| 4 |
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|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.53 2004-05-01 18:52:38 tim Exp $, $Date: 2004-05-01 18:52:38 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.54 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.54 $ |
| 8 |
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|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 11 |
|
use simulation |
| 12 |
|
use definitions |
| 13 |
|
use atype_module |
| 14 |
+ |
use switcheroo |
| 15 |
|
use neighborLists |
| 16 |
|
use lj |
| 17 |
|
use sticky_pair |
| 31 |
|
|
| 32 |
|
#define __FORTRAN90 |
| 33 |
|
#include "fForceField.h" |
| 34 |
+ |
#include "fSwitchingFunction.h" |
| 35 |
|
|
| 36 |
|
logical, save :: haveRlist = .false. |
| 37 |
|
logical, save :: haveNeighborList = .false. |
| 64 |
|
public :: init_FF |
| 65 |
|
public :: do_force_loop |
| 66 |
|
public :: setRlistDF |
| 65 |
– |
|
| 67 |
|
|
| 68 |
|
#ifdef PROFILE |
| 69 |
|
public :: getforcetime |
| 365 |
|
endif |
| 366 |
|
haveNeighborList = .true. |
| 367 |
|
endif |
| 368 |
+ |
|
| 369 |
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|
| 370 |
+ |
|
| 371 |
|
end subroutine init_FF |
| 372 |
|
|
| 373 |
|
|
| 374 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 375 |
|
!-------------------------------------------------------------> |
| 376 |
< |
subroutine do_force_loop(q, qcom, A, u_l, f, t, tau, pot, & |
| 376 |
> |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 377 |
|
do_pot_c, do_stress_c, error) |
| 378 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 379 |
|
real ( kind = dp ), dimension(3,nLocal) :: q |
| 380 |
|
!! molecular center-of-mass position array |
| 381 |
< |
real ( kind = dp ), dimension(3,nLocal) :: qcom |
| 381 |
> |
real ( kind = dp ), dimension(3,nGroup) :: q_group |
| 382 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 383 |
|
real( kind = dp), dimension(9,nLocal) :: A |
| 384 |
|
!! Unit vectors for dipoles (lab frame) |
| 394 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 395 |
|
logical :: do_pot |
| 396 |
|
logical :: do_stress |
| 397 |
+ |
logical :: in_switching_region |
| 398 |
|
#ifdef IS_MPI |
| 399 |
|
real( kind = DP ) :: pot_local |
| 400 |
|
integer :: nrow |
| 401 |
|
integer :: ncol |
| 402 |
|
integer :: nprocs |
| 403 |
+ |
integer :: nrow_group |
| 404 |
+ |
integer :: ncol_group |
| 405 |
|
#endif |
| 406 |
|
integer :: natoms |
| 407 |
|
logical :: update_nlist |
| 408 |
|
integer :: i, j, jbeg, jend, jnab |
| 409 |
+ |
integer :: ia, jb, atom1, atom2 |
| 410 |
|
integer :: nlist |
| 411 |
< |
real( kind = DP ) :: rijsq, rcijsq |
| 412 |
< |
real(kind=dp),dimension(3) :: d, dc |
| 411 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vab |
| 412 |
> |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 413 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp |
| 414 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 415 |
|
integer :: me_i, me_j |
| 416 |
|
logical :: is_dp_i |
| 427 |
|
pot_local = 0.0_dp |
| 428 |
|
nrow = getNrow(plan_row) |
| 429 |
|
ncol = getNcol(plan_col) |
| 430 |
+ |
nrow_group = getNrowGroup(plan_row) |
| 431 |
+ |
ncol_group = getNcolGroup(plan_col) |
| 432 |
|
#else |
| 433 |
|
natoms = nlocal |
| 434 |
|
#endif |
| 448 |
|
|
| 449 |
|
#ifdef IS_MPI |
| 450 |
|
|
| 451 |
< |
call gather(q,q_Row,plan_row3d) |
| 452 |
< |
call gather(q,q_Col,plan_col3d) |
| 453 |
< |
|
| 454 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 455 |
< |
call gather(qcom,qcom_Row,plan_row3d) |
| 456 |
< |
call gather(qcom,qcom_Col,plan_col3d) |
| 447 |
< |
endif |
| 448 |
< |
|
| 451 |
> |
call gather(q, q_Row, plan_row3d) |
| 452 |
> |
call gather(q, q_Col, plan_col3d) |
| 453 |
> |
|
| 454 |
> |
call gather(q_group, q_group_Row, plan_row_Group_3d) |
| 455 |
> |
call gather(q_group, q_group_Col, plan_col_Group_3d) |
| 456 |
> |
|
| 457 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 458 |
|
