atomes 1.1.16
atomes: an atomic scale modeling tool box
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lattice.F90
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2!
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11! You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12! If not, see <https://www.gnu.org/licenses/>
13!
14! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
15!
20
21INTEGER (KIND=c_int) FUNCTION add_cells (NP, NPS, sizec) bind (C,NAME='add_cells_')
22
23USE parameters
24
25IMPLICIT NONE
26
27INTEGER (KIND=c_int), INTENT(IN) :: np, nps
28INTEGER (KIND=c_int), INTENT(IN), DIMENSION(3) :: sizec
29INTEGER :: pia, pib, pic, pid, pie, pif
30DOUBLE PRECISION, DIMENSION(3) :: lshift
31INTEGER, DIMENSION(:), ALLOCATABLE :: newlot
32DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: newpos
33
34INTERFACE
35 INTEGER FUNCTION send_pos(NPA, NPS, NLOT, POSTAB)
36 INTEGER, INTENT(IN) :: npa, nps
37 INTEGER, DIMENSION(:), INTENT(IN) :: nlot
38 DOUBLE PRECISION, DIMENSION(:,:,:), INTENT(IN) :: postab
39 END FUNCTION
40END INTERFACE
41
42pia = (sizec(1)+1)*(sizec(2)+1)*(sizec(3)+1)
43pib = np * pia
44
45if (allocated(newpos)) deallocate(newpos)
46allocate(newpos(pib,3,nps), stat=err)
47if (err .ne. 0) then
48 call show_error ("Impossible to allocate memory"//char(0), &
49 "Function: add_cells"//char(0), "Table: NEWPOS"//char(0))
50 add_cells=0
51 goto 001
52endif
53if (allocated(newlot)) deallocate(newlot)
54allocate(newlot(pib), stat=err)
55if (err .ne. 0) then
56 call show_error ("Impossible to allocate memory"//char(0), &
57 "Function: add_cells"//char(0), "Table: NEWLOT"//char(0))
58 add_cells=0
59 goto 001
60endif
61
62do pia=1, nps
63 pib=0
64 do pid=1, sizec(1)+1
65 do pie=1, sizec(2)+1
66 do pif=1, sizec(3)+1
67 lshift(1)=(pid-1)*the_box(1)%lvect(1,1) + (pie-1)*the_box(1)%lvect(2,1) + (pif-1)*the_box(1)%lvect(3,1)
68 lshift(2)=(pid-1)*the_box(1)%lvect(1,2) + (pie-1)*the_box(1)%lvect(2,2) + (pif-1)*the_box(1)%lvect(3,2)
69 lshift(3)=(pid-1)*the_box(1)%lvect(1,3) + (pie-1)*the_box(1)%lvect(2,3) + (pif-1)*the_box(1)%lvect(3,3)
70 do pic=1, np
71 pib=pib+1
72 newpos(pib,:,pia) = fullpos(pic,:,pia) + lshift(:)
73 newlot(pib) = lot(pic)
74 enddo
75 enddo
76 enddo
77 enddo
78enddo
79
80add_cells=0
81call init_data (pib, nsp, nps, 0)
82if (send_pos(pib, nps, newlot, newpos) .eq. 1) add_cells=1
83
84001 continue
85if (allocated(newpos)) deallocate(newpos)
86if (allocated(newlot)) deallocate(newlot)
87
88END FUNCTION
89
90INTEGER (KIND=c_int) FUNCTION shift_box_center (NP, NPS, cshift, REF) bind (C,NAME='shift_box_center_')
91
92USE parameters
93
94IMPLICIT NONE
95
96INTEGER (KIND=c_int), INTENT(IN) :: np, nps, ref
97real(kind=c_double), INTENT(IN), DIMENSION(3) :: cshift
98INTEGER :: pib, pic, pid
99DOUBLE PRECISION, DIMENSION(3,3) :: h_mat
100DOUBLE PRECISION, DIMENSION(3) :: tpo
101
102INTERFACE
103 INTEGER FUNCTION send_pos(NPA, NPS, NLOT, POSTAB)
