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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 public :: simple_cubic_energy_2shells
40
41 contains
42
58 function total_energy(setup,config) result(energy)
59
60 integer(array_int), dimension(:,:,:,:), intent(in) :: config
61 real(real64) :: energy
62 class(run_params), intent(in) :: setup
63 integer :: i, j, k, l
64
65 energy=0.0_real64
66
67 do l=1, 2*setup%n_3
68 do k=1, 2*setup%n_2
69 do j=1, 2*setup%n_1
70 do i=1, setup%n_basis
71 if (config(i,j,k,l) .eq. 0_array_int) cycle
72 energy = energy + setup%nbr_energy(config, i, j, k, l)
73 end do
74 end do
75 end do
76 end do
77
78 ! Divide by two to correct double-counting
79 energy = 0.5_real64*energy
80
81 end function total_energy
82
99 function pair_energy(setup, config, idx1, idx2)&
100 result(energy)
101
102 integer(array_int), dimension(:,:,:,:), intent(in) :: config
103 type(run_params), intent(in) :: setup
104 integer, dimension(4), intent(in) :: idx1, idx2
105 real(real64) :: energy
106
107 ! The function nbr_energy will only evaluate the portion of the
108 ! energy coming from the atoms around a site interacting with the
109 ! atom on that site. There is NO factor of 1/2 because there is no
110 ! double-counting in this routine.
111 energy = setup%nbr_energy(config, idx1(1), idx1(2), idx1(3), idx1(4)) &
112 + setup%nbr_energy(config, idx2(1), idx2(2), idx2(3), idx2(4))
113
114 end function pair_energy
115
134 function bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, &
135 config, species) &
136 result(energy)
137
138 integer(array_int), dimension(:,:,:,:), intent(in) :: config
139 real(real64) :: energy
140 class(run_params), intent(in) :: setup
141 integer, intent(in) :: site_b, site_i, site_j, site_k
142 integer(array_int), intent(in) :: species
143 integer(array_int), allocatable, dimension(:) :: nbrs
144 integer :: i, ip1, im1, jp1, jm1, kp1, km1, ib
145
146 energy=0.0_real64
147
148 ! Compute where my neighbours are
149 ip1 = modulo(site_i, 2*setup%n_1) + 1
150 im1 = modulo(site_i-2, 2*setup%n_1) + 1
151 jp1 = modulo(site_j, 2*setup%n_2) + 1
152 jm1 = modulo(site_j-2, 2*setup%n_2) + 1
153 kp1 = modulo(site_k, 2*setup%n_3) + 1
154 km1 = modulo(site_k-2, 2*setup%n_3) + 1
155
156 ! Basis index (always =1 for this lattice implementation,
157 ! but keep here for generality)
158 ib = site_b
159
160 allocate(nbrs(8))
161
162 nbrs(1) = config(ib, ip1, jp1, kp1)
163 nbrs(2) = config(ib, ip1, jp1, km1)
164 nbrs(3) = config(ib, ip1, jm1, kp1)
165 nbrs(4) = config(ib, ip1, jm1, km1)
166 nbrs(5) = config(ib, im1, jp1, kp1)
167 nbrs(6) = config(ib, im1, jp1, km1)
168 nbrs(7) = config(ib, im1, jm1, kp1)
169 nbrs(8) = config(ib, im1, jm1, km1)
170
171 do i=1, 8
172 energy = energy + v_ex(species, nbrs(i), 1)
173 end do
174
175 deallocate(nbrs)
176
177 end function bcc_shell1_energy
178
197 function bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, &
198 config, species) &
199 result(energy)
200
201 integer(array_int), dimension(:,:,:,:), intent(in) :: config
202 real(real64) :: energy
203 class(run_params), intent(in) :: setup
204 integer, intent(in) :: site_b, site_i, site_j, site_k
205 integer(array_int), intent(in) :: species
206 integer(array_int), allocatable, dimension(:) :: nbrs
207 integer :: i, ip2, im2, jp2, jm2, kp2, km2, ib
208
209 energy=0.0_real64
210
211 ! Compute where my neighbours are
212 ip2 = modulo(site_i+1, 2*setup%n_1) + 1
213 im2 = modulo(site_i-3, 2*setup%n_1) + 1
214 jp2 = modulo(site_j+1, 2*setup%n_2) + 1
215 jm2 = modulo(site_j-3, 2*setup%n_2) + 1
216 kp2 = modulo(site_k+1, 2*setup%n_3) + 1
217 km2 = modulo(site_k-3, 2*setup%n_3) + 1
218
219 ! Basis index (always =1 for this lattice implementation,
220 ! but keep here for generality)
221 ib = site_b
222
223 allocate(nbrs(6))
224
225 nbrs(1) = config(ib, ip2, site_j , site_k )
226 nbrs(2) = config(ib, im2, site_j , site_k )
227 nbrs(3) = config(ib, site_i , jm2, site_k )
228 nbrs(4) = config(ib, site_i , jp2, site_k )
229 nbrs(5) = config(ib, site_i , site_j , kp2)
230 nbrs(6) = config(ib, site_i , site_j , km2)
231
232 do i=1, 6
233 energy = energy + v_ex(species, nbrs(i), 2)
234 end do
235
236 deallocate(nbrs)
237
238 end function bcc_shell2_energy
239
258 function bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, &
259 config, species) &
260 result(energy)
261
262 integer(array_int), dimension(:,:,:,:), intent(in) :: config
263 real(real64) :: energy
264 class(run_params), intent(in) :: setup
265 integer, intent(in) :: site_b, site_i, site_j, site_k
266 integer(array_int), intent(in) :: species
267 integer(array_int), allocatable, dimension(:) :: nbrs
268 integer :: i, ip2, im2, jp2, jm2, kp2, km2, ib
269
270 energy=0.0_real64
271
272 ! Compute where my neighbours are
273 ip2 = modulo(site_i+1, 2*setup%n_1) + 1
274 im2 = modulo(site_i-3, 2*setup%n_1) + 1
275 jp2 = modulo(site_j+1, 2*setup%n_2) + 1
276 jm2 = modulo(site_j-3, 2*setup%n_2) + 1
277 kp2 = modulo(site_k+1, 2*setup%n_3) + 1
278 km2 = modulo(site_k-3, 2*setup%n_3) + 1
279
280 ! Basis index (always =1 for this lattice implementation,
281 ! but keep here for generality)
282 ib = site_b
283
284 allocate(nbrs(12))
285
286 nbrs(1) = config(ib,site_i, jm2, km2)
287 nbrs(2) = config(ib, ip2, site_j, km2)
288 nbrs(3) = config(ib, im2, site_j, km2)
289 nbrs(4) = config(ib,site_i, jp2, km2)
290 nbrs(5) = config(ib, ip2, jm2, site_k)
291 nbrs(6) = config(ib, im2, jm2, site_k)
292 nbrs(7) = config(ib, ip2, jp2, site_k)
293 nbrs(8) = config(ib, im2, jp2, site_k)
294 nbrs(9) = config(ib,site_i, jm2, kp2)
295 nbrs(10) = config(ib, ip2, site_j, kp2)
296 nbrs(11) = config(ib, im2, site_j, kp2)
297 nbrs(12) = config(ib,site_i, jp2, kp2)
298
299 do i=1, 12
300 energy = energy + v_ex(species, nbrs(i), 3)
301 end do
302
303 deallocate(nbrs)
304
305 end function bcc_shell3_energy
306
325 function bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, &
326 config, species) &
327 result(energy)
328
329 integer(array_int), dimension(:,:,:,:), intent(in) :: config
330 real(real64) :: energy
331 class(run_params), intent(in) :: setup
332 integer, intent(in) :: site_b, site_i, site_j, site_k
333 integer(array_int), intent(in) :: species
334 integer(array_int), allocatable, dimension(:) :: nbrs
335 integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, &
336 fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
337
338 energy=0.0_real64
339
340 up = modulo(site_i, 2*setup%n_1) + 1
341 dn = modulo(site_i-2, 2*setup%n_1) + 1
342 lt = modulo(site_j, 2*setup%n_2) + 1
343 rt = modulo(site_j-2, 2*setup%n_2) + 1