call gather(u_l,u_l_Row,plan_row3d) |
| 459 |
|
call gather(u_l,u_l_Col,plan_col3d) |
| 472 |
|
|
| 473 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 474 |
|
!! See if we need to update neighbor lists |
| 475 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 476 |
< |
call checkNeighborList(nlocal, qcom, listSkin, update_nlist) |
| 477 |
< |
else |
| 470 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 471 |
< |
endif |
| 475 |
> |
|
| 476 |
> |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 477 |
> |
|
| 478 |
|
!! if_mpi_gather_stuff_for_prepair |
| 479 |
|
!! do_prepair_loop_if_needed |
| 480 |
|
!! if_mpi_scatter_stuff_from_prepair |
| 487 |
|
|
| 488 |
|
!! save current configuration, construct neighbor list, |
| 489 |
|
!! and calculate forces |
| 490 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 491 |
< |
call saveNeighborList(nlocal, qcom) |
| 486 |
< |
else |
| 487 |
< |
call saveNeighborList(nlocal, q) |
| 488 |
< |
endif |
| 490 |
> |
|
| 491 |
> |
call saveNeighborList(nGroup, q_group) |
| 492 |
|
|
| 493 |
|
neighborListSize = size(list) |
| 494 |
|
nlist = 0 |
| 495 |
|
|
| 496 |
< |
do i = 1, nrow |
| 496 |
> |
do i = 1, nrow_group |
| 497 |
|
point(i) = nlist + 1 |
| 498 |
|
|
| 499 |
< |
prepair_inner: do j = 1, ncol |
| 499 |
> |
do j = 1, ncol_group |
| 500 |
|
|
| 501 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 501 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
| 502 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
| 503 |
|
|
| 504 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 501 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 502 |
< |
dc, rcijsq) |
| 503 |
< |
else |
| 504 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 505 |
< |
dc, rcijsq) |
| 506 |
< |
endif |
| 507 |
< |
|
| 508 |
< |
if (rcijsq < rlistsq) then |
| 509 |
< |
|
| 504 |
> |
if (rgrpsq < rlistsq) then |
| 505 |
|
nlist = nlist + 1 |
| 506 |
|
|
| 507 |
|
if (nlist > neighborListSize) then |
| 508 |
< |
call expandNeighborList(nlocal, listerror) |
| 508 |
> |
call expandNeighborList(nGroup, listerror) |
| 509 |
|
if (listerror /= 0) then |
| 510 |
|
error = -1 |
| 511 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 516 |
|
|
| 517 |
|
list(nlist) = j |
| 518 |
|
|
| 519 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 520 |
< |
! since the simulation distances were in molecular COMs: |
| 521 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 522 |
< |
d, rijsq) |
| 523 |
< |
else |
| 524 |
< |
d(1:3) = dc(1:3) |
| 525 |
< |
rijsq = rcijsq |
| 526 |
< |
endif |
| 527 |
< |
|
| 528 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 529 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 530 |
< |
endif |
| 531 |
< |
enddo prepair_inner |
| 519 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 520 |
> |
atom1 = groupList(ia) |
| 521 |
> |
|
| 522 |
> |
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 523 |
> |
atom2 = groupList(jb) |
| 524 |
> |
|
| 525 |
> |
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
| 526 |
> |
|
| 527 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 528 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 529 |
> |
|
| 530 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 531 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 532 |
> |
u_l, A, f, t, pot_local) |
| 533 |
> |
|
| 534 |
> |
enddo prepair_inner |
| 535 |
> |
enddo |
| 536 |
> |
end if |
| 537 |
> |
enddo |
| 538 |
|
enddo |
| 539 |
< |
|
| 540 |
< |
point(nrow + 1) = nlist + 1 |
| 540 |
< |
|
| 539 |
> |
point(nrow_group + 1) = nlist + 1 |
| 540 |
> |
|
| 541 |
|
else !! (of update_check) |
| 542 |
|
|
| 543 |
|
! use the list to find the neighbors |
| 544 |
< |
do i = 1, nrow |
| 544 |
> |
do i = 1, nrow_group |
| 545 |
|
JBEG = POINT(i) |
| 546 |
|
JEND = POINT(i+1) - 1 |
| 547 |
< |
! check thiat molecule i has neighbors |
| 547 |
> |
! check that group i has neighbors |
| 548 |
|
if (jbeg .le. jend) then |
