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bw_hamiltonian.f90
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1
11module bw_hamiltonian
12
13 use kinds
14 use constants
15 use shared_data
16 use derived_types
17
18 implicit none
19
20 private
21
22 ! General routines
23 public :: total_energy, pair_energy
24
25 ! FCC routines
26 public :: fcc_energy_1shells, fcc_energy_2shells
27 public :: fcc_energy_3shells, fcc_energy_4shells
28 public :: fcc_energy_5shells, fcc_energy_6shells
29
30 ! BCC routines
31 public :: bcc_energy_1shells, bcc_energy_2shells
32 public :: bcc_energy_3shells, bcc_energy_4shells
33 public :: bcc_energy_5shells, bcc_energy_6shells
34 public :: bcc_energy_7shells, bcc_energy_8shells
35 public :: bcc_energy_9shells, bcc_energy_10shells
36
37 ! Simple cubic routines
38 public :: simple_cubic_energy_1shells
39
40 contains
41
57 function total_energy(setup,config) result(energy)
58
59 integer(array_int), dimension(:,:,:,:), intent(in) :: config
60 real(real64) :: energy
61 class(run_params), intent(in) :: setup
62 integer :: i, j, k, l
63
64 energy=0.0_real64
65
66 do l=1, 2*setup%n_3
67 do k=1, 2*setup%n_2
68 do j=1, 2*setup%n_1
69 do i=1, setup%n_basis
70 if (config(i,j,k,l) .eq. 0_array_int) cycle
71 energy = energy + setup%nbr_energy(config, i, j, k, l)
72 end do
73 end do
74 end do
75 end do
76
77 ! Divide by two to correct double-counting
78 energy = 0.5_real64*energy
79
80 end function total_energy
81
98 function pair_energy(setup, config, idx1, idx2)&
99 result(energy)
100
101 integer(array_int), dimension(:,:,:,:), intent(in) :: config
102 type(run_params), intent(in) :: setup
103 integer, dimension(4), intent(in) :: idx1, idx2
104 real(real64) :: energy
105
106 ! The function nbr_energy will only evaluate the portion of the
107 ! energy coming from the atoms around a site interacting with the
108 ! atom on that site. There is NO factor of 1/2 because there is no
109 ! double-counting in this routine.
110 energy = setup%nbr_energy(config, idx1(1), idx1(2), idx1(3), idx1(4)) &
111 + setup%nbr_energy(config, idx2(1), idx2(2), idx2(3), idx2(4))
112
113 end function pair_energy
114
133 function bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, &
134 config, species) &
135 result(energy)
136
137 integer(array_int), dimension(:,:,:,:), intent(in) :: config
138 real(real64) :: energy
139 class(run_params), intent(in) :: setup
140 integer, intent(in) :: site_b, site_i, site_j, site_k
141 integer(array_int), intent(in) :: species
142 integer(array_int), allocatable, dimension(:) :: nbrs
143 integer :: i, ip1, im1, jp1, jm1, kp1, km1, ib
144
145 energy=0.0_real64
146
147 ! Compute where my neighbours are
148 ip1 = modulo(site_i, 2*setup%n_1) + 1
149 im1 = modulo(site_i-2, 2*setup%n_1) + 1
150 jp1 = modulo(site_j, 2*setup%n_2) + 1
151 jm1 = modulo(site_j-2, 2*setup%n_2) + 1
152 kp1 = modulo(site_k, 2*setup%n_3) + 1
153 km1 = modulo(site_k-2, 2*setup%n_3) + 1
154
155 ! Basis index (always =1 for this lattice implementation,
156 ! but keep here for generality)
157 ib = site_b
158
159 allocate(nbrs(8))
160
161 nbrs(1) = config(ib, ip1, jp1, kp1)
162 nbrs(2) = config(ib, ip1, jp1, km1)
163 nbrs(3) = config(ib, ip1, jm1, kp1)
164 nbrs(4) = config(ib, ip1, jm1, km1)
165 nbrs(5) = config(ib, im1, jp1, kp1)
166 nbrs(6) = config(ib, im1, jp1, km1)
167 nbrs(7) = config(ib, im1, jm1, kp1)
168 nbrs(8) = config(ib, im1, jm1, km1)
169
170 do i=1, 8
171 energy = energy + v_ex(species, nbrs(i), 1)
172 end do
173
174 deallocate(nbrs)
175
176 end function bcc_shell1_energy
177
196 function bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, &
197 config, species) &
198 result(energy)
199
200 integer(array_int), dimension(:,:,:,:), intent(in) :: config
201 real(real64) :: energy
202 class(run_params), intent(in) :: setup
203 integer, intent(in) :: site_b, site_i, site_j, site_k
204 integer(array_int), intent(in) :: species
205 integer(array_int), allocatable, dimension(:) :: nbrs
206 integer :: i, ip2, im2, jp2, jm2, kp2, km2, ib
207
208 energy=0.0_real64
209
210 ! Compute where my neighbours are
211 ip2 = modulo(site_i+1, 2*setup%n_1) + 1
212 im2 = modulo(site_i-3, 2*setup%n_1) + 1
213 jp2 = modulo(site_j+1, 2*setup%n_2) + 1
214 jm2 = modulo(site_j-3, 2*setup%n_2) + 1
215 kp2 = modulo(site_k+1, 2*setup%n_3) + 1
216 km2 = modulo(site_k-3, 2*setup%n_3) + 1
217
218 ! Basis index (always =1 for this lattice implementation,
219 ! but keep here for generality)
220 ib = site_b
221
222 allocate(nbrs(6))
223
224 nbrs(1) = config(ib, ip2, site_j , site_k )
225 nbrs(2) = config(ib, im2, site_j , site_k )
226 nbrs(3) = config(ib, site_i , jm2, site_k )
227 nbrs(4) = config(ib, site_i , jp2, site_k )
228 nbrs(5) = config(ib, site_i , site_j , kp2)
229 nbrs(6) = config(ib, site_i , site_j , km2)
230
231 do i=1, 6
232 energy = energy + v_ex(species, nbrs(i), 2)
233 end do
234
235 deallocate(nbrs)
236
237 end function bcc_shell2_energy
238
257 function bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, &
258 config, species) &
259 result(energy)
260
261 integer(array_int), dimension(:,:,:,:), intent(in) :: config
262 real(real64) :: energy
263 class(run_params), intent(in) :: setup
264 integer, intent(in) :: site_b, site_i, site_j, site_k
265 integer(array_int), intent(in) :: species
266 integer(array_int), allocatable, dimension(:) :: nbrs
267 integer :: i, ip2, im2, jp2, jm2, kp2, km2, ib
268
269 energy=0.0_real64
270
271 ! Compute where my neighbours are
272 ip2 = modulo(site_i+1, 2*setup%n_1) + 1
273 im2 = modulo(site_i-3, 2*setup%n_1) + 1
274 jp2 = modulo(site_j+1, 2*setup%n_2) + 1
275 jm2 = modulo(site_j-3, 2*setup%n_2) + 1
276 kp2 = modulo(site_k+1, 2*setup%n_3) + 1
277 km2 = modulo(site_k-3, 2*setup%n_3) + 1
278
279 ! Basis index (always =1 for this lattice implementation,
280 ! but keep here for generality)
281 ib = site_b
282
283 allocate(nbrs(12))
284
285 nbrs(1) = config(ib,site_i, jm2, km2)
286 nbrs(2) = config(ib, ip2, site_j, km2)
287 nbrs(3) = config(ib, im2, site_j, km2)
288 nbrs(4) = config(ib,site_i, jp2, km2)
289 nbrs(5) = config(ib, ip2, jm2, site_k)
290 nbrs(6) = config(ib, im2, jm2, site_k)
291 nbrs(7) = config(ib, ip2, jp2, site_k)
292 nbrs(8) = config(ib, im2, jp2, site_k)
293 nbrs(9) = config(ib,site_i, jm2, kp2)
294 nbrs(10) = config(ib, ip2, site_j, kp2)
295 nbrs(11) = config(ib, im2, site_j, kp2)
296 nbrs(12) = config(ib,site_i, jp2, kp2)
297
298 do i=1, 12
299 energy = energy + v_ex(species, nbrs(i), 3)
300 end do
301
302 deallocate(nbrs)
303
304 end function bcc_shell3_energy
305
324 function bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, &
325 config, species) &
326 result(energy)
327
328 integer(array_int), dimension(:,:,:,:), intent(in) :: config
329 real(real64) :: energy
330 class(run_params), intent(in) :: setup
331 integer, intent(in) :: site_b, site_i, site_j, site_k
332 integer(array_int), intent(in) :: species
333 integer(array_int), allocatable, dimension(:) :: nbrs