344 fw = modulo(site_k, 2*setup%n_3) + 1
345 bw = modulo(site_k-2, 2*setup%n_3) + 1
346 up = modulo(site_i, 2*setup%n_1) + 1
347 dn = modulo(site_i-2, 2*setup%n_1) + 1
348 upupup = modulo(site_i+2, 2*setup%n_1) + 1
349 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
350 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
351 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
352 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
353 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
354
355 ! Basis index (always =1 for this lattice implementation,
356 ! but keep here for generality)
357 ib = site_b
358
359 allocate(nbrs(24))
360
361 nbrs(1) = config(ib, up, lt, fwfwfw)
362 nbrs(2) = config(ib, dn, lt, fwfwfw)
363 nbrs(3) = config(ib, up, rt, fwfwfw)
364 nbrs(4) = config(ib, dn, rt, fwfwfw)
365 nbrs(5) = config(ib, up, lt, bwbwbw)
366 nbrs(6) = config(ib, dn, lt, bwbwbw)
367 nbrs(7) = config(ib, up, rt, bwbwbw)
368 nbrs(8) = config(ib, dn, rt, bwbwbw)
369 nbrs(9) = config(ib, up, ltltlt, fw)
370 nbrs(10) = config(ib, dn, ltltlt, fw)
371 nbrs(11) = config(ib, up, ltltlt, bw)
372 nbrs(12) = config(ib, dn, ltltlt, bw)
373 nbrs(13) = config(ib, up, rtrtrt, fw)
374 nbrs(14) = config(ib, dn, rtrtrt, fw)
375 nbrs(15) = config(ib, up, rtrtrt, bw)
376 nbrs(16) = config(ib, dn, rtrtrt, bw)
377 nbrs(17) = config(ib, upupup, lt, fw)
378 nbrs(18) = config(ib, upupup, rt, fw)
379 nbrs(19) = config(ib, upupup, lt, bw)
380 nbrs(20) = config(ib, upupup, rt, bw)
381 nbrs(21) = config(ib, dndndn, lt, fw)
382 nbrs(22) = config(ib, dndndn, rt, fw)
383 nbrs(23) = config(ib, dndndn, lt, bw)
384 nbrs(24) = config(ib, dndndn, rt, bw)
385
386 ! Sum them
387 do i=1, 24
388 energy = energy + v_ex(species, nbrs(i),4)
389 end do
390
391 deallocate(nbrs)
392
393 end function bcc_shell4_energy
394
413 function bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, &
414 config, species) &
415 result(energy)
416
417 integer(array_int), dimension(:,:,:,:), intent(in) :: config
418 real(real64) :: energy
419 class(run_params), intent(in) :: setup
420 integer, intent(in) :: site_b, site_i, site_j, site_k
421 integer(array_int), intent(in) :: species
422 integer(array_int), allocatable, dimension(:) :: nbrs
423 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
424
425 energy=0.0_real64
426
427 upup = modulo(site_i+1, 2*setup%n_1) + 1
428 dndn = modulo(site_i-3, 2*setup%n_1) + 1
429 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
430 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
431 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
432 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
433
434 ! Basis index (always =1 for this lattice implementation,
435 ! but keep here for generality)
436 ib = site_b
437
438 allocate(nbrs(8))
439
440 nbrs(1) = config(ib, upup, ltlt, fwfw)
441 nbrs(2) = config(ib, dndn, ltlt, fwfw)
442 nbrs(3) = config(ib, upup, rtrt, fwfw)
443 nbrs(4) = config(ib, dndn, rtrt, fwfw)
444 nbrs(5) = config(ib, upup, ltlt, bwbw)
445 nbrs(6) = config(ib, dndn, ltlt, bwbw)
446 nbrs(7) = config(ib, upup, rtrt, bwbw)
447 nbrs(8) = config(ib, dndn, rtrt, bwbw)
448
449 ! Sum them
450 do i=1, 8
451 energy = energy + v_ex(species, nbrs(i),5)
452 end do
453
454 deallocate(nbrs)
455
456 end function bcc_shell5_energy
457
476 function bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, &
477 config, species) &
478 result(energy)
479
480 integer(array_int), dimension(:,:,:,:), intent(in) :: config
481 real(real64) :: energy
482 class(run_params), intent(in) :: setup
483 integer, intent(in) :: site_b, site_i, site_j, site_k
484 integer(array_int), intent(in) :: species
485 integer(array_int), allocatable, dimension(:) :: nbrs
486 integer :: i, upupupup, dndndndn, fwfwfwfw, bwbwbwbw, &
487 ltltltlt, rtrtrtrt, ib
488
489 energy=0.0_real64
490
491 upupupup = modulo(site_i+3, 2*setup%n_1) + 1
492 dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
493 ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
494 rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
495 fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
496 bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
497
498 ! Basis index (always =1 for this lattice implementation,
499 ! but keep here for generality)
500 ib = site_b
501
502 allocate(nbrs(6))
503
504 nbrs(1) = config(ib, upupupup, site_j, site_k)
505 nbrs(2) = config(ib, dndndndn, site_j, site_k)
506 nbrs(3) = config(ib, site_i, ltltltlt, site_k)
507 nbrs(4) = config(ib, site_i, rtrtrtrt, site_k)
508 nbrs(5) = config(ib, site_i, site_j, fwfwfwfw)
509 nbrs(6) = config(ib, site_i, site_j, bwbwbwbw)
510
511 ! Sum them
512 do i=1, 6
513 energy = energy + v_ex(species, nbrs(i),6)
514 end do
515
516 deallocate(nbrs)
517
518 end function bcc_shell6_energy
519
538 function bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, &
539 config, species) &
540 result(energy)
541
542 integer(array_int), dimension(:,:,:,:), intent(in) :: config
543 real(real64) :: energy
544 class(run_params), intent(in) :: setup
545 integer, intent(in) :: site_b, site_i, site_j, site_k
546 integer(array_int), intent(in) :: species
547 integer(array_int), allocatable, dimension(:) :: nbrs
548 integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, &
549 fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
550
551 energy=0.0_real64
552
553 up = modulo(site_i, 2*setup%n_1) + 1
554 dn = modulo(site_i-2, 2*setup%n_1) + 1
555 lt = modulo(site_j, 2*setup%n_2) + 1
556 rt = modulo(site_j-2, 2*setup%n_2) + 1
557 fw = modulo(site_k, 2*setup%n_3) + 1
558 bw = modulo(site_k-2, 2*setup%n_3) + 1
559 upupup = modulo(site_i+2, 2*setup%n_1) + 1
560 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
561 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
562 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
563 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
564 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
565
566 ! Basis index (always =1 for this lattice implementation,
567 ! but keep here for generality)
568 ib = site_b
569
570 allocate(nbrs(24))
571
572 nbrs(1) = config(ib, up, ltltlt, fwfwfw)
573 nbrs(2) = config(ib, dn, ltltlt, fwfwfw)
574 nbrs(3) = config(ib, upupup, lt, fwfwfw)
575 nbrs(4) = config(ib, dndndn, lt, fwfwfw)
576 nbrs(5) = config(ib, upupup, rt, fwfwfw)
577 nbrs(6) = config(ib, dndndn, rt, fwfwfw)
578 nbrs(7) = config(ib, up, rtrtrt, fwfwfw)
579 nbrs(8) = config(ib, dn, rtrtrt, fwfwfw)
580 nbrs(9) = config(ib, upupup, ltltlt, fw)
581 nbrs(10) = config(ib, dndndn, ltltlt, fw)
582 nbrs(11) = config(ib, upupup, rtrtrt, fw)