| 549 |
|
|
| 550 |
|
do jnab = jbeg, jend |
| 551 |
|
j = list(jnab) |
| 552 |
– |
|
| 553 |
– |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 554 |
– |
d, rijsq) |
| 555 |
– |
if (SIM_uses_molecular_cutoffs) then |
| 556 |
– |
call get_interatomic_vector(qcom_Row(:,i),qcom_Col(:,j),& |
| 557 |
– |
dc, rcijsq) |
| 558 |
– |
else |
| 559 |
– |
dc(1:3) = d(1:3) |
| 560 |
– |
rcijsq = rijsq |
| 561 |
– |
endif |
| 552 |
|
|
| 553 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 554 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 555 |
< |
|
| 553 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 554 |
> |
atom1 = groupList(ia) |
| 555 |
> |
|
| 556 |
> |
do jb = groupStart(j), groupStart(j+1)-1 |
| 557 |
> |
atom2 = groupList(jb) |
| 558 |
> |
|
| 559 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 560 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 561 |
> |
|
| 562 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 563 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 564 |
> |
u_l, A, f, t, pot_local) |
| 565 |
> |
|
| 566 |
> |
enddo |
| 567 |
> |
enddo |
| 568 |
|
enddo |
| 569 |
|
endif |
| 570 |
|
enddo |
| 571 |
|
endif |
| 572 |
|
|
| 573 |
|
#else |
| 574 |
< |
|
| 574 |
> |
|
| 575 |
|
if (update_nlist) then |
| 576 |
|
|
| 577 |
< |
! save current configuration, contruct neighbor list, |
| 578 |
< |
! and calculate forces |
| 577 |
< |
call saveNeighborList(natoms, q) |
| 577 |
> |
!! save current configuration, construct neighbor list, |
| 578 |
> |
!! and calculate forces |
| 579 |
|
|
| 580 |
+ |
call saveNeighborList(nGroup, q_group) |
| 581 |
+ |
|
| 582 |
|
neighborListSize = size(list) |
| 583 |
+ |
nlist = 0 |
| 584 |
|
|
| 585 |
< |
nlist = 0 |
| 582 |
< |
|
| 583 |
< |
do i = 1, natoms-1 |
| 585 |
> |
do i = 1, nGroup-1 |
| 586 |
|
point(i) = nlist + 1 |
| 587 |
|
|
| 588 |
< |
prepair_inner: do j = i+1, natoms |
| 588 |
> |
do j = i+1, nGroup |
| 589 |
|
|
| 590 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 590 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 591 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 592 |
|
|
| 593 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 591 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 592 |
< |
dc, rcijsq) |
| 593 |
< |
else |
| 594 |
< |
call get_interatomic_vector(q(:,i), q(:,j), dc, rcijsq) |
| 595 |
< |
endif |
| 596 |
< |
|
| 597 |
< |
if (rcijsq < rlistsq) then |
| 598 |
< |
|
| 593 |
> |
if (rgrpsq < rlistsq) then |
| 594 |
|
nlist = nlist + 1 |
| 595 |
|
|
| 596 |
|
if (nlist > neighborListSize) then |
| 597 |
< |
call expandNeighborList(natoms, listerror) |
| 597 |
> |
call expandNeighborList(nGroup, listerror) |
| 598 |
|
if (listerror /= 0) then |
| 599 |
|
error = -1 |
| 600 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 605 |
|
|
| 606 |
|
list(nlist) = j |
| 607 |
|
|
| 608 |
< |
|
| 609 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 610 |
< |
! since the simulation distances were in molecular COMs: |
| 611 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 612 |
< |
d, rijsq) |
| 613 |
< |
else |
| 614 |
< |
dc(1:3) = d(1:3) |
| 615 |
< |
rcijsq = rijsq |
| 616 |
< |
endif |
| 617 |
< |
|
| 618 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 619 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 620 |
< |
|
| 621 |
< |
endif |
| 622 |
< |
enddo prepair_inner |
| 608 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 609 |
> |
atom1 = groupList(ia) |
| 610 |
> |
|
| 611 |
> |
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 612 |
> |
atom2 = groupList(jb) |
| 613 |
> |
|
| 614 |
> |
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
| 615 |
> |
|
| 616 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 617 |
> |
q(:,atom2), d_atm, ratmsq) |
| 618 |
> |
|
| 619 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 620 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 621 |
> |
u_l, A, f, t, pot) |
| 622 |
> |