334 integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, &
335 fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
336
337 energy=0.0_real64
338
339 up = modulo(site_i, 2*setup%n_1) + 1
340 dn = modulo(site_i-2, 2*setup%n_1) + 1
341 lt = modulo(site_j, 2*setup%n_2) + 1
342 rt = modulo(site_j-2, 2*setup%n_2) + 1
343 fw = modulo(site_k, 2*setup%n_3) + 1
344 bw = modulo(site_k-2, 2*setup%n_3) + 1
345 up = modulo(site_i, 2*setup%n_1) + 1
346 dn = modulo(site_i-2, 2*setup%n_1) + 1
347 upupup = modulo(site_i+2, 2*setup%n_1) + 1
348 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
349 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
350 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
351 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
352 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
353
354 ! Basis index (always =1 for this lattice implementation,
355 ! but keep here for generality)
356 ib = site_b
357
358 allocate(nbrs(24))
359
360 nbrs(1) = config(ib, up, lt, fwfwfw)
361 nbrs(2) = config(ib, dn, lt, fwfwfw)
362 nbrs(3) = config(ib, up, rt, fwfwfw)
363 nbrs(4) = config(ib, dn, rt, fwfwfw)
364 nbrs(5) = config(ib, up, lt, bwbwbw)
365 nbrs(6) = config(ib, dn, lt, bwbwbw)
366 nbrs(7) = config(ib, up, rt, bwbwbw)
367 nbrs(8) = config(ib, dn, rt, bwbwbw)
368 nbrs(9) = config(ib, up, ltltlt, fw)
369 nbrs(10) = config(ib, dn, ltltlt, fw)
370 nbrs(11) = config(ib, up, ltltlt, bw)
371 nbrs(12) = config(ib, dn, ltltlt, bw)
372 nbrs(13) = config(ib, up, rtrtrt, fw)
373 nbrs(14) = config(ib, dn, rtrtrt, fw)
374 nbrs(15) = config(ib, up, rtrtrt, bw)
375 nbrs(16) = config(ib, dn, rtrtrt, bw)
376 nbrs(17) = config(ib, upupup, lt, fw)
377 nbrs(18) = config(ib, upupup, rt, fw)
378 nbrs(19) = config(ib, upupup, lt, bw)
379 nbrs(20) = config(ib, upupup, rt, bw)
380 nbrs(21) = config(ib, dndndn, lt, fw)
381 nbrs(22) = config(ib, dndndn, rt, fw)
382 nbrs(23) = config(ib, dndndn, lt, bw)
383 nbrs(24) = config(ib, dndndn, rt, bw)
384
385 ! Sum them
386 do i=1, 24
387 energy = energy + v_ex(species, nbrs(i),4)
388 end do
389
390 deallocate(nbrs)
391
392 end function bcc_shell4_energy
393
412 function bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, &
413 config, species) &
414 result(energy)
415
416 integer(array_int), dimension(:,:,:,:), intent(in) :: config
417 real(real64) :: energy
418 class(run_params), intent(in) :: setup
419 integer, intent(in) :: site_b, site_i, site_j, site_k
420 integer(array_int), intent(in) :: species
421 integer(array_int), allocatable, dimension(:) :: nbrs
422 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
423
424 energy=0.0_real64
425
426 upup = modulo(site_i+1, 2*setup%n_1) + 1
427 dndn = modulo(site_i-3, 2*setup%n_1) + 1
428 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
429 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
430 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
431 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
432
433 ! Basis index (always =1 for this lattice implementation,
434 ! but keep here for generality)
435 ib = site_b
436
437 allocate(nbrs(8))
438
439 nbrs(1) = config(ib, upup, ltlt, fwfw)
440 nbrs(2) = config(ib, dndn, ltlt, fwfw)
441 nbrs(3) = config(ib, upup, rtrt, fwfw)
442 nbrs(4) = config(ib, dndn, rtrt, fwfw)
443 nbrs(5) = config(ib, upup, ltlt, bwbw)
444 nbrs(6) = config(ib, dndn, ltlt, bwbw)
445 nbrs(7) = config(ib, upup, rtrt, bwbw)
446 nbrs(8) = config(ib, dndn, rtrt, bwbw)
447
448 ! Sum them
449 do i=1, 8
450 energy = energy + v_ex(species, nbrs(i),5)
451 end do
452
453 deallocate(nbrs)
454
455 end function bcc_shell5_energy
456
475 function bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, &
476 config, species) &
477 result(energy)
478
479 integer(array_int), dimension(:,:,:,:), intent(in) :: config
480 real(real64) :: energy
481 class(run_params), intent(in) :: setup
482 integer, intent(in) :: site_b, site_i, site_j, site_k
483 integer(array_int), intent(in) :: species
484 integer(array_int), allocatable, dimension(:) :: nbrs
485 integer :: i, upupupup, dndndndn, fwfwfwfw, bwbwbwbw, &
486 ltltltlt, rtrtrtrt, ib
487
488 energy=0.0_real64
489
490 upupupup = modulo(site_i+3, 2*setup%n_1) + 1
491 dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
492 ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
493 rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
494 fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
495 bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
496
497 ! Basis index (always =1 for this lattice implementation,
498 ! but keep here for generality)
499 ib = site_b
500
501 allocate(nbrs(6))
502
503 nbrs(1) = config(ib, upupupup, site_j, site_k)
504 nbrs(2) = config(ib, dndndndn, site_j, site_k)
505 nbrs(3) = config(ib, site_i, ltltltlt, site_k)
506 nbrs(4) = config(ib, site_i, rtrtrtrt, site_k)
507 nbrs(5) = config(ib, site_i, site_j, fwfwfwfw)
508 nbrs(6) = config(ib, site_i, site_j, bwbwbwbw)
509
510 ! Sum them
511 do i=1, 6
512 energy = energy + v_ex(species, nbrs(i),6)
513 end do
514
515 deallocate(nbrs)
516
517 end function bcc_shell6_energy
518
537 function bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, &
538 config, species) &
539 result(energy)
540
541 integer(array_int), dimension(:,:,:,:), intent(in) :: config
542 real(real64) :: energy
543 class(run_params), intent(in) :: setup
544 integer, intent(in) :: site_b, site_i, site_j, site_k
545 integer(array_int), intent(in) :: species
546 integer(array_int), allocatable, dimension(:) :: nbrs
547 integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, &
548 fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
549
550 energy=0.0_real64
551
552 up = modulo(site_i, 2*setup%n_1) + 1
553 dn = modulo(site_i-2, 2*setup%n_1) + 1
554 lt = modulo(site_j, 2*setup%n_2) + 1
555 rt = modulo(site_j-2, 2*setup%n_2) + 1
556 fw = modulo(site_k, 2*setup%n_3) + 1
557 bw = modulo(site_k-2, 2*setup%n_3) + 1
558 upupup = modulo(site_i+2, 2*setup%n_1) + 1
559 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
560 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
561 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
562 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
563 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
564
565 ! Basis index (always =1 for this lattice implementation,
566 ! but keep here for generality)
567 ib = site_b
568
569 allocate(nbrs(24))
570
571 nbrs(1) = config(ib, up, ltltlt, fwfwfw)
572 nbrs(2) = config(ib, dn, ltltlt, fwfwfw)
573 nbrs(3) = config(ib, upupup, lt, fwfwfw)
574 nbrs(4) = config(ib, dndndn, lt, fwfwfw)
575 nbrs(5) = config(ib, upupup, rt, fwfwfw)
576 nbrs(6) = config(ib, dndndn, rt, fwfwfw)
577 nbrs(7) = config(ib, up, rtrtrt, fwfwfw)
578 nbrs(8) = config(ib, dn, rtrtrt, fwfwfw)
579 nbrs(9) = config(ib, upupup, ltltlt, fw)
580 nbrs(10) = config(ib, dndndn, ltltlt, fw)
581 nbrs(11) = config(ib, upupup, rtrtrt, fw)