583 nbrs(12) = config(ib, dndndn, rtrtrt, fw)
584 nbrs(13) = config(ib, upupup, ltltlt, bw)
585 nbrs(14) = config(ib, dndndn, ltltlt, bw)
586 nbrs(15) = config(ib, upupup, rtrtrt, bw)
587 nbrs(16) = config(ib, dndndn, rtrtrt, bw)
588 nbrs(17) = config(ib, up, ltltlt, bwbwbw)
589 nbrs(18) = config(ib, dn, ltltlt, bwbwbw)
590 nbrs(19) = config(ib, upupup, lt, bwbwbw)
591 nbrs(20) = config(ib, dndndn, lt, bwbwbw)
592 nbrs(21) = config(ib, upupup, rt, bwbwbw)
593 nbrs(22) = config(ib, dndndn, rt, bwbwbw)
594 nbrs(23) = config(ib, up, rtrtrt, bwbwbw)
595 nbrs(24) = config(ib, dn, rtrtrt, bwbwbw)
596
597 ! Sum them
598 do i=1, 24
599 energy = energy + v_ex(species, nbrs(i),7)
600 end do
601
602 deallocate(nbrs)
603
604 end function bcc_shell7_energy
605
624 function bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, &
625 config, species) &
626 result(energy)
627
628 integer(array_int), dimension(:,:,:,:), intent(in) :: config
629 real(real64) :: energy
630 class(run_params), intent(in) :: setup
631 integer, intent(in) :: site_b, site_i, site_j, site_k
632 integer(array_int), intent(in) :: species
633 integer(array_int), allocatable, dimension(:) :: nbrs
634 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, upupupup, &
635 dndndndn, fwfwfwfw, bwbwbwbw, ltltltlt, rtrtrtrt, ib
636
637 energy=0.0_real64
638
639 upup = modulo(site_i+1, 2*setup%n_1) + 1
640 dndn = modulo(site_i-3, 2*setup%n_1) + 1
641 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
642 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
643 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
644 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
645 upupupup = modulo(site_i+3, 2*setup%n_1) + 1
646 dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
647 ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
648 rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
649 fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
650 bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
651
652 ! Basis index (always =1 for this lattice implementation,
653 ! but keep here for generality)
654 ib = site_b
655
656 allocate(nbrs(24))
657
658 nbrs(1) = config(ib, site_i, ltlt, fwfwfwfw)
659 nbrs(2) = config(ib, upup, site_j, fwfwfwfw)
660 nbrs(3) = config(ib, dndn, site_j, fwfwfwfw)
661 nbrs(4) = config(ib, site_i, rtrt, fwfwfwfw)
662 nbrs(5) = config(ib, site_i, ltltltlt, fwfw)
663 nbrs(6) = config(ib, dndndndn, site_j, fwfw)
664 nbrs(7) = config(ib, upupupup, site_j, fwfw)
665 nbrs(8) = config(ib, site_i, rtrtrtrt, fwfw)
666 nbrs(9) = config(ib, upup, ltltltlt, site_k)
667 nbrs(10) = config(ib, dndn, ltltltlt, site_k)
668 nbrs(11) = config(ib, upupupup, ltlt, site_k)
669 nbrs(12) = config(ib, dndndndn, ltlt, site_k)
670 nbrs(13) = config(ib, upupupup, rtrt, site_k)
671 nbrs(14) = config(ib, dndndndn, rtrt, site_k)
672 nbrs(15) = config(ib, site_i, ltltltlt, site_k)
673 nbrs(16) = config(ib, dndndndn, site_j, site_k)
674 nbrs(17) = config(ib, site_i, ltltltlt, bwbw)
675 nbrs(18) = config(ib, dndndndn, site_j, bwbw)
676 nbrs(19) = config(ib, upupupup, site_j, bwbw)
677 nbrs(20) = config(ib, site_i, rtrtrtrt, bwbw)
678 nbrs(21) = config(ib, site_i, ltlt, bwbwbwbw)
679 nbrs(22) = config(ib, upup, site_j, bwbwbwbw)
680 nbrs(23) = config(ib, dndn, site_j, bwbwbwbw)
681 nbrs(24) = config(ib, site_i, rtrt, bwbwbwbw)
682
683 ! Sum them
684 do i=1, 24
685 energy = energy + v_ex(species, nbrs(i),8)
686 end do
687
688 deallocate(nbrs)
689
690 end function bcc_shell8_energy
691
710 function bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, &
711 config, species) &
712 result(energy)
713
714 integer(array_int), dimension(:,:,:,:), intent(in) :: config
715 real(real64) :: energy
716 class(run_params), intent(in) :: setup
717 integer, intent(in) :: site_b, site_i, site_j, site_k
718 integer(array_int), intent(in) :: species
719 integer(array_int), allocatable, dimension(:) :: nbrs
720 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, upupupup, &
721 dndndndn, fwfwfwfw, bwbwbwbw, ltltltlt, rtrtrtrt, ib
722
723 energy=0.0_real64
724
725 upup = modulo(site_i+1, 2*setup%n_1) + 1
726 dndn = modulo(site_i-3, 2*setup%n_1) + 1
727 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
728 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
729 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
730 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
731 upupupup = modulo(site_i+3, 2*setup%n_1) + 1
732 dndndndn = modulo(site_i-5, 2*setup%n_1) + 1
733 ltltltlt = modulo(site_j+3, 2*setup%n_2) + 1
734 rtrtrtrt = modulo(site_j-5, 2*setup%n_2) + 1
735 fwfwfwfw = modulo(site_k+3, 2*setup%n_3) + 1
736 bwbwbwbw = modulo(site_k-5, 2*setup%n_3) + 1
737
738 ! Basis index (always =1 for this lattice implementation,
739 ! but keep here for generality)
740 ib = site_b
741
742 allocate(nbrs(24))
743
744 nbrs(1) = config(ib, upup, ltlt, fwfwfwfw)
745 nbrs(2) = config(ib, dndn, ltlt, fwfwfwfw)
746 nbrs(3) = config(ib, upup, rtrt, fwfwfwfw)
747 nbrs(4) = config(ib, dndn, rtrt, fwfwfwfw)
748 nbrs(5) = config(ib, upup, ltltltlt, fwfw)
749 nbrs(6) = config(ib, dndn, ltltltlt, fwfw)
750 nbrs(7) = config(ib, upupupup, ltlt, fwfw)
751 nbrs(8) = config(ib, dndndndn, ltlt, fwfw)
752 nbrs(9) = config(ib, upupupup, rtrt, fwfw)
753 nbrs(10) = config(ib, dndndndn, rtrt, fwfw)
754 nbrs(11) = config(ib, upup, rtrtrtrt, fwfw)
755 nbrs(12) = config(ib, dndn, rtrtrtrt, fwfw)
756 nbrs(13) = config(ib, upup, ltltltlt, bwbw)
757 nbrs(14) = config(ib, dndn, ltltltlt, bwbw)
758 nbrs(15) = config(ib, upupupup, ltlt, bwbw)
759 nbrs(16) = config(ib, dndndndn, ltlt, bwbw)
760 nbrs(17) = config(ib, upupupup, rtrt, bwbw)
761 nbrs(18) = config(ib, dndndndn, rtrt, bwbw)
762 nbrs(19) = config(ib, upup, rtrtrtrt, bwbw)
763 nbrs(20) = config(ib, dndn, rtrtrtrt, bwbw)
764 nbrs(21) = config(ib, upup, ltlt, bwbwbwbw)
765 nbrs(22) = config(ib, dndn, ltlt, bwbwbwbw)
766 nbrs(23) = config(ib, upup, rtrt, bwbwbwbw)
767 nbrs(24) = config(ib, dndn, rtrt, bwbwbwbw)
768
769 ! Sum them
770 do i=1, 24
771 energy = energy + v_ex(species, nbrs(i),9)
772 end do
773
774 deallocate(nbrs)
775
776 end function bcc_shell9_energy
777
796 function bcc_shell10_energy(setup, site_b, site_i, site_j, site_k, &
797 config, species) &
798 result(energy)
799
800 integer(array_int), dimension(:,:,:,:), intent(in) :: config
801 real(real64) :: energy
802 class(run_params), intent(in) :: setup
803 integer, intent(in) :: site_b, site_i, site_j, site_k
804 integer(array_int), intent(in) :: species
805 integer(array_int), allocatable, dimension(:) :: nbrs