|
| 623 |
> |
enddo prepair_inner |
| 624 |
> |
enddo |
| 625 |
> |
end if |
| 626 |
> |
enddo |
| 627 |
|
enddo |
| 628 |
+ |
point(nGroup) = nlist + 1 |
| 629 |
+ |
|
| 630 |
+ |
else !! (of update_check) |
| 631 |
|
|
| 630 |
– |
point(natoms) = nlist + 1 |
| 631 |
– |
|
| 632 |
– |
else !! (update) |
| 633 |
– |
|
| 632 |
|
! use the list to find the neighbors |
| 633 |
< |
do i = 1, natoms-1 |
| 633 |
> |
do i = 1, nGroup-1 |
| 634 |
|
JBEG = POINT(i) |
| 635 |
|
JEND = POINT(i+1) - 1 |
| 636 |
< |
! check thiat molecule i has neighbors |
| 636 |
> |
! check that group i has neighbors |
| 637 |
|
if (jbeg .le. jend) then |
| 638 |
|
|
| 639 |
|
do jnab = jbeg, jend |
| 640 |
|
j = list(jnab) |
| 641 |
|
|
| 642 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 643 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 644 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 645 |
< |
dc, rcijsq) |
| 646 |
< |
else |
| 647 |
< |
dc(1:3) = d(1:3) |
| 648 |
< |
rcijsq = rijsq |
| 649 |
< |
endif |
| 650 |
< |
|
| 651 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 652 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 653 |
< |
|
| 642 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 643 |
> |
atom1 = groupList(ia) |
| 644 |
> |
|
| 645 |
> |
do jb = groupStart(j), groupStart(j+1)-1 |
| 646 |
> |
atom2 = groupList(jb) |
| 647 |
> |
|
| 648 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 649 |
> |
q(:,atom2), d_atm, ratmsq) |
| 650 |
> |
|
| 651 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 652 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 653 |
> |
u_l, A, f, t, pot) |
| 654 |
> |
|
| 655 |
> |
enddo |
| 656 |
> |
enddo |
| 657 |
|
enddo |
| 658 |
|
endif |
| 659 |
|
enddo |
| 660 |
|
endif |
| 661 |
+ |
|
| 662 |
|
#endif |
| 663 |
+ |
|
| 664 |
|
!! Do rest of preforce calculations |
| 665 |
|
!! do necessary preforce calculations |
| 666 |
|
call do_preforce(nlocal,pot) |
| 668 |
|
update_nlist = .false. |
| 669 |
|
else |
| 670 |
|
!! See if we need to update neighbor lists for non pre-pair |
| 671 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 671 |
> |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 672 |
|
endif |
| 673 |
|
|
| 674 |
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 676 |
|
#ifdef IS_MPI |
| 677 |
|
|
| 678 |
|
if (update_nlist) then |
| 679 |
+ |
|
| 680 |
|
!! save current configuration, construct neighbor list, |
| 681 |
|
!! and calculate forces |
| 678 |
– |
call saveNeighborList(nlocal, q) |
| 682 |
|
|
| 683 |
+ |
call saveNeighborList(nGroup, q_group) |
| 684 |
+ |
|
| 685 |
|
neighborListSize = size(list) |
| 686 |
|
nlist = 0 |
| 687 |
|
|
| 688 |
< |
do i = 1, nrow |
| 684 |
< |
|
| 688 |
> |
do i = 1, nrow_group |
| 689 |
|
point(i) = nlist + 1 |
| 690 |
|
|
| 691 |
< |
inner: do j = 1, ncol |
| 691 |
> |
do j = 1, ncol_group |
| 692 |
|
|
| 693 |
< |
if (skipThisPair(i,j)) cycle inner |
| 693 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
| 694 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
| 695 |
|
|
| 696 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 692 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 693 |
< |
dc, rcijsq) |
| 694 |
< |
else |
| 695 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 696 |
< |
dc, rcijsq) |
| 697 |
< |
endif |
| 698 |
< |
|
| 699 |
< |
if (rcijsq < rlistsq) then |
| 700 |
< |
|
| 696 |
> |
if (rgrpsq < rlistsq) then |
| 697 |
|
nlist = nlist + 1 |
| 698 |
|
|
| 699 |
|
if (nlist > neighborListSize) then |
| 700 |
< |
call expandNeighborList(nlocal, listerror) |
| 700 |
> |
call expandNeighborList(nGroup, listerror) |
| 701 |
|
if (listerror /= 0) then |
| 702 |
|
error = -1 |
| 703 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 708 |
|
|
| 709 |
|
list(nlist) = j |
| 710 |
|
|
| 711 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 712 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 713 |
< |
d, rijsq) |
| 718 |
< |
else |