582 nbrs(12) = config(ib, dndndn, rtrtrt, fw)
583 nbrs(13) = config(ib, upupup, ltltlt, bw)
584 nbrs(14) = config(ib, dndndn, ltltlt, bw)
585 nbrs(15) = config(ib, upupup, rtrtrt, bw)
586 nbrs(16) = config(ib, dndndn, rtrtrt, bw)
587 nbrs(17) = config(ib, up, ltltlt, bwbwbw)
588 nbrs(18) = config(ib, dn, ltltlt, bwbwbw)
589 nbrs(19) = config(ib, upupup, lt, bwbwbw)
590 nbrs(20) = config(ib, dndndn, lt, bwbwbw)
591 nbrs(21) = config(ib, upupup, rt, bwbwbw)
592 nbrs(22) = config(ib, dndndn, rt, bwbwbw)
593 nbrs(23) = config(ib, up, rtrtrt, bwbwbw)
594 nbrs(24) = config(ib, dn, rtrtrt, bwbwbw)
595
596 ! Sum them
597 do i=1, 24
598 energy = energy + v_ex(species, nbrs(i),7)
599 end do
600
601 deallocate(nbrs)
602
603 end function bcc_shell7_energy
604
623 function bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, &
624 config, species) &
625 result(energy)
626
627 integer(array_int), dimension(:,:,:,:), intent(in) :: config
628 real(real64) :: energy
629 class(run_params), intent(in) :: setup
630 integer, intent(in) :: site_b, site_i, site_j, site_k
631 integer(array_int), intent(in) :: species
632 integer(array_int), allocatable, dimension(:) :: nbrs
633 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, upupupup, &
634 dndndndn, fwfwfwfw, bwbwbwbw, ltltltlt, rtrtrtrt, ib
635
636 energy=0.0_real64
637
638 upup = modulo(site_i+1, 2*setup%n_1) + 1
639 dndn = modulo(site_i-3, 2*setup%n_1) + 1
640 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
641 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
642 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
643 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
644 upupupup = modulo(site_i+3, 2*setup%n_1) + 1
645 dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
646 ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
647 rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
648 fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
649 bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
650
651 ! Basis index (always =1 for this lattice implementation,
652 ! but keep here for generality)
653 ib = site_b
654
655 allocate(nbrs(24))
656
657 nbrs(1) = config(ib, site_i, ltlt, fwfwfwfw)
658 nbrs(2) = config(ib, upup, site_j, fwfwfwfw)
659 nbrs(3) = config(ib, dndn, site_j, fwfwfwfw)
660 nbrs(4) = config(ib, site_i, rtrt, fwfwfwfw)
661 nbrs(5) = config(ib, site_i, ltltltlt, fwfw)
662 nbrs(6) = config(ib, dndndndn, site_j, fwfw)
663 nbrs(7) = config(ib, upupupup, site_j, fwfw)
664 nbrs(8) = config(ib, site_i, rtrtrtrt, fwfw)
665 nbrs(9) = config(ib, upup, ltltltlt, site_k)
666 nbrs(10) = config(ib, dndn, ltltltlt, site_k)
667 nbrs(11) = config(ib, upupupup, ltlt, site_k)
668 nbrs(12) = config(ib, dndndndn, ltlt, site_k)
669 nbrs(13) = config(ib, upupupup, rtrt, site_k)
670 nbrs(14) = config(ib, dndndndn, rtrt, site_k)
671 nbrs(15) = config(ib, site_i, ltltltlt, site_k)
672 nbrs(16) = config(ib, dndndndn, site_j, site_k)
673 nbrs(17) = config(ib, site_i, ltltltlt, bwbw)
674 nbrs(18) = config(ib, dndndndn, site_j, bwbw)
675 nbrs(19) = config(ib, upupupup, site_j, bwbw)
676 nbrs(20) = config(ib, site_i, rtrtrtrt, bwbw)
677 nbrs(21) = config(ib, site_i, ltlt, bwbwbwbw)
678 nbrs(22) = config(ib, upup, site_j, bwbwbwbw)
679 nbrs(23) = config(ib, dndn, site_j, bwbwbwbw)
680 nbrs(24) = config(ib, site_i, rtrt, bwbwbwbw)
681
682 ! Sum them
683 do i=1, 24
684 energy = energy + v_ex(species, nbrs(i),8)
685 end do
686
687 deallocate(nbrs)
688
689 end function bcc_shell8_energy
690
709 function bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, &
710 config, species) &
711 result(energy)
712
713 integer(array_int), dimension(:,:,:,:), intent(in) :: config
714 real(real64) :: energy
715 class(run_params), intent(in) :: setup
716 integer, intent(in) :: site_b, site_i, site_j, site_k
717 integer(array_int), intent(in) :: species
718 integer(array_int), allocatable, dimension(:) :: nbrs
719 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, upupupup, &
720 dndndndn, fwfwfwfw, bwbwbwbw, ltltltlt, rtrtrtrt, ib
721
722 energy=0.0_real64
723
724 upup = modulo(site_i+1, 2*setup%n_1) + 1
725 dndn = modulo(site_i-3, 2*setup%n_1) + 1
726 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
727 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
728 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
729 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
730 upupupup = modulo(site_i+3, 2*setup%n_1) + 1
731 dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
732 ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
733 rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
734 fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
735 bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
736
737 ! Basis index (always =1 for this lattice implementation,
738 ! but keep here for generality)
739 ib = site_b
740
741 allocate(nbrs(24))
742
743 nbrs(1) = config(ib, upup, ltlt, fwfwfwfw)
744 nbrs(2) = config(ib, dndn, ltlt, fwfwfwfw)
745 nbrs(3) = config(ib, upup, rtrt, fwfwfwfw)
746 nbrs(4) = config(ib, dndn, rtrt, fwfwfwfw)
747 nbrs(5) = config(ib, upup, ltltltlt, fwfw)
748 nbrs(6) = config(ib, dndn, ltltltlt, fwfw)
749 nbrs(7) = config(ib, upupupup, ltlt, fwfw)
750 nbrs(8) = config(ib, dndndndn, ltlt, fwfw)
751 nbrs(9) = config(ib, upupupup, rtrt, fwfw)
752 nbrs(10) = config(ib, dndndndn, rtrt, fwfw)
753 nbrs(11) = config(ib, upup, rtrtrtrt, fwfw)
754 nbrs(12) = config(ib, dndn, rtrtrtrt, fwfw)
755 nbrs(13) = config(ib, upup, ltltltlt, bwbw)
756 nbrs(14) = config(ib, dndn, ltltltlt, bwbw)
757 nbrs(15) = config(ib, upupupup, ltlt, bwbw)
758 nbrs(16) = config(ib, dndndndn, ltlt, bwbw)
759 nbrs(17) = config(ib, upupupup, rtrt, bwbw)
760 nbrs(18) = config(ib, dndndndn, rtrt, bwbw)
761 nbrs(19) = config(ib, upup, rtrtrtrt, bwbw)
762 nbrs(20) = config(ib, dndn, rtrtrtrt, bwbw)
763 nbrs(21) = config(ib, upup, ltlt, bwbwbwbw)
764 nbrs(22) = config(ib, dndn, ltlt, bwbwbwbw)
765 nbrs(23) = config(ib, upup, rtrt, bwbwbwbw)
766 nbrs(24) = config(ib, dndn, rtrt, bwbwbwbw)
767
768 ! Sum them
769 do i=1, 24
770 energy = energy + v_ex(species, nbrs(i),9)
771 end do
772
773 deallocate(nbrs)
774
775 end function bcc_shell9_energy
776
795 function bcc_shell10_energy(setup, site_b, site_i, site_j, site_k, &
796 config, species) &
797 result(energy)
798
799 integer(array_int), dimension(:,:,:,:), intent(in) :: config
800 real(real64) :: energy
801 class(run_params), intent(in) :: setup
802 integer, intent(in) :: site_b, site_i, site_j, site_k
803 integer(array_int), intent(in) :: species
804 integer(array_int), allocatable, dimension(:) :: nbrs
805 integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, fwfwfw, &
806 bwbwbw, ltltlt, rtrtrt, upupupupup, dndndndndn, &
807 fwfwfwfwfw, bwbwbwbwbw, ltltltltlt, rtrtrtrtrt, ib
808
809 energy=0.0_real64
810
811 up = modulo( site_i, 2*setup%n_1) + 1
812 dn = modulo(site_i-2, 2*setup%n_1) + 1
813 lt = modulo( site_j, 2*setup%n_2) + 1