104 INTEGER, INTENT(IN) :: npa, nps
105 INTEGER, DIMENSION(:), INTENT(IN) :: nlot
106 DOUBLE PRECISION, DIMENSION(:,:,:), INTENT(IN) :: postab
107 END FUNCTION
108END INTERFACE
109
110h_mat(:,1) = the_box(1)%lvect(1,:)
111h_mat(:,2) = the_box(1)%lvect(2,:)
112h_mat(:,3) = the_box(1)%lvect(3,:)
113
114do pic=1, nps
115 do pib=1, np
116 do pid=1, 3
117 fullpos(pib,pid,pic) = fullpos(pib,pid,pic) + cshift(pid)
118 enddo
119 tpo=matmul(the_box(1)%lrecp, fullpos(pib,:,pic))
120 tpo=tpo-nint(tpo/0.5)
121 fullpos(pib,:,pic) = matmul(h_mat,tpo)
122
123 !FULLPOS(PIB,:,PIC) = FULLPOS(PIB,:,PIC) + cshift(2)
124 !FULLPOS(PIB,:,PIC) = FULLPOS(PIB,:,PIC) + cshift(3)
125 enddo
126enddo
127
128if (ref .eq. 1) then
129 shift_box_center = send_pos(np, nps, lot, fullpos)
130else
131 shift_box_center = 1
132endif
133
134END FUNCTION
135
136DOUBLE PRECISION FUNCTION f_dot_product (a, b)
137
138DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: a, b
139INTEGER :: dim
140f_dot_product = 0.0d0
141
142do dim=1, 3
143 f_dot_product = f_dot_product + a(dim)*b(dim)
144enddo
145
146END FUNCTION
147
148SUBROUTINE f_cross_product (a, b, c)
149
150DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: a, b
151DOUBLE PRECISION, DIMENSION(3), INTENT(INOUT) :: c
152
153c(:)=0.0d0
154
155c(1) = a(2)*b(3) - a(3)*b(2)
156c(2) = a(3)*b(1) - a(1)*b(3)
157c(3) = a(1)*b(2) - a(2)*b(1)
158
159END SUBROUTINE
160
161INTEGER (KIND=c_int) FUNCTION lattice (totl, lid, vectors, vmod, angles, lat, cfrac, apbc) bind (C,NAME='lattice_')
162
163!
164! Compute lattice angles from lattice vectors
165! Lattice vector modules
166! Lattice volume
167! Reciprocal lattice parameters
168!
169
170USE parameters
171
172IMPLICIT NONE
173
174real(kind=c_double), INTENT(IN), DIMENSION(3,3) :: vectors
175real(kind=c_double), INTENT(IN), DIMENSION(3) :: vmod
176real(kind=c_double), INTENT(INOUT), DIMENSION(3) :: angles
177INTEGER (KIND=c_int), INTENT(IN) :: totl, lid, lat, cfrac, apbc
178
179DOUBLE PRECISION :: alpha, beta, gama ! Lattice Angles
180DOUBLE PRECISION :: calpha, salpha, cbeta, sbeta, cgama, sgama ! Cosinus and Sinus
181DOUBLE PRECISION, DIMENSION(3) :: tmpla
182
183INTERFACE
184 DOUBLE PRECISION FUNCTION f_dot_product (a, b)
185 DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: a, b
186 END FUNCTION
187 SUBROUTINE f_cross_product (a, b, c)
188 DOUBLE PRECISION, DIMENSION(3), INTENT(IN) :: a, b
189 DOUBLE PRECISION, DIMENSION(3), INTENT(INOUT) :: c
190 END SUBROUTINE
191END INTERFACE
192
193! Transition from C/Gtk to Fortran90 !
194lattice = 0
195
196if (lid .eq. 0) then
197 if (allocated(the_box)) deallocate(the_box)
198 allocate(the_box(totl), stat=err)
199 if (err .ne. 0) then
200 call show_error ("Impossible to allocate memory"//char(0), &
201 "Function: lattice_"//char(0), "Type: THE_BOX"//char(0))
202 goto 001
203 endif
204 ncells = totl
205endif
206
207nbox => the_box(lid+1)
208
209nbox%GLASS=.false.