806 integer :: i, up, dn, fw, bw, lt, rt, upupup, dndndn, fwfwfw, &
807 bwbwbw, ltltlt, rtrtrt, upupupupup, dndndndndn, &
808 fwfwfwfwfw, bwbwbwbwbw, ltltltltlt, rtrtrtrtrt, ib
809
810 energy=0.0_real64
811
812 up = modulo( site_i, 2*setup%n_1) + 1
813 dn = modulo(site_i-2, 2*setup%n_1) + 1
814 lt = modulo( site_j, 2*setup%n_2) + 1
815 rt = modulo(site_j-2, 2*setup%n_2) + 1
816 fw = modulo(site_k, 2*setup%n_3) + 1
817 bw = modulo(site_k-2, 2*setup%n_3) + 1
818 upupup = modulo(site_i+2, 2*setup%n_1) + 1
819 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
820 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
821 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
822 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
823 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
824 upupupupup = modulo(site_i+4, 2*setup%n_1) + 1
825 dndndndndn = modulo(site_i-6, 2*setup%n_1) + 1
826 ltltltltlt = modulo(site_j+4, 2*setup%n_2) + 1
827 rtrtrtrtrt = modulo(site_j-6, 2*setup%n_2) + 1
828 fwfwfwfwfw = modulo(site_k+4, 2*setup%n_3) + 1
829 bwbwbwbwbw = modulo(site_k-6, 2*setup%n_3) + 1
830
831 ! Basis index (always =1 for this lattice implementation,
832 ! but keep here for generality)
833 ib = site_b
834
835 allocate(nbrs(32))
836
837 nbrs(1) = config(ib, up, lt, fwfwfwfwfw)
838 nbrs(2) = config(ib, dn, lt, fwfwfwfwfw)
839 nbrs(3) = config(ib, up, rt, fwfwfwfwfw)
840 nbrs(4) = config(ib, dn, rt, fwfwfwfwfw)
841 nbrs(5) = config(ib, upupup, ltltlt, fwfwfw)
842 nbrs(6) = config(ib, dndndn, ltltlt, fwfwfw)
843 nbrs(7) = config(ib, upupup, rtrtrt, fwfwfw)
844 nbrs(8) = config(ib, dndndn, rtrtrt, fwfwfw)
845 nbrs(9) = config(ib, up, rtrtrtrtrt, fw)
846 nbrs(10) = config(ib, dn, rtrtrtrtrt, fw)
847 nbrs(11) = config(ib, upupupupup, rt, fw)
848 nbrs(12) = config(ib, dndndndndn, rt, fw)
849 nbrs(13) = config(ib, upupupupup, lt, fw)
850 nbrs(14) = config(ib, dndndndndn, lt, fw)
851 nbrs(15) = config(ib, up, rtrtrtrtrt, fw)
852 nbrs(16) = config(ib, dn, rtrtrtrtrt, fw)
853 nbrs(17) = config(ib, up, rtrtrtrtrt, bw)
854 nbrs(18) = config(ib, dn, rtrtrtrtrt, bw)
855 nbrs(19) = config(ib, upupupupup, rt, bw)
856 nbrs(20) = config(ib, dndndndndn, rt, bw)
857 nbrs(21) = config(ib, upupupupup, lt, bw)
858 nbrs(22) = config(ib, dndndndndn, lt, bw)
859 nbrs(23) = config(ib, up, rtrtrtrtrt, bw)
860 nbrs(24) = config(ib, dn, rtrtrtrtrt, bw)
861 nbrs(25) = config(ib, upupup, ltltlt, bwbwbw)
862 nbrs(26) = config(ib, dndndn, ltltlt, bwbwbw)
863 nbrs(27) = config(ib, upupup, rtrtrt, bwbwbw)
864 nbrs(28) = config(ib, dndndn, rtrtrt, bwbwbw)
865 nbrs(29) = config(ib, up, lt, bwbwbwbwbw)
866 nbrs(30) = config(ib, dn, lt, bwbwbwbwbw)
867 nbrs(31) = config(ib, up, rt, bwbwbwbwbw)
868 nbrs(32) = config(ib, dn, rt, bwbwbwbwbw)
869
870 ! Sum them
871 do i=1, 32
872 energy = energy + v_ex(species, nbrs(i),10)
873 end do
874
875 deallocate(nbrs)
876
877 end function bcc_shell10_energy
878
898 function bcc_energy_1shells(setup, config, site_b, site_i, site_j, site_k) &
899 result(energy)
900
901 integer(array_int), dimension(:,:,:,:), intent(in) :: config
902 real(real64) :: energy
903 class(run_params), intent(in) :: setup
904 integer, intent(in) :: site_b, site_i, site_j, site_k
905 integer(array_int) :: species
906
907 species = config(site_b, site_i, site_j, site_k)
908
909 energy= bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
910
911 end function bcc_energy_1shells
912
932 function bcc_energy_2shells(setup, config, site_b, site_i, site_j, site_k) &
933 result(energy)
934
935 integer(array_int), dimension(:,:,:,:), intent(in) :: config
936 real(real64) :: energy
937 class(run_params), intent(in) :: setup
938 integer, intent(in) :: site_b, site_i, site_j, site_k
939 integer(array_int) :: species
940
941 species = config(site_b, site_i, site_j, site_k)
942
943 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
944 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
945
946 end function bcc_energy_2shells
947
967 function bcc_energy_3shells(setup, config, site_b, site_i, site_j, site_k) &
968 result(energy)
969
970 integer(array_int), dimension(:,:,:,:), intent(in) :: config
971 real(real64) :: energy
972 class(run_params), intent(in) :: setup
973 integer, intent(in) :: site_b, site_i, site_j, site_k
974 integer(array_int) :: species
975
976 species = config(site_b, site_i, site_j, site_k)
977
978 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
979 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
980 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
981
982 end function bcc_energy_3shells
983
1003 function bcc_energy_4shells(setup, config, site_b, site_i, site_j, site_k) &
1004 result(energy)
1005
1006 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1007 real(real64) :: energy
1008 class(run_params), intent(in) :: setup
1009 integer, intent(in) :: site_b, site_i, site_j, site_k
1010 integer(array_int) :: species
1011
1012 species = config(site_b, site_i, site_j, site_k)
1013
1014 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1015 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1016 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1017 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
1018
1019 end function bcc_energy_4shells
1020
1040 function bcc_energy_5shells(setup, config, site_b, site_i, site_j, site_k) &
1041 result(energy)
1042
1043 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1044 real(real64) :: energy
1045 class(run_params), intent(in) :: setup
1046 integer, intent(in) :: site_b, site_i, site_j, site_k
1047 integer(array_int) :: species
1048
1049 species = config(site_b, site_i, site_j, site_k)
1050
1051 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1052 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1053 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1054 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1055 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
1056
1057 end function bcc_energy_5shells
1058
1078 function bcc_energy_6shells(setup, config, site_b, site_i, site_j, site_k) &
1079 result(energy)
1080
1081 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1082 real(real64) :: energy
1083 class(run_params), intent(in) :: setup
1084 integer, intent(in) :: site_b, site_i, site_j, site_k
1085 integer(array_int) :: species
1086
1087 species = config(site_b, site_i, site_j, site_k)
1088
1089 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1090 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1091 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1092 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1093 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1094 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