| 719 |
< |
d(1:3) = dc(1:3) |
| 720 |
< |
rijsq = rcijsq |
| 721 |
< |
endif |
| 711 |
> |
vab = 0.0d0 |
| 712 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 713 |
> |
in_switching_region) |
| 714 |
|
|
| 715 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 716 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 717 |
< |
|
| 718 |
< |
endif |
| 719 |
< |
enddo inner |
| 715 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 716 |
> |
atom1 = groupList(ia) |
| 717 |
> |
|
| 718 |
> |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 719 |
> |
atom2 = groupList(jb) |
| 720 |
> |
|
| 721 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
| 722 |
> |
|
| 723 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 724 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 725 |
> |
|
| 726 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 727 |
> |
do_pot, do_stress, & |
| 728 |
> |
u_l, A, f, t, pot_local, vpair) |
| 729 |
> |
|
| 730 |
> |
vab = vab + vpair |
| 731 |
> |
enddo inner |
| 732 |
> |
enddo |
| 733 |
> |
|
| 734 |
> |
if (in_switching_region) then |
| 735 |
> |
swderiv = vab*dswdr/rgrp |
| 736 |
> |
|
| 737 |
> |
do ia=groupStart(i), groupStart(i+1)-1 |
| 738 |
> |
atom1=groupList(ia) |
| 739 |
> |
mf = mfact(atom1) |
| 740 |
> |
f_Row(1,atom1) = f_Row(1,atom1) - swderiv*d_grp(1)*mf |
| 741 |
> |
f_Row(2,atom1) = f_Row(2,atom1) - swderiv*d_grp(2)*mf |
| 742 |
> |
f_Row(3,atom1) = f_Row(3,atom1) - swderiv*d_grp(3)*mf |
| 743 |
> |
enddo |
| 744 |
> |
|
| 745 |
> |
do jb=groupStart(j), groupStart(j+1)-1 |
| 746 |
> |
atom2=groupList(jb) |
| 747 |
> |
mf = mfact(atom2) |
| 748 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + swderiv*d_grp(1)*mf |
| 749 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + swderiv*d_grp(2)*mf |
| 750 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + swderiv*d_grp(3)*mf |
| 751 |
> |
enddo |
| 752 |
> |
endif |
| 753 |
> |
|
| 754 |
> |
end if |
| 755 |
> |
enddo |
| 756 |
|
enddo |
| 757 |
+ |
point(nrow_group + 1) = nlist + 1 |
| 758 |
|
|
| 730 |
– |
point(nrow + 1) = nlist + 1 |
| 731 |
– |
|
| 759 |
|
else !! (of update_check) |
| 760 |
|
|
| 761 |
|
! use the list to find the neighbors |
| 762 |
< |
do i = 1, nrow |
| 762 |
> |
do i = 1, nrow_group |
| 763 |
|
JBEG = POINT(i) |
| 764 |
|
JEND = POINT(i+1) - 1 |
| 765 |
< |
! check thiat molecule i has neighbors |
| 765 |
> |
! check that group i has neighbors |
| 766 |
|
if (jbeg .le. jend) then |
| 767 |
|
|
| 768 |
|
do jnab = jbeg, jend |
| 769 |
|
j = list(jnab) |
| 770 |
+ |
|
| 771 |
+ |
call get_interatomic_vector(q_group_Row(:,i), & |
| 772 |
+ |
q_group_Col(:,j), d_grp, rgrpsq) |
| 773 |
|
|
| 774 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 775 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 776 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 747 |
< |
dc, rcijsq) |
| 748 |
< |
else |
| 749 |
< |
dc(1:3) = d(1:3) |
| 750 |
< |
rcijsq = rijsq |
| 751 |
< |
endif |
| 774 |
> |
vab = 0.0d0 |
| 775 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 776 |
> |
in_switching_region) |
| 777 |
|
|
| 778 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 779 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 778 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 779 |
> |
atom1 = groupList(ia) |
| 780 |
> |
|
| 781 |
> |
do jb = groupStart(j), groupStart(j+1)-1 |
| 782 |
> |
atom2 = groupList(jb) |
| 783 |
> |
|
| 784 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 785 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 786 |
> |
|
| 787 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 788 |
> |
do_pot, do_stress, & |
| 789 |
> |
u_l, A, f, t, pot_local, vpair) |
| 790 |
> |
|
| 791 |
> |
vab = vab + vpair |
| 792 |
> |
|
| 793 |
> |
enddo |
| 794 |
> |
enddo |
| 795 |
|
|
| 796 |
+ |
if (in_switching_region) then |
| 797 |
+ |
swderiv = vab*dswdr/rgrp |
| 798 |
+ |
|
| 799 |
+ |
do ia=groupStart(i), groupStart(i+1)-1 |