814 rt = modulo(site_j-2, 2*setup%n_2) + 1
815 fw = modulo(site_k, 2*setup%n_3) + 1
816 bw = modulo(site_k-2, 2*setup%n_3) + 1
817 upupup = modulo(site_i+2, 2*setup%n_1) + 1
818 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
819 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
820 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
821 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
822 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
823 upupupupup = modulo(site_i+4, 2*setup%n_1) + 1
824 dndndndndn = modulo(site_i-6, 2*setup%n_1) + 1
825 ltltltltlt = modulo(site_j+4, 2*setup%n_2) + 1
826 rtrtrtrtrt = modulo(site_j-6, 2*setup%n_2) + 1
827 fwfwfwfwfw = modulo(site_k+4, 2*setup%n_3) + 1
828 bwbwbwbwbw = modulo(site_k-6, 2*setup%n_3) + 1
829
830 ! Basis index (always =1 for this lattice implementation,
831 ! but keep here for generality)
832 ib = site_b
833
834 allocate(nbrs(32))
835
836 nbrs(1) = config(ib, up, lt, fwfwfwfwfw)
837 nbrs(2) = config(ib, dn, lt, fwfwfwfwfw)
838 nbrs(3) = config(ib, up, rt, fwfwfwfwfw)
839 nbrs(4) = config(ib, dn, rt, fwfwfwfwfw)
840 nbrs(5) = config(ib, upupup, ltltlt, fwfwfw)
841 nbrs(6) = config(ib, dndndn, ltltlt, fwfwfw)
842 nbrs(7) = config(ib, upupup, rtrtrt, fwfwfw)
843 nbrs(8) = config(ib, dndndn, rtrtrt, fwfwfw)
844 nbrs(9) = config(ib, up, rtrtrtrtrt, fw)
845 nbrs(10) = config(ib, dn, rtrtrtrtrt, fw)
846 nbrs(11) = config(ib, upupupupup, rt, fw)
847 nbrs(12) = config(ib, dndndndndn, rt, fw)
848 nbrs(13) = config(ib, upupupupup, lt, fw)
849 nbrs(14) = config(ib, dndndndndn, lt, fw)
850 nbrs(15) = config(ib, up, rtrtrtrtrt, fw)
851 nbrs(16) = config(ib, dn, rtrtrtrtrt, fw)
852 nbrs(17) = config(ib, up, rtrtrtrtrt, bw)
853 nbrs(18) = config(ib, dn, rtrtrtrtrt, bw)
854 nbrs(19) = config(ib, upupupupup, rt, bw)
855 nbrs(20) = config(ib, dndndndndn, rt, bw)
856 nbrs(21) = config(ib, upupupupup, lt, bw)
857 nbrs(22) = config(ib, dndndndndn, lt, bw)
858 nbrs(23) = config(ib, up, rtrtrtrtrt, bw)
859 nbrs(24) = config(ib, dn, rtrtrtrtrt, bw)
860 nbrs(25) = config(ib, upupup, ltltlt, bwbwbw)
861 nbrs(26) = config(ib, dndndn, ltltlt, bwbwbw)
862 nbrs(27) = config(ib, upupup, rtrtrt, bwbwbw)
863 nbrs(28) = config(ib, dndndn, rtrtrt, bwbwbw)
864 nbrs(29) = config(ib, up, lt, bwbwbwbwbw)
865 nbrs(30) = config(ib, dn, lt, bwbwbwbwbw)
866 nbrs(31) = config(ib, up, rt, bwbwbwbwbw)
867 nbrs(32) = config(ib, dn, rt, bwbwbwbwbw)
868
869 ! Sum them
870 do i=1, 32
871 energy = energy + v_ex(species, nbrs(i),10)
872 end do
873
874 deallocate(nbrs)
875
876 end function bcc_shell10_energy
877
897 function bcc_energy_1shells(setup, config, site_b, site_i, site_j, site_k) &
898 result(energy)
899
900 integer(array_int), dimension(:,:,:,:), intent(in) :: config
901 real(real64) :: energy
902 class(run_params), intent(in) :: setup
903 integer, intent(in) :: site_b, site_i, site_j, site_k
904 integer(array_int) :: species
905
906 species = config(site_b, site_i, site_j, site_k)
907
908 energy= bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
909
910 end function bcc_energy_1shells
911
931 function bcc_energy_2shells(setup, config, site_b, site_i, site_j, site_k) &
932 result(energy)
933
934 integer(array_int), dimension(:,:,:,:), intent(in) :: config
935 real(real64) :: energy
936 class(run_params), intent(in) :: setup
937 integer, intent(in) :: site_b, site_i, site_j, site_k
938 integer(array_int) :: species
939
940 species = config(site_b, site_i, site_j, site_k)
941
942 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
943 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
944
945 end function bcc_energy_2shells
946
966 function bcc_energy_3shells(setup, config, site_b, site_i, site_j, site_k) &
967 result(energy)
968
969 integer(array_int), dimension(:,:,:,:), intent(in) :: config
970 real(real64) :: energy
971 class(run_params), intent(in) :: setup
972 integer, intent(in) :: site_b, site_i, site_j, site_k
973 integer(array_int) :: species
974
975 species = config(site_b, site_i, site_j, site_k)
976
977 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
978 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
979 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
980
981 end function bcc_energy_3shells
982
1002 function bcc_energy_4shells(setup, config, site_b, site_i, site_j, site_k) &
1003 result(energy)
1004
1005 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1006 real(real64) :: energy
1007 class(run_params), intent(in) :: setup
1008 integer, intent(in) :: site_b, site_i, site_j, site_k
1009 integer(array_int) :: species
1010
1011 species = config(site_b, site_i, site_j, site_k)
1012
1013 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1014 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1015 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1016 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
1017
1018 end function bcc_energy_4shells
1019
1039 function bcc_energy_5shells(setup, config, site_b, site_i, site_j, site_k) &
1040 result(energy)
1041
1042 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1043 real(real64) :: energy
1044 class(run_params), intent(in) :: setup
1045 integer, intent(in) :: site_b, site_i, site_j, site_k
1046 integer(array_int) :: species
1047
1048 species = config(site_b, site_i, site_j, site_k)
1049
1050 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1051 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1052 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1053 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1054 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
1055
1056 end function bcc_energy_5shells
1057
1077 function bcc_energy_6shells(setup, config, site_b, site_i, site_j, site_k) &
1078 result(energy)
1079
1080 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1081 real(real64) :: energy
1082 class(run_params), intent(in) :: setup
1083 integer, intent(in) :: site_b, site_i, site_j, site_k
1084 integer(array_int) :: species
1085
1086 species = config(site_b, site_i, site_j, site_k)
1087
1088 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1089 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1090 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1091 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1092 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1093 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
1094
1095 end function bcc_energy_6shells
1096
1116 function bcc_energy_7shells(setup, config, site_b, site_i, site_j, site_k) &
1117 result(energy)
1118
1119 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1120 real(real64) :: energy
1121 class(run_params), intent(in) :: setup
1122 integer, intent(in) :: site_b, site_i, site_j, site_k
1123 integer(array_int) :: species
1124
1125 species = config(site_b, site_i, site_j, site_k)
1126