1095
1096 end function bcc_energy_6shells
1097
1117 function bcc_energy_7shells(setup, config, site_b, site_i, site_j, site_k) &
1118 result(energy)
1119
1120 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1121 real(real64) :: energy
1122 class(run_params), intent(in) :: setup
1123 integer, intent(in) :: site_b, site_i, site_j, site_k
1124 integer(array_int) :: species
1125
1126 species = config(site_b, site_i, site_j, site_k)
1127
1128 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1129 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1130 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1131 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1132 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1133 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1134 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species)
1135
1136 end function bcc_energy_7shells
1137
1157 function bcc_energy_8shells(setup, config, site_b, site_i, site_j, site_k) &
1158 result(energy)
1159
1160 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1161 real(real64) :: energy
1162 class(run_params), intent(in) :: setup
1163 integer, intent(in) :: site_b, site_i, site_j, site_k
1164 integer(array_int) :: species
1165
1166 species = config(site_b, site_i, site_j, site_k)
1167
1168 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1169 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1170 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1171 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1172 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1173 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1174 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1175 + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species)
1176
1177 end function bcc_energy_8shells
1178
1198 function bcc_energy_9shells(setup, config, site_b, site_i, site_j, site_k) &
1199 result(energy)
1200
1201 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1202 real(real64) :: energy
1203 class(run_params), intent(in) :: setup
1204 integer, intent(in) :: site_b, site_i, site_j, site_k
1205 integer(array_int) :: species
1206
1207 species = config(site_b, site_i, site_j, site_k)
1208
1209 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1210 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1211 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1212 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1213 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1214 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1215 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1216 + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1217 + bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species)
1218
1219 end function bcc_energy_9shells
1220
1240 function bcc_energy_10shells(setup, config, site_b, site_i, site_j, site_k) &
1241 result(energy)
1242 !integer(array_int), allocatable, dimension(:,:,:,:), intent(in) :: config
1243 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1244 real(real64) :: energy
1245 class(run_params), intent(in) :: setup
1246 integer, intent(in) :: site_b, site_i, site_j, site_k
1247 integer(array_int) :: species
1248
1249 species = config(site_b, site_i, site_j, site_k)
1250
1251 energy = bcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1252 + bcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1253 + bcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1254 + bcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1255 + bcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1256 + bcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1257 + bcc_shell7_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1258 + bcc_shell8_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1259 + bcc_shell9_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1260 + bcc_shell10_energy(setup, site_b, site_i, site_j, site_k, config, species)
1261
1262 end function bcc_energy_10shells
1263
1282 function fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, &
1283 config, species) &
1284 result(energy)
1285
1286 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1287 real(real64) :: energy
1288 class(run_params), intent(in) :: setup
1289 integer, intent(in) :: site_b, site_i, site_j, site_k
1290 integer(array_int), intent(in) :: species
1291 integer(array_int), allocatable, dimension(:) :: nbrs
1292 integer :: i, up, dn, fw, bw, lt, rt, ib
1293
1294 energy=0.0_real64
1295
1296 ! Compute where my neighbours are
1297 up = modulo(site_i, 2*setup%n_1) + 1
1298 dn = modulo(site_i-2, 2*setup%n_1) + 1
1299 lt = modulo(site_j, 2*setup%n_2) + 1
1300 rt = modulo(site_j-2, 2*setup%n_2) + 1
1301 fw = modulo(site_k, 2*setup%n_3) + 1
1302 bw = modulo(site_k-2, 2*setup%n_3) + 1
1303
1304 ! Basis index (always =1 for this lattice implementation,
1305 ! but keep here for generality)
1306 ib = site_b
1307
1308 allocate(nbrs(12))
1309
1310 nbrs(1) = config(ib, site_i, rt, fw)
1311 nbrs(2) = config(ib, site_i, rt, bw)
1312 nbrs(3) = config(ib, site_i, lt, fw)
1313 nbrs(4) = config(ib, site_i, lt, bw)
1314 nbrs(5) = config(ib, up, rt, site_k)
1315 nbrs(6) = config(ib, up, lt, site_k)
1316 nbrs(7) = config(ib, up, site_j, fw)
1317 nbrs(8) = config(ib, up, site_j, bw)
1318 nbrs(9) = config(ib, dn, rt, site_k)
1319 nbrs(10) = config(ib, dn, lt, site_k)
1320 nbrs(11) = config(ib, dn, site_j, fw)
1321 nbrs(12) = config(ib, dn, site_j, bw)
1322
1323 do i=1, 12
1324 energy = energy + v_ex(species, nbrs(i), 1)
1325 end do
1326
1327 deallocate(nbrs)
1328
1329 end function fcc_shell1_energy
1330
1349 function fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, &
1350 config, species) &
1351 result(energy)
1352
1353 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1354 real(real64) :: energy
1355 class(run_params), intent(in) :: setup
1356 integer, intent(in) :: site_b, site_i, site_j, site_k
1357 integer(array_int), intent(in) :: species
1358 integer(array_int), allocatable, dimension(:) :: nbrs
1359 integer :: i
1360 integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1361
1362 energy=0.0_real64
1363
1364 upup = modulo(site_i+1, 2*setup%n_1) + 1
1365 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1366 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1367 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1368 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1369 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1370