210nbox%CUBIC=.false.
211
212if (lat .gt. 0) then
213
214 do i=1, 3
215 do j=1, 3
216 nbox%lvect(j,i) = vectors(i,j)
217 enddo
218 enddo
219
220 nbox%modv(1) = vmod(1)
221 nbox%modv(2) = vmod(2)
222 nbox%modv(3) = vmod(3)
223 alpha = angles(1)
224 beta = angles(2)
225 gama = angles(3)
226
227 if (lat .eq. 1) then
228
229 if (alpha.eq.90.0 .and. beta.eq.90.0 .and. gama.eq.90.0) then
230 nbox%GLASS=.true.
231 if (nbox%modv(1).eq.nbox%modv(2) .and. nbox%modv(2).eq.nbox%modv(3)) nbox%CUBIC=.true.
232 endif
233
234 if (alpha.eq.90.0) then
235 alpha = pi/2.0d0
236 salpha = 1.0d0
237 calpha = 0.0d0
238 else
239 alpha = alpha*pi/180.0d0
240 salpha = sin(alpha)
241 calpha = cos(alpha)
242 endif
243 if (beta.eq.90.0) then
244 beta = pi/2.0d0
245 sbeta = 1.0d0
246 cbeta = 0.0d0
247 else
248 beta = beta*pi/180.0d0
249 sbeta = sin(beta)
250 cbeta = cos(beta)
251 endif
252 if (gama.eq.90.0) then
253 gama = pi/2.0d0
254 sgama = 1.0d0
255 cgama = 0.0d0
256 else
257 gama = gama*pi/180.0d0
258 sgama = sin(gama)
259 cgama = cos(gama)
260 endif
261
262 nbox%lvect(1,1) = nbox%modv(1)
263 nbox%lvect(1,2) = 0.0d0
264 nbox%lvect(1,3) = 0.0d0
265 nbox%lvect(2,1) = nbox%modv(2)*cgama
266 nbox%lvect(2,2) = nbox%modv(2)*sgama
267 nbox%lvect(2,3) = 0.d0
268 nbox%lvect(3,1) = nbox%modv(3)*cbeta
269 ltemp = (calpha - cbeta*cgama)/sgama
270 nbox%lvect(3,2) = nbox%modv(3)*ltemp
271 nbox%lvect(3,3) = nbox%modv(3)*sqrt(sbeta*sbeta - ltemp*ltemp)
272
273 else
274
275 nbox%modv(1)=sqrt(nbox%lvect(1,1)**2+nbox%lvect(1,2)**2+nbox%lvect(1,3)**2)
276 nbox%modv(2)=sqrt(nbox%lvect(2,1)**2+nbox%lvect(2,2)**2+nbox%lvect(2,3)**2)
277 nbox%modv(3)=sqrt(nbox%lvect(3,1)**2+nbox%lvect(3,2)**2+nbox%lvect(3,3)**2)
278
279 alpha= (nbox%lvect(3,1)*nbox%lvect(2,1)+ &
280 nbox%lvect(3,2)*nbox%lvect(2,2)+ &
281 nbox%lvect(3,3)*nbox%lvect(2,3))/(nbox%modv(2)*nbox%modv(3))
282 beta = (nbox%lvect(1,1)*nbox%lvect(3,1)+ &
283 nbox%lvect(1,2)*nbox%lvect(3,2)+ &
284 nbox%lvect(1,3)*nbox%lvect(3,3))/(nbox%modv(1)*nbox%modv(3))
285 gama = (nbox%lvect(1,1)*nbox%lvect(2,1)+ &
286 nbox%lvect(1,2)*nbox%lvect(2,2)+ &
287 nbox%lvect(1,3)*nbox%lvect(2,3))/(nbox%modv(1)*nbox%modv(2))
288
289 if (alpha.eq.0.0d0 .and. beta.eq.0.0d0 .and. gama.eq.0.0d0) then
290 nbox%GLASS=.true.
