid with n points by a quadrature rule.
588 : !> \param n ...
589 : !> \param r ...
590 : !> \param r2 ...
591 : !> \param wr ...
592 : !> \param radial_quadrature ...
593 : !> \date 20.09.1999
594 : !> \par Literature
595 : !> - A. D. Becke, J. Chem. Phys. 88, 2547 (1988)
596 : !> - J. M. Perez-Jorda, A. D. Becke and E. San-Fabian,
597 : !> J. Chem. Phys. 100, 6520 (1994)
598 : !> - M. Krack and A. M. Koester, J. Chem. Phys. 108, 3226 (1998)
599 : !> \author Matthias Krack
600 : !> \version 1.0
601 : ! **************************************************************************************************
602 14453 : SUBROUTINE radial_grid(n, r, r2, wr, radial_quadrature)
603 :
604 : INTEGER, INTENT(IN) :: n
605 : REAL(dp), DIMENSION(:), INTENT(INOUT) :: r, r2, wr
606 : INTEGER, INTENT(IN) :: radial_quadrature
607 :
608 : INTEGER :: i
609 : REAL(dp) :: cost, f, sint, sint2, t, w, x
610 :
611 14453 : f = pi/REAL(n + 1, KIND=dp)
612 :
613 14453 : SELECT CASE (radial_quadrature)
614 : CASE (do_gapw_gcs)
615 : ! Gauss-Chebyshev quadrature formula of the second kind
616 : ! u [-1,+1] -> r [0,infinity] => r = (1 + u)/(1 - u)
617 2406 : DO i = 1, n
618 2400 : t = REAL(i, dp)*f
619 2400 : x = COS(t)
620 2400 : w = f*SIN(t)**2
621 2400 : r(i) = (1.0_dp + x)/(1.0_dp - x)
622 2400 : r2(i) = r(i)**2
623 2400 : wr(i) = w/SQRT(1.0_dp - x**2)
624 2406 : wr(i) = 2.0_dp*wr(i)*r2(i)/(1.0_dp - x)**2
625 : END DO
626 : CASE (do_gapw_gct)
627 : ! Transformed Gauss-Chebyshev quadrature formula of the second kind
628 : ! u [-1,+1] -> r [0,infinity] => r = (1 + u)/(1 - u)
629 1604 : DO i = 1, n
630 1600 : t = REAL(i, dp)*f
631 1600 : cost = COS(t)
632 1600 : sint = SIN(t)
633 1600 : sint2 = sint**2
634 : x = REAL(2*i - n - 1, dp)/REAL(n + 1, dp) - &
635 1600 : 2.0_dp*(1.0_dp + 2.0_dp*sint2/3.0_dp)*cost*sint/pi
636 1600 : w = 16.0_dp*sint2**2/REAL(3*(n + 1), dp)
637 1600 : r(n + 1 - i) = (1.0_dp + x)/(1.0_dp - x)
638 1600 : r2(n + 1 - i) = r(n + 1 - i)**2
639 1604 : wr(n + 1 - i) = 2.0_dp*w*r2(n + 1 - i)/(1.0_dp - x)**2
640 : END DO
641 : CASE (do_gapw_log)
642 : ! Logarithmic transformed Gauss-Chebyshev quadrature formula of the second kind
643 : ! u [-1,+1] -> r [0,infinity] => r = ln(2/(1 - u))/ln(2)
644 4765723 : DO i = 1, n
645 4751280 : t = REAL(i, dp)*f
646 4751280 : cost = COS(t)
647 4751280 : sint = SIN(t)
648 4751280 : sint2 = sint**2
649 : x = REAL(2*i - n - 1, dp)/REAL(n + 1, dp) - &
650 4751280 : 2.0_dp*(1.0_dp + 2.0_dp*sint2/3.0_dp)*cost*sint/pi
651 4751280 : w = 16.0_dp*sint2**2/REAL(3*(n + 1), dp)
652 4751280 : r(n + 1 - i) = LOG(2.0_dp/(1.0_dp - x))/LOG(2.0_dp)
653 4751280 : r2(n + 1 - i) = r(n + 1 - i)**2
654 4765723 : wr(n + 1 - i) = w*r2(n + 1 - i)/(LOG(2.0_dp)*(1.0_dp - x))
655 : END DO
656 : CASE DEFAULT
657 14453 : CPABORT("Invalid radial quadrature type specified")
658 : END SELECT
659 :
660 14453 : END SUBROUTINE radial_grid
661 :
662 0 : END MODULE qs_grid_atom
|