1371 ! Basis index (always =1 for this lattice implementation,
1372 ! but keep here for generality)
1373 ib = site_b
1374
1375 allocate(nbrs(6))
1376
1377 nbrs(1) = config(ib, upup, site_j, site_k)
1378 nbrs(2) = config(ib, dndn, site_j, site_k)
1379 nbrs(3) = config(ib, site_i, ltlt, site_k)
1380 nbrs(4) = config(ib, site_i, rtrt, site_k)
1381 nbrs(5) = config(ib, site_i, site_j, fwfw)
1382 nbrs(6) = config(ib, site_i, site_j, bwbw)
1383
1384 do i=1, 6
1385 energy = energy + v_ex(species, nbrs(i), 2)
1386 end do
1387
1388 deallocate(nbrs)
1389
1390 end function fcc_shell2_energy
1391
1410 function fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, &
1411 config, species) &
1412 result(energy)
1413
1414 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1415 real(real64) :: energy
1416 class(run_params), intent(in) :: setup
1417 integer, intent(in) :: site_b, site_i, site_j, site_k
1418 integer(array_int), intent(in) :: species
1419 integer(array_int), allocatable, dimension(:) :: nbrs
1420 integer :: i, up, dn, fw, bw, lt, rt
1421 integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1422
1423 energy=0.0_real64
1424
1425 up = modulo(site_i, 2*setup%n_1) + 1
1426 dn = modulo(site_i-2, 2*setup%n_1) + 1
1427 lt = modulo(site_j, 2*setup%n_2) + 1
1428 rt = modulo(site_j-2, 2*setup%n_2) + 1
1429 fw = modulo(site_k, 2*setup%n_3) + 1
1430 bw = modulo(site_k-2, 2*setup%n_3) + 1
1431
1432 upup = modulo(site_i+1, 2*setup%n_1) + 1
1433 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1434 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1435 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1436 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1437 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1438
1439 ! Basis index (always =1 for this lattice implementation,
1440 ! but keep here for generality)
1441 ib = site_b
1442
1443 allocate(nbrs(24))
1444
1445 nbrs(1) = config(ib, dndn, lt, fw)
1446 nbrs(2) = config(ib, dndn, lt, bw)
1447 nbrs(3) = config(ib, dndn, rt, fw)
1448 nbrs(4) = config(ib, dndn, rt, bw)
1449 nbrs(5) = config(ib, upup, lt, fw)
1450 nbrs(6) = config(ib, upup, lt, bw)
1451 nbrs(7) = config(ib, upup, rt, fw)
1452 nbrs(8) = config(ib, upup, rt, bw)
1453 nbrs(9) = config(ib, up, ltlt, fw)
1454 nbrs(10) = config(ib, dn, ltlt, fw)
1455 nbrs(11) = config(ib, up, ltlt, bw)
1456 nbrs(12) = config(ib, dn, ltlt, bw)
1457 nbrs(13) = config(ib, up, rtrt, fw)
1458 nbrs(14) = config(ib, dn, rtrt, fw)
1459 nbrs(15) = config(ib, up, rtrt, bw)
1460 nbrs(16) = config(ib, dn, rtrt, bw)
1461 nbrs(17) = config(ib, up, lt, fwfw)
1462 nbrs(18) = config(ib, dn, lt, fwfw)
1463 nbrs(19) = config(ib, up, rt, fwfw)
1464 nbrs(20) = config(ib, dn, rt, fwfw)
1465 nbrs(21) = config(ib, up, lt, bwbw)
1466 nbrs(22) = config(ib, dn, lt, bwbw)
1467 nbrs(23) = config(ib, up, rt, bwbw)
1468 nbrs(24) = config(ib, dn, rt, bwbw)
1469
1470 do i=1, 24
1471 energy = energy + v_ex(species, nbrs(i), 3)
1472 end do
1473
1474 deallocate(nbrs)
1475
1476 end function fcc_shell3_energy
1477
1496 function fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, &
1497 config, species) &
1498 result(energy)
1499
1500 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1501 real(real64) :: energy
1502 class(run_params), intent(in) :: setup
1503 integer, intent(in) :: site_b, site_i, site_j, site_k
1504 integer(array_int), intent(in) :: species
1505 integer(array_int), allocatable, dimension(:) :: nbrs
1506 integer :: i
1507 integer :: upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1508
1509 energy=0.0_real64
1510
1511 upup = modulo(site_i+1, 2*setup%n_1) + 1
1512 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1513 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1514 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1515 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1516 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1517
1518 ! Basis index (always =1 for this lattice implementation,
1519 ! but keep here for generality)
1520 ib = site_b
1521
1522 allocate(nbrs(12))
1523
1524 nbrs(1) = config(ib, upup, site_j, bwbw)
1525 nbrs(2) = config(ib, dndn, site_j, bwbw)
1526 nbrs(3) = config(ib, site_i, ltlt, bwbw)
1527 nbrs(4) = config(ib, site_i, rtrt, bwbw)
1528 nbrs(5) = config(ib, upup, ltlt, site_k)
1529 nbrs(6) = config(ib, dndn, ltlt, site_k)
1530 nbrs(7) = config(ib, upup, rtrt, site_k)
1531 nbrs(8) = config(ib, dndn, rtrt, site_k)
1532 nbrs(9) = config(ib, upup, site_j, fwfw)
1533 nbrs(10) = config(ib, dndn, site_j, fwfw)
1534 nbrs(11) = config(ib, site_i, ltlt, fwfw)
1535 nbrs(12) = config(ib, site_i, rtrt, fwfw)
1536
1537 do i=1, 12
1538 energy = energy + v_ex(species, nbrs(i), 4)
1539 end do
1540
1541 deallocate(nbrs)
1542
1543 end function fcc_shell4_energy
1544
1563 function fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, &
1564 config, species) &
1565 result(energy)
1566
1567 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1568 real(real64) :: energy
1569 class(run_params), intent(in) :: setup
1570 integer, intent(in) :: site_b, site_i, site_j, site_k
1571 integer(array_int), intent(in) :: species
1572 integer(array_int), allocatable, dimension(:) :: nbrs
1573 integer :: i, up, dn, fw, bw, lt, rt
1574 integer :: upupup, dndndn, fwfwfw, bwbwbw, ltltlt, rtrtrt, ib
1575
1576 energy=0.0_real64
1577
1578 up = modulo(site_i, 2*setup%n_1) + 1
1579 dn = modulo(site_i-2, 2*setup%n_1) + 1
1580 lt = modulo(site_j, 2*setup%n_2) + 1
1581 rt = modulo(site_j-2, 2*setup%n_2) + 1
1582 fw = modulo(site_k, 2*setup%n_3) + 1
1583 bw = modulo(site_k-2, 2*setup%n_3) + 1
1584
1585 upupup = modulo(site_i+2, 2*setup%n_1) + 1
1586 dndndn = modulo(site_i-4, 2*setup%n_1) + 1
1587 ltltlt = modulo(site_j+2, 2*setup%n_2) + 1
1588 rtrtrt = modulo(site_j-4, 2*setup%n_2) + 1
1589 fwfwfw = modulo(site_k+2, 2*setup%n_3) + 1
1590 bwbwbw = modulo(site_k-4, 2*setup%n_3) + 1
1591
1592 ! Basis index (always =1 for this lattice implementation,
1593 ! but keep here for generality)
1594 ib = site_b
1595
1596 allocate(nbrs(24))
1597
1598 nbrs(1) = config(ib, up, site_j, bwbwbw)
1599 nbrs(2) = config(ib, dn, site_j, bwbwbw)
1600 nbrs(3) = config(ib, site_i, rt, bwbwbw)
1601 nbrs(4) = config(ib, site_i, lt, bwbwbw)
1602 nbrs(5) = config(ib, site_i, ltltlt, bw)
1603 nbrs(6) = config(ib, upupup, site_j, bw)
1604 nbrs(7) = config(ib, dndndn, site_j, bw)
1605 nbrs(8) = config(ib, site_i, rtrtrt, bw)
1606 nbrs(9) = config(ib, up, ltltlt, site_k)
1607 nbrs(10) = config(ib, dn, ltltlt, site_k)
1608 nbrs(11) = config(ib, upupup, lt, site_k)