291 if (nbox%modv(1).eq.nbox%modv(2) .and. nbox%modv(2).eq.nbox%modv(3)) nbox%CUBIC=.true.
292 endif
293
294 if (alpha.eq.0.0d0) then
295 angles(1) = 90.0d0
296 alpha = pi/2.0d0
297 salpha = 1.0d0
298 calpha = 0.0d0
299 else
300 alpha = acos(alpha)
301 angles(1) = alpha*180.0d0/pi
302 salpha = sin(alpha)
303 calpha = cos(alpha)
304 endif
305 if (beta.eq.0.0d0) then
306 angles(2) = 90.0d0
307 beta = pi/2.0d0
308 sbeta = 1.0d0
309 cbeta = 0.0d0
310 else
311 beta = acos(beta)
312 angles(2) = beta*180.0d0/pi
313 sbeta = sin(beta)
314 cbeta = cos(beta)
315 endif
316 if (gama.eq.0.0d0) then
317 angles(3) = 90.0d0
318 gama = pi/2.0d0
319 sgama = 1.0d0
320 cgama = 0.0d0
321 else
322 gama = acos(gama)
323 angles(3) = gama*180.0d0/pi
324 sgama = sin(gama)
325 cgama = cos(gama)
326 endif
327
328 endif
329
330 if (alpha.eq.0.0d0 .and. beta.eq.0.0d0 .and. gama.eq.0.0d0) then
331 ! If some problems display a GTK error message.
332 call show_error ("Problem with the simulation box parameters"//char(0), &
333 "Computed angles are equal to 0.0d0"//char(0), "Function: lattice"//char(0))
334 goto 001
335 endif
336
337! write (*,*) NBOX%lvect(1,1), NBOX%lvect(1,2), NBOX%lvect(1,3)
338! write (*,*) NBOX%lvect(2,1), NBOX%lvect(2,2), NBOX%lvect(2,3)
339! write (*,*) NBOX%lvect(3,1), NBOX%lvect(3,2), NBOX%lvect(3,3)
340! write (*,*) NBOX%modv(1), NBOX%modv(2), NBOX%modv(3)
341! write (*,*) ALPHA*180/PI, BETA*180/PI, GAMA*180/PI
342
343 nbox%minv=min(nbox%modv(1),nbox%modv(2))
344 nbox%minv=min(nbox%minv,nbox%modv(3))
345 nbox%maxv=max(nbox%modv(1),nbox%modv(2))
346 nbox%maxv=max(nbox%maxv,nbox%modv(3))
347
348 nbox%VOLUME=(nbox%lvect(1,2)*nbox%lvect(2,3)-nbox%lvect(1,3)*nbox%lvect(2,2))*nbox%lvect(3,1) &
349 +(nbox%lvect(1,3)*nbox%lvect(2,1)-nbox%lvect(1,1)*nbox%lvect(2,3))*nbox%lvect(3,2) &
350 +(nbox%lvect(1,1)*nbox%lvect(2,2)-nbox%lvect(1,2)*nbox%lvect(2,1))*nbox%lvect(3,3)
351 nbox%VOLUME = abs(nbox%VOLUME)
352
353! Reciprocal lattice parameters !