| 800 |
+ |
atom1=groupList(ia) |
| 801 |
+ |
mf = mfact(atom1) |
| 802 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) - swderiv*d_grp(1)*mf |
| 803 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) - swderiv*d_grp(2)*mf |
| 804 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) - swderiv*d_grp(3)*mf |
| 805 |
+ |
enddo |
| 806 |
+ |
|
| 807 |
+ |
do jb=groupStart(j), groupStart(j+1)-1 |
| 808 |
+ |
atom2=groupList(jb) |
| 809 |
+ |
mf = mfact(atom2) |
| 810 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) + swderiv*d_grp(1)*mf |
| 811 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) + swderiv*d_grp(2)*mf |
| 812 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) + swderiv*d_grp(3)*mf |
| 813 |
+ |
enddo |
| 814 |
+ |
endif |
| 815 |
+ |
|
| 816 |
|
enddo |
| 817 |
|
endif |
| 818 |
|
enddo |
| 819 |
|
endif |
| 820 |
|
|
| 821 |
|
#else |
| 822 |
< |
|
| 822 |
> |
|
| 823 |
|
if (update_nlist) then |
| 824 |
|
|
| 825 |
< |
! save current configuration, contruct neighbor list, |
| 826 |
< |
! and calculate forces |
| 767 |
< |
call saveNeighborList(natoms, q) |
| 825 |
> |
!! save current configuration, construct neighbor list, |
| 826 |
> |
!! and calculate forces |
| 827 |
|
|
| 828 |
+ |
call saveNeighborList(nGroup, q_group) |
| 829 |
+ |
|
| 830 |
|
neighborListSize = size(list) |
| 831 |
+ |
nlist = 0 |
| 832 |
|
|
| 833 |
< |
nlist = 0 |
| 772 |
< |
|
| 773 |
< |
do i = 1, natoms-1 |
| 833 |
> |
do i = 1, nGroup-1 |
| 834 |
|
point(i) = nlist + 1 |
| 835 |
|
|
| 836 |
< |
inner: do j = i+1, natoms |
| 836 |
> |
do j = i+1, nGroup |
| 837 |
|
|
| 838 |
< |
if (skipThisPair(i,j)) cycle inner |
| 838 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 839 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 840 |
|
|
| 841 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 781 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 782 |
< |
dc, rcijsq) |
| 783 |
< |
else |
| 784 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 785 |
< |
dc, rcijsq) |
| 786 |
< |
endif |
| 787 |
< |
|
| 788 |
< |
if (rcijsq < rlistsq) then |
| 789 |
< |
|
| 841 |
> |
if (rgrpsq < rlistsq) then |
| 842 |
|
nlist = nlist + 1 |
| 843 |
|
|
| 844 |
|
if (nlist > neighborListSize) then |
| 845 |
< |
call expandNeighborList(natoms, listerror) |
| 845 |
> |
call expandNeighborList(nGroup, listerror) |
| 846 |
|
if (listerror /= 0) then |
| 847 |
|
error = -1 |
| 848 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 852 |
|
endif |
| 853 |
|
|
| 854 |
|
list(nlist) = j |
| 855 |
+ |
|
| 856 |
+ |
vab = 0.0d0 |
| 857 |
+ |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 858 |
+ |
in_switching_region) |
| 859 |
|
|
| 860 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 861 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 862 |
< |
d, rijsq) |
| 863 |
< |
else |
| 864 |
< |
d(1:3) = dc(1:3) |
| 865 |
< |
rijsq = rcijsq |
| 860 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 861 |
> |
atom1 = groupList(ia) |
| 862 |
> |
|
| 863 |
> |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 864 |
> |
atom2 = groupList(jb) |
| 865 |
> |
|
| 866 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
| 867 |
> |
|
| 868 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 869 |
> |
q(:,atom2), d_atm, ratmsq) |
| 870 |
> |
|
| 871 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 872 |
> |
do_pot, do_stress, & |
| 873 |
> |
u_l, A, f, t, pot, vpair) |
| 874 |
> |
|
| 875 |
> |
vab = vab + vpair |
| 876 |
> |
|
| 877 |
> |
enddo inner |
| 878 |
> |
enddo |
| 879 |
> |
|
| 880 |
> |
if (in_switching_region) then |
| 881 |
> |
swderiv = vab*dswdr/rgrp |
| 882 |
> |
do ia=groupStart(i), groupStart(i+1)-1 |
| 883 |
> |
atom1=groupList(ia) |
| 884 |
> |
mf = mfact(atom1) |
| 885 |
> |
f(1,atom1) = f(1,atom1) - swderiv*d_grp(1)*mf |
| 886 |
> |
f(2,atom1) = f(2,atom1) - swderiv*d_grp(2)*mf |
| 887 |
> |
f(3,atom1) = f(3,atom1) - swderiv*d_grp(3)*mf |
| 888 |
> |