1609 nbrs(12) = config(ib, dndndn, lt, site_k)
1610 nbrs(13) = config(ib, upupup, rt, site_k)
1611 nbrs(14) = config(ib, dndndn, rt, site_k)
1612 nbrs(15) = config(ib, up, rtrtrt, site_k)
1613 nbrs(16) = config(ib, dn, rtrtrt, site_k)
1614 nbrs(17) = config(ib, site_i, ltltlt, fw)
1615 nbrs(18) = config(ib, upupup, site_j, fw)
1616 nbrs(19) = config(ib, dndndn, site_j, fw)
1617 nbrs(20) = config(ib, site_i, rtrtrt, fw)
1618 nbrs(21) = config(ib, up, site_j, fwfwfw)
1619 nbrs(22) = config(ib, dn, site_j, fwfwfw)
1620 nbrs(23) = config(ib, site_i, rt, fwfwfw)
1621 nbrs(24) = config(ib, site_i, lt, fwfwfw)
1622
1623 do i=1, 24
1624 energy = energy + v_ex(species, nbrs(i), 5)
1625 end do
1626
1627 deallocate(nbrs)
1628
1629 end function fcc_shell5_energy
1630
1649 function fcc_shell6_energy(setup, site_b, site_i, site_j, site_k, &
1650 config, species) &
1651 result(energy)
1652
1653 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1654 real(real64) :: energy
1655 class(run_params), intent(in) :: setup
1656 integer, intent(in) :: site_b, site_i, site_j, site_k
1657 integer(array_int), intent(in) :: species
1658 integer(array_int), allocatable, dimension(:) :: nbrs
1659 integer :: i, upup, dndn, fwfw, bwbw, ltlt, rtrt, ib
1660
1661 energy=0.0_real64
1662
1663 upup = modulo(site_i+1, 2*setup%n_1) + 1
1664 dndn = modulo(site_i-3, 2*setup%n_1) + 1
1665 ltlt = modulo(site_j+1, 2*setup%n_2) + 1
1666 rtrt = modulo(site_j-3, 2*setup%n_2) + 1
1667 fwfw = modulo(site_k+1, 2*setup%n_3) + 1
1668 bwbw = modulo(site_k-3, 2*setup%n_3) + 1
1669
1670 ! Basis index (always =1 for this lattice implementation,
1671 ! but keep here for generality)
1672 ib = site_b
1673
1674 allocate(nbrs(8))
1675
1676 nbrs(1) = config(ib, upup, ltlt, bwbw)
1677 nbrs(2) = config(ib, dndn, ltlt, bwbw)
1678 nbrs(3) = config(ib, upup, rtrt, bwbw)
1679 nbrs(4) = config(ib, dndn, rtrt, bwbw)
1680 nbrs(5) = config(ib, upup, ltlt, fwfw)
1681 nbrs(6) = config(ib, dndn, ltlt, fwfw)
1682 nbrs(7) = config(ib, upup, rtrt, fwfw)
1683 nbrs(8) = config(ib, dndn, rtrt, fwfw)
1684
1685 do i=1, 8
1686 energy = energy + v_ex(species, nbrs(i), 6)
1687 end do
1688
1689 deallocate(nbrs)
1690
1691 end function fcc_shell6_energy
1692
1712 function fcc_energy_1shells(setup, config, site_b, site_i, site_j, site_k) &
1713 result(energy)
1714
1715 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1716 real(real64) :: energy
1717 class(run_params), intent(in) :: setup
1718 integer, intent(in) :: site_b, site_i, site_j, site_k
1719 integer(array_int) :: species
1720
1721 species = config(site_b, site_i, site_j, site_k)
1722
1723 energy= fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species)
1724
1725 end function fcc_energy_1shells
1726
1746 function fcc_energy_2shells(setup, config, site_b, site_i, site_j, site_k) &
1747 result(energy)
1748
1749 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1750 real(real64) :: energy
1751 class(run_params), intent(in) :: setup
1752 integer, intent(in) :: site_b, site_i, site_j, site_k
1753 integer(array_int) :: species
1754
1755 species = config(site_b, site_i, site_j, site_k)
1756
1757 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1758 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species)
1759
1760 end function fcc_energy_2shells
1761
1781 function fcc_energy_3shells(setup, config, site_b, site_i, site_j, site_k) &
1782 result(energy)
1783
1784 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1785 real(real64) :: energy
1786 class(run_params), intent(in) :: setup
1787 integer, intent(in) :: site_b, site_i, site_j, site_k
1788 integer(array_int) :: species
1789
1790 species = config(site_b, site_i, site_j, site_k)
1791
1792 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1793 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1794 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species)
1795
1796 end function fcc_energy_3shells
1797
1817 function fcc_energy_4shells(setup, config, site_b, site_i, site_j, site_k) &
1818 result(energy)
1819
1820 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1821 real(real64) :: energy
1822 class(run_params), intent(in) :: setup
1823 integer, intent(in) :: site_b, site_i, site_j, site_k
1824 integer(array_int) :: species
1825
1826 species = config(site_b, site_i, site_j, site_k)
1827
1828 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1829 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1830 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1831 + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species)
1832
1833 end function fcc_energy_4shells
1834
1854 function fcc_energy_5shells(setup, config, site_b, site_i, site_j, site_k) &
1855 result(energy)
1856
1857 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1858 real(real64) :: energy
1859 class(run_params), intent(in) :: setup
1860 integer, intent(in) :: site_b, site_i, site_j, site_k
1861 integer(array_int) :: species
1862
1863 species = config(site_b, site_i, site_j, site_k)
1864
1865 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1866 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1867 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1868 + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1869 + fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species)
1870
1871 end function fcc_energy_5shells
1872
1892 function fcc_energy_6shells(setup, config, site_b, site_i, site_j, site_k) &
1893 result(energy)
1894
1895 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1896 real(real64) :: energy
1897 class(run_params), intent(in) :: setup
1898 integer, intent(in) :: site_b, site_i, site_j, site_k
1899 integer(array_int) :: species
1900
1901 species = config(site_b, site_i, site_j, site_k)
1902
1903 energy = fcc_shell1_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1904 + fcc_shell2_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1905 + fcc_shell3_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1906 + fcc_shell4_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1907 + fcc_shell5_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1908 + fcc_shell6_energy(setup, site_b, site_i, site_j, site_k, config, species)
1909
1910 end function fcc_energy_6shells
1911
1930 function simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1931 result(energy)
1932
1933 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1934 real(real64) :: energy
1935 class(run_params), intent(in) :: setup
1936 integer, intent(in) :: site_b, site_i, site_j, site_k
1937 integer(array_int) :: species