354
355 call f_cross_product (nbox%lvect(2,:), nbox%lvect(3,:), tmpla)
356 nbox%lrecp(1,:) = tmpla / f_dot_product(nbox%lvect(1,:), tmpla)
357 call f_cross_product (nbox%lvect(3,:), nbox%lvect(1,:), tmpla)
358 nbox%lrecp(2,:) = tmpla / f_dot_product(nbox%lvect(2,:), tmpla)
359 call f_cross_product (nbox%lvect(1,:), nbox%lvect(2,:), tmpla)
360 nbox%lrecp(3,:) = tmpla / f_dot_product(nbox%lvect(3,:), tmpla)
361
362! modules of the reciprocal lattice vectors
363
364 nbox%modr(1)=sqrt(nbox%lrecp(1,1)**2+nbox%lrecp(1,2)**2+nbox%lrecp(1,3)**2)
365 nbox%modr(2)=sqrt(nbox%lrecp(2,1)**2+nbox%lrecp(2,2)**2+nbox%lrecp(2,3)**2)
366 nbox%modr(3)=sqrt(nbox%lrecp(3,1)**2+nbox%lrecp(3,2)**2+nbox%lrecp(3,3)**2)
367
368 nbox%modr(:) = 2.0d0*pi*nbox%modr(:)
369
370 nbox%minr=min(nbox%modr(1),nbox%modr(2))
371 nbox%minr=min(nbox%minr,nbox%modr(3))
372 nbox%maxr=max(nbox%modr(1),nbox%modr(2))
373 nbox%maxr=max(nbox%maxr,nbox%modr(3))
374
375! Creation of the matrix to convert fractional to cartesian coordinates
376
377 z=sqrt(abs(1 - calpha*calpha &
378 - cbeta*cbeta &
379 - cgama*cgama &
380 + 2*calpha*cbeta*cgama))
381 z=z/sgama
382 i = 0
383 if (cfrac > 0) i = cfrac - 1
384
385 nbox%fractocart(1,1)=nbox%modv(1)/(2.0**(i))
386 nbox%fractocart(1,2)=0.0d0
387 nbox%fractocart(1,3)=0.0d0
388 nbox%fractocart(2,1)=nbox%modv(2)*cgama/(2.0**(i))
389 nbox%fractocart(2,2)=nbox%modv(2)*sgama/(2.0**(i))
390 nbox%fractocart(2,3)=0.0d0
391 nbox%fractocart(3,1)=nbox%modv(3)*cbeta/(2.0**(i))
392 nbox%fractocart(3,2)=nbox%modv(3)*((calpha-cbeta*cgama)/sgama)/(2.0**(i))
393 nbox%fractocart(3,3)=nbox%modv(3)*z/(2.0**(i))
394 !write (6, *)
395 !write (6, '("Frac to cart matrix in lattice:")')
396 !write (6, '(f15.10,4x,f15.10,4x,f15.10)') NBOX%fractocart(1,1), NBOX%fractocart(1,2), NBOX%fractocart(1,3)
397 !write (6, '(f15.10,4x,f15.10,4x,f15.10)') NBOX%fractocart(2,1), NBOX%fractocart(2,2), NBOX%fractocart(2,3)
398 !write (6, '(f15.10,4x,f15.10,4x,f15.10)') NBOX%fractocart(3,1), NBOX%fractocart(3,2), NBOX%fractocart(3,3)
399 !write (6, *)
400
401! Creation of the matrix to convert cartesian to fractional coordinates
402
403 nbox%carttofrac(1,1)=1.0d0/nbox%fractocart(1,1)
404 nbox%carttofrac(1,2)=0.0d0
405 nbox%carttofrac(1,3)=0.0d0
406 nbox%carttofrac(2,1)=-cgama/(sgama*(nbox%modv(1)/(2.0**(i))))
407 nbox%carttofrac(2,2)=1.0d0/nbox%fractocart(2,2)
408 nbox%carttofrac(2,3)=0.0d0
409 nbox%carttofrac(3,1)=((nbox%modv(2)/(2.0**(i)))*(nbox%modv(3)/(2.0**(i))))/nbox%VOLUME
410 nbox%carttofrac(3,1)=nbox%carttofrac(3,1) * (calpha*cgama - cbeta)/salpha
411 nbox%carttofrac(3,2)=((nbox%modv(1)/(2.0**(i)))*(nbox%modv(3)/(2.0**(i))))/nbox%VOLUME
412 nbox%carttofrac(3,2)=nbox%carttofrac(3,2) * (cbeta*cgama - calpha)/sgama
413 nbox%carttofrac(3,3)=1.0d0/nbox%fractocart(3,3)
414
415 if (apbc .eq. 1) then
416 pbc=.true.
417 else
418 pbc=.false.
419 nbox%GLASS=.false.
420 nbox%CUBIC=.false.