1127 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1128 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1129 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1130 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1131 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1132 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1133 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species)
1134
1135 end function bcc_energy_7shells
1136
1156 function bcc_energy_8shells(setup, config, site_b, site_i, site_j, site_k) &
1157 result(energy)
1158
1159 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1160 real(real64) :: energy
1161 class(run_params), intent(in) :: setup
1162 integer, intent(in) :: site_b, site_i, site_j, site_k
1163 integer(array_int) :: species
1164
1165 species = config(site_b, site_i, site_j, site_k)
1166
1167 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1168 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1169 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1170 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1171 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1172 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1173 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1174 + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species)
1175
1176 end function bcc_energy_8shells
1177
1197 function bcc_energy_9shells(setup, config, site_b, site_i, site_j, site_k) &
1198 result(energy)
1199
1200 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1201 real(real64) :: energy
1202 class(run_params), intent(in) :: setup
1203 integer, intent(in) :: site_b, site_i, site_j, site_k
1204 integer(array_int) :: species
1205
1206 species = config(site_b, site_i, site_j, site_k)
1207
1208 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1209 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1210 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1211 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1212 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1213 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1214 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1215 + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1216 + bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species)
1217
1218 end function bcc_energy_9shells
1219
1239 function bcc_energy_10shells(setup, config, site_b, site_i, site_j, site_k) &
1240 result(energy)
1241 !integer(array_int), allocatable, dimension(:,:,:,:), intent(in) :: config
1242 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1243 real(real64) :: energy
1244 class(run_params), intent(in) :: setup
1245 integer, intent(in) :: site_b, site_i, site_j, site_k
1246 integer(array_int) :: species
1247
1248 species = config(site_b, site_i, site_j, site_k)
1249
1250 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1251 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1252 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1253 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1254 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1255 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1256 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1257 + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1258 + bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1259 + bcc_shell10_energy(setup, site_b, site_i, site_j, site_k, config, species)
1260
1261 end function bcc_energy_10shells
1262
1281 function fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, &
1282 config, species) &
1283 result(energy)
1284
1285 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1286 real(real64) :: energy
1287 class(run_params), intent(in) :: setup
1288 integer, intent(in) :: site_b, site_i, site_j, site_k
1289 integer(array_int), intent(in) :: species
1290 integer(array_int), allocatable, dimension(:) :: nbrs
1291 integer :: i, up, dn, fw, bw, lt, rt, ib
1292
1293 energy=0.0_real64
1294
1295 ! Compute where my neighbours are
1296 up = modulo(site_i, 2*setup%n_1) + 1
1297 dn = modulo(site_i-2, 2*setup%n_1) + 1
1298 lt = modulo(site_j, 2*setup%n_2) + 1
1299 rt = modulo(site_j-2, 2*setup%n_2) + 1
1300 fw = modulo(site_k, 2*setup%n_3) + 1
1301 bw = modulo(site_k-2, 2*setup%n_3) + 1
1302
1303 ! Basis index (always =1 for this lattice implementation,
1304 ! but keep here for generality)
1305 ib = site_b
1306
1307 allocate(nbrs(12))
1308
1309 nbrs(1) = config(ib, site_i, rt, fw)
1310 nbrs(2) = config(ib, site_i, rt, bw)
1311 nbrs(3) = config(ib, site_i, lt, fw)
1312 nbrs(4) = config(ib, site_i, lt, bw)
1313 nbrs(5) = config(ib, up, rt, site_k)
1314 nbrs(6) = config(ib, up, lt, site_k)
1315 nbrs(7) = config(ib, up, site_j, fw)
1316 nbrs(8) = config(ib, up, site_j, bw)
1317 nbrs(9) = config(ib, dn, rt, site_k)
1318 nbrs(10) = config(ib, dn, lt, site_k)
1319 nbrs(11) = config(ib, dn, site_j, fw)
1320 nbrs(12) = config(ib, dn, site_j, bw)
1321
1322 do i=1, 12
1323 energy = energy + v_ex(species, nbrs(i), 1)
1324 end do
1325
1326 deallocate(nbrs)
1327
1328 end function fcc_shell1_energy
1329
1348 function fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, &
1349 config, species) &
1350 result(energy)
1351
1352 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1353 real(real64) :: energy
1354 class(run_params), intent(in) :: setup
1355 integer, intent(in) :: site_b, site_i, site_j, site_k
1356 integer(array_int), intent(in) :: species
1357 integer(array_int), allocatable, dimension(:) :: nbrs
1358 integer :: i
1359 integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1360
1361 energy=0.0_real64
1362
1363 upup = modulo(site_i+1, 2*setup%n_1) + 1
1364 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1365 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1366 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1367 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1368 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1369
1370 ! Basis index (always =1 for this lattice implementation,
1371 ! but keep here for generality)
1372 ib = site_b
1373
1374 allocate(nbrs(6))
1375
1376 nbrs(1) = config(ib, upup, site_j, site_k)
1377 nbrs(2) = config(ib, dndn, site_j, site_k)
1378 nbrs(3) = config(ib, site_i, ltlt, site_k)
1379 nbrs(4) = config(ib, site_i, rtrt, site_k)
1380 nbrs(5) = config(ib, site_i, site_j, fwfw)
1381 nbrs(6) = config(ib, site_i, site_j, bwbw)
1382
1383 do i=1, 6
1384 energy = energy + v_ex(species, nbrs(i), 2)
1385 end do
1386
1387 deallocate(nbrs)
1388
1389 end function fcc_shell2_energy
1390
1409 function fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, &
1410 config, species) &
1411 result(energy)
1412
1413 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1414 real(real64) :: energy
1415 class(run_params), intent(in) :: setup
1416 integer, intent(in) :: site_b, site_i, site_j, site_k
1417 integer(array_int), intent(in) :: species
1418 integer(array_int), allocatable, dimension(:) :: nbrs
1419 integer :: i, up, dn, fw, bw, lt, rt