enddo |
| 889 |
> |
|
| 890 |
> |
do jb=groupStart(j), groupStart(j+1)-1 |
| 891 |
> |
atom2=groupList(jb) |
| 892 |
> |
mf = mfact(atom2) |
| 893 |
> |
f(1,atom2) = f(1,atom2) + swderiv*d_grp(1)*mf |
| 894 |
> |
f(2,atom2) = f(2,atom2) + swderiv*d_grp(2)*mf |
| 895 |
> |
f(3,atom2) = f(3,atom2) + swderiv*d_grp(3)*mf |
| 896 |
> |
enddo |
| 897 |
|
endif |
| 898 |
< |
|
| 899 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 900 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 814 |
< |
|
| 815 |
< |
endif |
| 816 |
< |
enddo inner |
| 898 |
> |
|
| 899 |
> |
end if |
| 900 |
> |
enddo |
| 901 |
|
enddo |
| 902 |
+ |
point(nGroup) = nlist + 1 |
| 903 |
|
|
| 904 |
< |
point(natoms) = nlist + 1 |
| 904 |
> |
else !! (of update_check) |
| 905 |
|
|
| 821 |
– |
else !! (update) |
| 822 |
– |
|
| 906 |
|
! use the list to find the neighbors |
| 907 |
< |
do i = 1, natoms-1 |
| 907 |
> |
do i = 1, nGroup-1 |
| 908 |
|
JBEG = POINT(i) |
| 909 |
|
JEND = POINT(i+1) - 1 |
| 910 |
< |
! check thiat molecule i has neighbors |
| 910 |
> |
! check that group i has neighbors |
| 911 |
|
if (jbeg .le. jend) then |
| 912 |
|
|
| 913 |
|
do jnab = jbeg, jend |
| 914 |
|
j = list(jnab) |
| 915 |
|
|
| 916 |
+ |
call get_interatomic_vector(q_group(:,i), & |
| 917 |
+ |
q_group(:,j), d_grp, rgrpsq) |
| 918 |
|
|
| 919 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 920 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 921 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 922 |
< |
dc, rcijsq) |
| 923 |
< |
else |
| 924 |
< |
dc(1:3) = d(1:3) |
| 925 |
< |
rcijsq = rijsq |
| 926 |
< |
endif |
| 927 |
< |
|
| 928 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 929 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 919 |
> |
vab = 0.0d0 |
| 920 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 921 |
> |
in_switching_region) |
| 922 |
> |
|
| 923 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
| 924 |
> |
atom1 = groupList(ia) |
| 925 |
> |
|
| 926 |
> |
do jb = groupStart(j), groupStart(j+1)-1 |
| 927 |
> |
atom2 = groupList(jb) |
| 928 |
> |
|
| 929 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 930 |
> |
q(:,atom2), d_atm, ratmsq) |
| 931 |
> |
|
| 932 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 933 |
> |
do_pot, do_stress, & |
| 934 |
> |
u_l, A, f, t, pot, vpair) |
| 935 |
> |
|
| 936 |
> |
vab = vab + vpair |
| 937 |
> |
|
| 938 |
> |
enddo |
| 939 |
> |
enddo |
| 940 |
|
|
| 941 |
+ |
if (in_switching_region) then |
| 942 |
+ |
swderiv = vab*dswdr/rgrp |
| 943 |
+ |
|
| 944 |
+ |
do ia=groupStart(i), groupStart(i+1)-1 |
| 945 |
+ |
atom1=groupList(ia) |
| 946 |
+ |
mf = mfact(atom1) |
| 947 |
+ |
f(1,atom1) = f(1,atom1) - swderiv*d_grp(1)*mf |
| 948 |
+ |
f(2,atom1) = f(2,atom1) - swderiv*d_grp(2)*mf |
| 949 |
+ |
f(3,atom1) = f(3,atom1) - swderiv*d_grp(3)*mf |
| 950 |
+ |
enddo |
| 951 |
+ |
|
| 952 |
+ |
do jb=groupStart(j), groupStart(j+1)-1 |
| 953 |
+ |
atom2=groupList(jb) |
| 954 |
+ |
mf = mfact(atom2) |
| 955 |
+ |
f(1,atom2) = f(1,atom2) + swderiv*d_grp(1)*mf |
| 956 |
+ |
f(2,atom2) = f(2,atom2) + swderiv*d_grp(2)*mf |
| 957 |
+ |
f(3,atom2) = f(3,atom2) + swderiv*d_grp(3)*mf |
| 958 |
+ |
enddo |
| 959 |
+ |
endif |
| 960 |
|
enddo |
| 961 |
|
endif |
| 962 |
|
enddo |
| 963 |
|
endif |
| 964 |
< |
|
| 964 |
> |
|
| 965 |
|
#endif |
| 966 |
|
|
| 967 |
|
! phew, done with main loop. |
| 970 |
|
#ifdef PROFILE |
| 971 |
|
call cpu_time(forceTimeFinal) |
| 972 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 973 |
< |
#endif |
| 973 |
> |
#endif |
| 974 |
|
|
| 861 |
– |
|
| 975 |
|
#ifdef IS_MPI |
| 976 |
|
!!distribute forces |
| 977 |
|
|
| 1017 |
|
do i = 1, nlocal |
| 1018 |
|
pot_local = pot_local + pot_Temp(i) |
| 1019 |
|
enddo |
| 1020 |
< |
|
| 1020 |
> |
|
| 1021 |
|
endif |
| 1022 |
|
#endif |
| 1023 |
|
|
| 1090 |
|
|
| 1091 |
|
|
| 1092 |
|
end subroutine do_force_loop |
| 1093 |
+ |
|
| 1094 |
|
|
| 1095 |
< |