421 endif
422
423else
424
425 nbox%VOLUME=0.0d0
426 nbox%minr=0.0d0
427 nbox%modv(:)=0.0d0
428 nbox%modr(:)=0.0d0
429 nbox%lvect(:,:)=0.0d0
430 nbox%lrecp(:,:)=0.0d0
431 nbox%fractocart(:,:)=0.0d0
432 nbox%GLASS=.false.
433 nbox%CUBIC=.false.
434 pbc=.false.
435
436endif
437
438real_density=0.0d0
439total_density=0.0d0
440if (nbox%VOLUME.ne.0.0) then
441 do i=1, nsp
442 real_density=real_density+nbspbs(i)*mass(i)
443 enddo
444 total_density = dble(na)/nbox%VOLUME
445 real_density=real_density/avogadro
446 real_density=real_density/nbox%VOLUME
447 real_density=real_density*10.0d0
448endif
449
450! To lattice_info_
451call lattice_info (lid, nbox%VOLUME, real_density, &
452 nbox%lvect, nbox%lrecp, nbox%modv, angles, &
453 nbox%fractocart, nbox%carttofrac)
454
455if (lid .eq. totl-1) then
456 mbox = 0.0d0
457 meanvol = 0.0d0
458 overall_cubic = .true.
459 do i=1, ncells
460 mbox = mbox + the_box(i)%minv
461 meanvol = meanvol + the_box(i)%VOLUME
462 if (overall_cubic .and. the_box(i)%CUBIC) then
463 overall_cubic = .true.
464 else
465 overall_cubic = .false.
466 endif
467 enddo
468 meanvol = meanvol / ncells
469 mbox = mbox / (2.0d0*ncells)
470endif
471
472lattice = 1
473
474001 continue
475
476END FUNCTION
min
#define min(a, b)
Definition global.h:81
max
#define max(a, b)
Definition global.h:80
show_error
void show_error(char *error, int val, GtkWidget *win)
show error message
Definition interface.c:293
lattice
integer(kind=c_int) function lattice(totl, lid, vectors, vmod, angles, lat, cfrac, apbc)
Definition lattice.F90:162
shift_box_center
integer(kind=c_int) function shift_box_center(np, nps, cshift, ref)
Definition lattice.F90:91
f_dot_product
double precision function f_dot_product(a, b)
Definition lattice.F90:137
add_cells
integer(kind=c_int) function add_cells(np, nps, sizec)
Definition lattice.F90:22
f_cross_product
subroutine f_cross_product(a, b, c)
Definition lattice.F90:149
parameters::fullpos
double precision, dimension(:,:,:), allocatable fullpos
Definition parameters.F90:546
parameters::ncells
integer ncells
Definition parameters.F90:157
parameters::total_density
double precision total_density
Definition parameters.F90:408
parameters::avogadro
double precision, parameter avogadro
Definition parameters.F90:397
parameters::mass
double precision, dimension(:), allocatable mass
Definition parameters.F90:436
parameters::ltemp
double precision ltemp
Definition parameters.F90:385
parameters::real_density
double precision real_density
Definition parameters.F90:408
parameters::nbspbs
integer, dimension(:), allocatable nbspbs
Definition parameters.F90:187
parameters::nbox
type(lattice), pointer nbox
Definition parameters.F90:668
parameters::z
double precision z
Definition parameters.F90:395
parameters::err
integer err
Definition parameters.F90:123
parameters::the_box
type(lattice), dimension(:), allocatable, target the_box
Definition parameters.F90:667
parameters::meanvol
double precision meanvol
Definition parameters.F90:407
parameters::mbox
double precision mbox
Definition parameters.F90:401
parameters::overall_cubic
logical overall_cubic
Definition parameters.F90:88
parameters::lot
integer, dimension(:), allocatable lot
Definition parameters.F90:186
parameters::pbc
logical pbc
Definition parameters.F90:67
parameters::nsp
integer nsp
Definition parameters.F90:147
parameters::pi
double precision, parameter pi
Definition parameters.F90:396
send_pos
integer function send_pos(npa, nps, nlot, postab)
Definition prepdata.F90:157