1420 integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1421
1422 energy=0.0_real64
1423
1424 up = modulo(site_i, 2*setup%n_1) + 1
1425 dn = modulo(site_i-2, 2*setup%n_1) + 1
1426 lt = modulo(site_j, 2*setup%n_2) + 1
1427 rt = modulo(site_j-2, 2*setup%n_2) + 1
1428 fw = modulo(site_k, 2*setup%n_3) + 1
1429 bw = modulo(site_k-2, 2*setup%n_3) + 1
1430
1431 upup = modulo(site_i+1, 2*setup%n_1) + 1
1432 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1433 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1434 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1435 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1436 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1437
1438 ! Basis index (always =1 for this lattice implementation,
1439 ! but keep here for generality)
1440 ib = site_b
1441
1442 allocate(nbrs(24))
1443
1444 nbrs(1) = config(ib, dndn, lt, fw)
1445 nbrs(2) = config(ib, dndn, lt, bw)
1446 nbrs(3) = config(ib, dndn, rt, fw)
1447 nbrs(4) = config(ib, dndn, rt, bw)
1448 nbrs(5) = config(ib, upup, lt, fw)
1449 nbrs(6) = config(ib, upup, lt, bw)
1450 nbrs(7) = config(ib, upup, rt, fw)
1451 nbrs(8) = config(ib, upup, rt, bw)
1452 nbrs(9) = config(ib, up, ltlt, fw)
1453 nbrs(10) = config(ib, dn, ltlt, fw)
1454 nbrs(11) = config(ib, up, ltlt, bw)
1455 nbrs(12) = config(ib, dn, ltlt, bw)
1456 nbrs(13) = config(ib, up, rtrt, fw)
1457 nbrs(14) = config(ib, dn, rtrt, fw)
1458 nbrs(15) = config(ib, up, rtrt, bw)
1459 nbrs(16) = config(ib, dn, rtrt, bw)
1460 nbrs(17) = config(ib, up, lt, fwfw)
1461 nbrs(18) = config(ib, dn, lt, fwfw)
1462 nbrs(19) = config(ib, up, rt, fwfw)
1463 nbrs(20) = config(ib, dn, rt, fwfw)
1464 nbrs(21) = config(ib, up, lt, bwbw)
1465 nbrs(22) = config(ib, dn, lt, bwbw)
1466 nbrs(23) = config(ib, up, rt, bwbw)
1467 nbrs(24) = config(ib, dn, rt, bwbw)
1468
1469 do i=1, 24
1470 energy = energy + v_ex(species, nbrs(i), 3)
1471 end do
1472
1473 deallocate(nbrs)
1474
1475 end function fcc_shell3_energy
1476
1495 function fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, &
1496 config, species) &
1497 result(energy)
1498
1499 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1500 real(real64) :: energy
1501 class(run_params), intent(in) :: setup
1502 integer, intent(in) :: site_b, site_i, site_j, site_k
1503 integer(array_int), intent(in) :: species
1504 integer(array_int), allocatable, dimension(:) :: nbrs
1505 integer :: i
1506 integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1507
1508 energy=0.0_real64
1509
1510 upup = modulo(site_i+1, 2*setup%n_1) + 1
1511 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1512 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1513 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1514 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1515 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1516
1517 ! Basis index (always =1 for this lattice implementation,
1518 ! but keep here for generality)
1519 ib = site_b
1520
1521 allocate(nbrs(12))
1522
1523 nbrs(1) = config(ib, upup, site_j, bwbw)
1524 nbrs(2) = config(ib, dndn, site_j, bwbw)
1525 nbrs(3) = config(ib, site_i, ltlt, bwbw)
1526 nbrs(4) = config(ib, site_i, rtrt, bwbw)
1527 nbrs(5) = config(ib, upup, ltlt, site_k)
1528 nbrs(6) = config(ib, dndn, ltlt, site_k)
1529 nbrs(7) = config(ib, upup, rtrt, site_k)
1530 nbrs(8) = config(ib, dndn, rtrt, site_k)
1531 nbrs(9) = config(ib, upup, site_j, fwfw)
1532 nbrs(10) = config(ib, dndn, site_j, fwfw)
1533 nbrs(11) = config(ib, site_i, ltlt, fwfw)
1534 nbrs(12) = config(ib, site_i, rtrt, fwfw)
1535
1536 do i=1, 12
1537 energy = energy + v_ex(species, nbrs(i), 4)
1538 end do
1539
1540 deallocate(nbrs)
1541
1542 end function fcc_shell4_energy
1543
1562 function fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, &
1563 config, species) &
1564 result(energy)
1565
1566 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1567 real(real64) :: energy
1568 class(run_params), intent(in) :: setup
1569 integer, intent(in) :: site_b, site_i, site_j, site_k
1570 integer(array_int), intent(in) :: species
1571 integer(array_int), allocatable, dimension(:) :: nbrs
1572 integer :: i, up, dn, fw, bw, lt, rt
1573 integer :: upupup, dndndn, fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
1574
1575 energy=0.0_real64
1576
1577 up = modulo(site_i, 2*setup%n_1) + 1
1578 dn = modulo(site_i-2, 2*setup%n_1) + 1
1579 lt = modulo(site_j, 2*setup%n_2) + 1
1580 rt = modulo(site_j-2, 2*setup%n_2) + 1
1581 fw = modulo(site_k, 2*setup%n_3) + 1
1582 bw = modulo(site_k-2, 2*setup%n_3) + 1
1583
1584 upupup = modulo(site_i+2, 2*setup%n_1) + 1
1585 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
1586 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
1587 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
1588 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
1589 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
1590
1591 ! Basis index (always =1 for this lattice implementation,
1592 ! but keep here for generality)
1593 ib = site_b
1594
1595 allocate(nbrs(24))
1596
1597 nbrs(1) = config(ib, up, site_j, bwbwbw)
1598 nbrs(2) = config(ib, dn, site_j, bwbwbw)
1599 nbrs(3) = config(ib, site_i, rt, bwbwbw)
1600 nbrs(4) = config(ib, site_i, lt, bwbwbw)
1601 nbrs(5) = config(ib, site_i, ltltlt, bw)
1602 nbrs(6) = config(ib, upupup, site_j, bw)
1603 nbrs(7) = config(ib, dndndn, site_j, bw)
1604 nbrs(8) = config(ib, site_i, rtrtrt, bw)
1605 nbrs(9) = config(ib, up, ltltlt, site_k)
1606 nbrs(10) = config(ib, dn, ltltlt, site_k)
1607 nbrs(11) = config(ib, upupup, lt, site_k)
1608 nbrs(12) = config(ib, dndndn, lt, site_k)
1609 nbrs(13) = config(ib, upupup, rt, site_k)
1610 nbrs(14) = config(ib, dndndn, rt, site_k)
1611 nbrs(15) = config(ib, up, rtrtrt, site_k)
1612 nbrs(16) = config(ib, dn, rtrtrt, site_k)
1613 nbrs(17) = config(ib, site_i, ltltlt, fw)
1614 nbrs(18) = config(ib, upupup, site_j, fw)
1615 nbrs(19) = config(ib, dndndn, site_j, fw)
1616 nbrs(20) = config(ib, site_k, rtrtrt, fw)
1617 nbrs(21) = config(ib, up, site_j, fwfwfw)
1618 nbrs(22) = config(ib, dn, site_j, fwfwfw)
1619 nbrs(23) = config(ib, site_i, rt, fwfwfw)
1620 nbrs(24) = config(ib, site_i, lt, fwfwfw)
1621
1622 do i=1, 24
1623 energy = energy + v_ex(species, nbrs(i), 5)
1624 end do
1625
1626 deallocate(nbrs)
1627
1628 end function fcc_shell5_energy
1629
1648 function fcc_shell6_energy(setup, site_b, site_i, site_j, site_k, &
1649 config, species) &
1650 result(energy)
1651
1652 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1653 real(real64) :: energy
1654 class(run_params), intent(in) :: setup
1655 integer, intent(in) :: site_b, site_i, site_j, site_k
1656 integer(array_int), intent(in) :: species
1657 integer(array_int), allocatable, dimension(:) :: nbrs
1658 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1659
1660 energy=0.0_real64
1661
1662 upup = modulo(site_i+1, 2*setup%n_1) + 1