subroutine do_pair(i, j, rijsq, d, rcijsq, dc, mfact, do_pot, do_stress, & |
| 1096 |
< |
u_l, A, f, t, pot) |
| 1095 |
> |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, do_stress, & |
| 1096 |
> |
u_l, A, f, t, pot, vpair) |
| 1097 |
|
|
| 1098 |
< |
real( kind = dp ) :: pot |
| 1098 |
> |
real( kind = dp ) :: pot, vpair, sw |
| 1099 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1100 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1101 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 1104 |
|
|
| 1105 |
|
logical, intent(inout) :: do_pot, do_stress |
| 1106 |
|
integer, intent(in) :: i, j |
| 1107 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 1108 |
< |
real ( kind = dp ) :: r, rc |
| 1109 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1107 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
| 1108 |
> |
real ( kind = dp ) :: r |
| 1109 |
> |
real ( kind = dp ), intent(inout) :: d(3) |
| 1110 |
|
integer :: me_i, me_j |
| 1111 |
|
|
| 1112 |
|
r = sqrt(rijsq) |
| 999 |
– |
if (SIM_uses_molecular_cutoffs) then |
| 1000 |
– |
rc = sqrt(rcijsq) |
| 1001 |
– |
else |
| 1002 |
– |
rc = r |
| 1003 |
– |
endif |
| 1113 |
|
|
| 1005 |
– |
|
| 1114 |
|
#ifdef IS_MPI |
| 1115 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 1116 |
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 1125 |
|
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 1126 |
|
|
| 1127 |
|
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 1128 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 1128 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1129 |
> |
do_stress) |
| 1130 |
|
endif |
| 1131 |
|
|
| 1132 |
|
endif |
| 1134 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 1135 |
|
|
| 1136 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 1137 |
< |
call do_charge_pair(i, j, d, r, rijsq, dc, rc, rcijsq, mfact, & |
| 1138 |
< |
pot, f, do_pot, do_stress, SIM_uses_molecular_cutoffs) |
| 1137 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1138 |
> |
do_stress) |
| 1139 |
|
endif |
| 1140 |
|
|
| 1141 |
|
endif |
| 1143 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1144 |
|
|
| 1145 |
|
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 1146 |
< |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 1146 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 1147 |
|
do_pot, do_stress) |
| 1148 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1149 |
|
call accumulate_rf(i, j, r, u_l) |
| 1156 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1157 |
|
|
| 1158 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 1159 |
< |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 1159 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, pot, A, f, t, & |
| 1160 |
|
do_pot, do_stress) |
| 1161 |
|
endif |
| 1162 |
|
|
| 1166 |
|
if (FF_uses_GB .and. SIM_uses_GB) then |
| 1167 |
|
|
| 1168 |
|
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 1169 |
< |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 1169 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 1170 |
|
do_pot, do_stress) |
| 1171 |
|
endif |
| 1172 |
|
|
| 1175 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1176 |
|
|
| 1177 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 1178 |
< |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 1178 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, pot, f, & |
| 1179 |
> |
do_pot, do_stress) |
| 1180 |
|
endif |
| 1181 |
|
|
| 1182 |
|
endif |
| 1183 |
< |
|
| 1183 |
> |
|
| 1184 |
|
end subroutine do_pair |
| 1075 |
– |
|
| 1076 |
– |
|
| 1185 |
|
|
| 1186 |
|
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 1187 |
|
do_pot, do_stress, u_l, A, f, t, pot) |
| 1307 |
|
q_Row = 0.0_dp |
| 1308 |
|
q_Col = 0.0_dp |
| 1309 |
|
|
| 1310 |
< |
qcom_Row = 0.0_dp |
| 1311 |
< |
qcom_Col = 0.0_dp |
| 1310 |
> |
q_group_Row = 0.0_dp |
| 1311 |
> |
q_group_Col = 0.0_dp |
| 1312 |
|
|
| 1313 |
|
u_l_Row = 0.0_dp |
| 1314 |
|
u_l_Col = 0.0_dp |