1938 integer(array_int), allocatable, dimension(:) :: nbrs
1939 integer :: i, up, dn, fw, bw, lt, rt, ib
1940
1941 energy=0.0_real64
1942
1943 ! Compute where my neighbours are
1944 up = modulo( site_i, setup%n_1) + 1
1945 dn = modulo(site_i-2, setup%n_1) + 1
1946 lt = modulo( site_j, setup%n_2) + 1
1947 rt = modulo(site_j-2, setup%n_2) + 1
1948 fw = modulo( site_k, setup%n_3) + 1
1949 bw = modulo(site_k-2, setup%n_3) + 1
1950
1951 ! Basis index (always =1 for this lattice implementation,
1952 ! but keep here for generality)
1953 ib = site_b
1954
1955 allocate(nbrs(6))
1956
1957 ! Compute the energies of neighbours
1958 nbrs(1) = config(ib, up, site_j, site_k)
1959 nbrs(2) = config(ib, dn, site_j, site_k)
1960 nbrs(3) = config(ib,site_i, lt, site_k)
1961 nbrs(4) = config(ib,site_i, rt, site_k)
1962 nbrs(5) = config(ib,site_i, site_j, fw)
1963 nbrs(6) = config(ib,site_i, site_j, bw)
1964
1965 ! Sum them
1966 do i=1, 6
1967 energy = energy + v_ex(species, nbrs(i),1)
1968 end do
1969
1970 deallocate(nbrs)
1971
1972 end function simple_cubic_1shell_energy
1973
1992 function simple_cubic_2shell_energy(setup, site_b, site_i, site_j, site_k, config, species) &
1993 result(energy)
1994 integer(array_int), dimension(:,:,:,:), intent(in) :: config
1995 real(real64) :: energy
1996 class(run_params), intent(in) :: setup
1997 integer, intent(in) :: site_b, site_i, site_j, site_k
1998 integer(array_int) :: species
1999 integer(array_int), allocatable, dimension(:) :: nbrs
2000 integer :: i, up, dn, fw, bw, lt, rt, ib
2001
2002 energy=0.0_real64
2003
2004 ! Compute where my neighbours are
2005 up = modulo( site_i, setup%n_1) + 1
2006 dn = modulo(site_i-2, setup%n_1) + 1
2007 lt = modulo( site_j, setup%n_2) + 1
2008 rt = modulo(site_j-2, setup%n_2) + 1
2009 fw = modulo( site_k, setup%n_3) + 1
2010 bw = modulo(site_k-2, setup%n_3) + 1
2011
2012 ! Basis index (always =1 for this lattice implementation,
2013 ! but keep here for generality)
2014 ib = site_b
2015
2016 allocate(nbrs(12))
2017
2018 ! Compute the energies of neighbours
2019 nbrs(1) = config(ib,site_i, lt, bw)
2020 nbrs(2) = config(ib, dn, site_j, bw)
2021 nbrs(3) = config(ib, up, site_j, bw)
2022 nbrs(4) = config(ib,site_i, rt, bw)
2023 nbrs(5) = config(ib, up, lt, site_k)
2024 nbrs(6) = config(ib, dn, lt, site_k)
2025 nbrs(7) = config(ib, up, rt, site_k)
2026 nbrs(8) = config(ib, dn, rt, site_k)
2027 nbrs(9) = config(ib,site_i, lt, fw)
2028 nbrs(10) = config(ib, dn, site_j, fw)
2029 nbrs(11) = config(ib, up, site_j, fw)
2030 nbrs(12) = config(ib,site_i, rt, fw)
2031
2032 ! Sum them
2033 do i=1, 12
2034 energy = energy + v_ex(species, nbrs(i),2)
2035 end do
2036
2037 deallocate(nbrs)
2038 end function simple_cubic_2shell_energy
2039
2059 function simple_cubic_energy_1shells(setup, config, site_b, site_i, site_j, site_k) &
2060 result(energy)
2061
2062 integer(array_int), dimension(:,:,:,:), intent(in) :: config
2063 real(real64) :: energy
2064 class(run_params), intent(in) :: setup
2065 integer, intent(in) :: site_b, site_i, site_j, site_k
2066 integer(array_int) :: species
2067
2068 species = config(site_b, site_i, site_j, site_k)
2069
2070 energy = simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species)
2071
2072 end function simple_cubic_energy_1shells
2073
2093 function simple_cubic_energy_2shells(setup, config, site_b, site_i, site_j, site_k) &
2094 result(energy)
2095 integer(array_int), dimension(:,:,:,:), intent(in) :: config
2096 real(real64) :: energy
2097 class(run_params), intent(in) :: setup
2098 integer, intent(in) :: site_b, site_i, site_j, site_k
2099 integer(array_int) :: species
2100
2101 species = config(site_b, site_i, site_j, site_k)
2102
2103 energy = simple_cubic_1shell_energy(setup, site_b, site_i, site_j, site_k, config, species) &
2104 + simple_cubic_2shell_energy(setup, site_b, site_i, site_j, site_k, config, species)
2105
2106 end function simple_cubic_energy_2shells
2107
2108end 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.f90:1932
bw_hamiltonian::simple_cubic_2shell_energy
real(real64) function simple_cubic_2shell_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.f90:1994
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.f90:1119
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.f90:1080
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.f90:1856
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.f90:1042
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.f90:1159
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.f90:541
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.f90:934
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.f90:1819
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.f90:1714
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.f90:713
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.f90:1499
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.f90:1200
bw_hamiltonian::simple_cubic_energy_2shells
real(real64) function, public simple_cubic_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.f90:2095
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.f90:2061
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.f90:1748
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.f90:1566
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.f90:200
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.f90:1413
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.f90:101
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.f90:900
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.f90:1242
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.f90:627
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.f90:1005
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.f90:261
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.f90:1285
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.f90:1352
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.f90:479
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.f90:328
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.f90:59
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.f90:416
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.f90:969
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.f90:1652
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.f90:799
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.f90:1894
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.f90:1783
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.f90:137
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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