1663 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1664 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1665 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1666 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1667 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1668
1669 ! Basis index (always =1 for this lattice implementation,
1670 ! but keep here for generality)
1671 ib = site_b
1672
1673 allocate(nbrs(8))
1674
1675 nbrs(1) = config(ib, upup, ltlt, bwbw)
1676 nbrs(2) = config(ib, dndn, ltlt, bwbw)
1677 nbrs(3) = config(ib, upup, rtrt, bwbw)
1678 nbrs(4) = config(ib, dndn, rtrt, bwbw)
1679 nbrs(5) = config(ib, upup, ltlt, fwfw)
1680 nbrs(6) = config(ib, dndn, ltlt, fwfw)
1681 nbrs(7) = config(ib, upup, rtrt, fwfw)
1682 nbrs(8) = config(ib, dndn, rtrt, fwfw)
1683
1684 do i=1, 8
1685 energy = energy + v_ex(species, nbrs(i), 6)
1686 end do
1687
1688 deallocate(nbrs)
1689
1690 end function fcc_shell6_energy
1691
1711 function fcc_energy_1shells(setup, config, site_b, site_i, site_j, site_k) &
1712 result(energy)
1713
1714 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1715 real(real64) :: energy
1716 class(run_params), intent(in) :: setup
1717 integer, intent(in) :: site_b, site_i, site_j, site_k
1718 integer(array_int) :: species
1719
1720 species = config(site_b, site_i, site_j, site_k)
1721
1722 energy= fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
1723
1724 end function fcc_energy_1shells
1725
1745 function fcc_energy_2shells(setup, config, site_b, site_i, site_j, site_k) &
1746 result(energy)
1747
1748 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1749 real(real64) :: energy
1750 class(run_params), intent(in) :: setup
1751 integer, intent(in) :: site_b, site_i, site_j, site_k
1752 integer(array_int) :: species
1753
1754 species = config(site_b, site_i, site_j, site_k)
1755
1756 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1757 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
1758
1759 end function fcc_energy_2shells
1760
1780 function fcc_energy_3shells(setup, config, site_b, site_i, site_j, site_k) &
1781 result(energy)
1782
1783 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1784 real(real64) :: energy
1785 class(run_params), intent(in) :: setup
1786 integer, intent(in) :: site_b, site_i, site_j, site_k
1787 integer(array_int) :: species
1788
1789 species = config(site_b, site_i, site_j, site_k)
1790
1791 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1792 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1793 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
1794
1795 end function fcc_energy_3shells
1796
1816 function fcc_energy_4shells(setup, config, site_b, site_i, site_j, site_k) &
1817 result(energy)
1818
1819 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1820 real(real64) :: energy
1821 class(run_params), intent(in) :: setup
1822 integer, intent(in) :: site_b, site_i, site_j, site_k
1823 integer(array_int) :: species
1824
1825 species = config(site_b, site_i, site_j, site_k)
1826
1827 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1828 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1829 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1830 + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
1831
1832 end function fcc_energy_4shells
1833
1853 function fcc_energy_5shells(setup, config, site_b, site_i, site_j, site_k) &
1854 result(energy)
1855
1856 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1857 real(real64) :: energy
1858 class(run_params), intent(in) :: setup
1859 integer, intent(in) :: site_b, site_i, site_j, site_k
1860 integer(array_int) :: species
1861
1862 species = config(site_b, site_i, site_j, site_k)
1863
1864 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1865 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1866 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1867 + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1868 + fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
1869
1870 end function fcc_energy_5shells
1871
1891 function fcc_energy_6shells(setup, config, site_b, site_i, site_j, site_k) &
1892 result(energy)
1893
1894 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1895 real(real64) :: energy
1896 class(run_params), intent(in) :: setup
1897 integer, intent(in) :: site_b, site_i, site_j, site_k
1898 integer(array_int) :: species
1899
1900 species = config(site_b, site_i, site_j, site_k)
1901
1902 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1903 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1904 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1905 + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1906 + fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1907 + fcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
1908
1909 end function fcc_energy_6shells
1910
1929 function simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1930 result(energy)
1931
1932 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1933 real(real64) :: energy
1934 class(run_params), intent(in) :: setup
1935 integer, intent(in) :: site_b, site_i, site_j, site_k
1936 integer(array_int) :: species
1937 integer(array_int), allocatable, dimension(:) :: nbrs
1938 integer :: i, up, dn, fw, bw, lt, rt, ib
1939
1940 energy=0.0_real64
1941
1942 ! Compute where my neighbours are
1943 up = modulo( site_i, setup%n_1) + 1
1944 dn = modulo(site_i-2, setup%n_1) + 1
1945 lt = modulo( site_j, setup%n_2) + 1
1946 rt = modulo(site_j-2, setup%n_2) + 1
1947 fw = modulo( site_k, setup%n_3) + 1
1948 bw = modulo(site_k-2, setup%n_3) + 1
1949
1950 ! Basis index (always =1 for this lattice implementation,
1951 ! but keep here for generality)
1952 ib = site_b
1953
1954 allocate(nbrs(6))
1955
1956 ! Compute the energies of neighbours
1957 nbrs(1) = config(ib, up, site_j, site_k)
1958 nbrs(2) = config(ib, dn, site_j, site_k)
1959 nbrs(3) = config(ib,site_i, lt, site_k)
1960 nbrs(4) = config(ib,site_i, rt, site_k)
1961 nbrs(5) = config(ib,site_i, site_j, fw)
1962 nbrs(6) = config(ib,site_i, site_j, bw)
1963
1964 ! Sum them
1965 do i=1, 6
1966 energy = energy + v_ex(species, nbrs(i),1)
1967 end do
1968
1969 deallocate(nbrs)
1970
1971 end function simple_cubic_1shell_energy
1972
1992 function simple_cubic_energy_1shells(setup, config, site_b, site_i, site_j, site_k) &
1993 result(energy)
1994
1995 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1996 real(real64) :: energy
1997 class(run_params), intent(in) :: setup
1998 integer, intent(in) :: site_b, site_i, site_j, site_k
1999 integer(array_int) :: species
2000
2001 species = config(site_b, site_i, site_j, site_k)
2002
2003 energy = simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species)
2004
2005 end function simple_cubic_energy_1shells
2006
2007end module bw_hamiltonian
bw_hamiltonian
Definition bw_hamiltonian.f90:11
bw_hamiltonian::simple_cubic_1shell_energy
real(real64) function simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 1s...
Definition bw_hamiltonian.f90:1931
bw_hamiltonian::bcc_energy_7shells
real(real64) function, public bcc_energy_7shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1118
bw_hamiltonian::bcc_energy_6shells
real(real64) function, public bcc_energy_6shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1079
bw_hamiltonian::fcc_energy_5shells
real(real64) function, public fcc_energy_5shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1855
bw_hamiltonian::bcc_energy_5shells
real(real64) function, public bcc_energy_5shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1041
bw_hamiltonian::bcc_energy_8shells
real(real64) function, public bcc_energy_8shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1158
bw_hamiltonian::bcc_shell7_energy
real(real64) function bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 7t...
Definition bw_hamiltonian.f90:540
bw_hamiltonian::bcc_energy_2shells
real(real64) function, public bcc_energy_2shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:933
bw_hamiltonian::fcc_energy_4shells
real(real64) function, public fcc_energy_4shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1818
bw_hamiltonian::fcc_energy_1shells
real(real64) function, public fcc_energy_1shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1713
bw_hamiltonian::bcc_shell9_energy
real(real64) function bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 9t...
Definition bw_hamiltonian.f90:712
bw_hamiltonian::fcc_shell4_energy
real(real64) function fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 4t...
Definition bw_hamiltonian.f90:1498
bw_hamiltonian::bcc_energy_9shells
real(real64) function, public bcc_energy_9shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1199
bw_hamiltonian::simple_cubic_energy_1shells
real(real64) function, public simple_cubic_energy_1shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1994
bw_hamiltonian::fcc_energy_2shells
real(real64) function, public fcc_energy_2shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1747
bw_hamiltonian::fcc_shell5_energy
real(real64) function fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 5t...
Definition bw_hamiltonian.f90:1565
bw_hamiltonian::bcc_shell2_energy
real(real64) function bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 2n...
Definition bw_hamiltonian.f90:199
bw_hamiltonian::fcc_shell3_energy
real(real64) function fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 3r...
Definition bw_hamiltonian.f90:1412
bw_hamiltonian::pair_energy
real(real64) function, public pair_energy(setup, config, idx1, idx2)
Function to compute the contribution to the simulation energy of a simulation from a selected pair of...
Definition bw_hamiltonian.f90:100
bw_hamiltonian::bcc_energy_1shells
real(real64) function, public bcc_energy_1shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:899
bw_hamiltonian::bcc_energy_10shells
real(real64) function, public bcc_energy_10shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1241
bw_hamiltonian::bcc_shell8_energy
real(real64) function bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 8t...
Definition bw_hamiltonian.f90:626
bw_hamiltonian::bcc_energy_4shells
real(real64) function, public bcc_energy_4shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1004
bw_hamiltonian::bcc_shell3_energy
real(real64) function bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 3r...
Definition bw_hamiltonian.f90:260
bw_hamiltonian::fcc_shell1_energy
real(real64) function fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 1s...
Definition bw_hamiltonian.f90:1284
bw_hamiltonian::fcc_shell2_energy
real(real64) function fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 2n...
Definition bw_hamiltonian.f90:1351
bw_hamiltonian::bcc_shell6_energy
real(real64) function bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 6t...
Definition bw_hamiltonian.f90:478
bw_hamiltonian::bcc_shell4_energy
real(real64) function bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 4t...
Definition bw_hamiltonian.f90:327
bw_hamiltonian::total_energy
real(real64) function, public total_energy(setup, config)
Function to compute the total energy of a simulation configuration.
Definition bw_hamiltonian.f90:58
bw_hamiltonian::bcc_shell5_energy
real(real64) function bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 5t...
Definition bw_hamiltonian.f90:415
bw_hamiltonian::bcc_energy_3shells
real(real64) function, public bcc_energy_3shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:968
bw_hamiltonian::fcc_shell6_energy
real(real64) function fcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 6t...
Definition bw_hamiltonian.f90:1651
bw_hamiltonian::bcc_shell10_energy
real(real64) function bcc_shell10_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 10...
Definition bw_hamiltonian.f90:798
bw_hamiltonian::fcc_energy_6shells
real(real64) function, public fcc_energy_6shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1893
bw_hamiltonian::fcc_energy_3shells
real(real64) function, public fcc_energy_3shells(setup, config, site_b, site_i, site_j, site_k)
Function to compute the contribution to the simulation energy made by an atom interacting with atoms ...
Definition bw_hamiltonian.f90:1782
bw_hamiltonian::bcc_shell1_energy
real(real64) function bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
Function to compute the contribution to the simulation energy made by an atom interacting with its 1s...
Definition bw_hamiltonian.f90:136
derived_types
Definition derived_types.f90:12
kinds::real64
integer, parameter real64
Longer "double" (64 bit, approx -1.8e308 to 1.8e308 and covering values down to about 2e-308 magnitud...
Definition kinds.f90:59
shared_data
Definition shared_data.f90:9
shared_data::v_ex
real(real64), dimension(:,:,:), allocatable v_ex
Definition shared_data.f90:37
shared_data::config
integer(array_int), dimension(:,:,:,:), allocatable config
Definition shared_data.f90:30
derived_types::run_params
Derived type for parameters specifying general simulation parameters which are common to all sampling...
Definition derived_types.f90:56
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