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Searched refs:ub_cube (Results 1 – 18 of 18) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmm_collocate_potential.F92 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
94 yub = MIN(bo(2, 2), cubecenter(2) + ub_cube(2))
96 xub = MIN(bo(2, 1), cubecenter(1) + ub_cube(1))
124 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
126 yub = MIN(bo(2, 2), cubecenter(2) + ub_cube(2))
128 xub = MIN(bo(2, 1), cubecenter(1) + ub_cube(1))
216 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
218 yub = MIN(bo(2, 2), cubecenter(2) + ub_cube(2))
220 xub = MIN(bo(2, 1), cubecenter(1) + ub_cube(1))
251 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
[all …]
H A Dxray_diffraction.F834 ub_cube(:) = pw%pw_grid%bounds(2, :)
837 ub_cube_max = MAXVAL(ub_cube(:))
851 DO ig = lb_cube(i), ub_cube(i)
857 DO ig = lb_cube(i), ub_cube(i)
864 DO ig = lb_cube(i), ub_cube(i)
871 DO ig = lb_cube(i), ub_cube(i)
879 DO ig = lb_cube(i), ub_cube(i)
889 DO ig = lb_cube(i), ub_cube(i)
905 DO ig = lb_cube(i), ub_cube(i)
912 DO ig = lb_cube(i), ub_cube(i)
[all …]
H A Dtask_list_methods.F568 lb_cube, ub_cube)
655 CALL return_cube_nonortho(cube_info, radius, lb_cube, ub_cube, rp)
657 extent(:) = ub_cube(:) - lb_cube(:)
659 ub_cube(:) = extent(:)/2
678 INTEGER FUNCTION cost_model(lb_cube, ub_cube, fraction, lmax, is_ortho)
679 INTEGER, DIMENSION(3), INTENT(IN) :: lb_cube, ub_cube local
687 cmax = MAXVAL(((ub_cube - lb_cube) + 1)/2)
771 … ntasks=ntasks, tasks=tasks, lb_cube=lb_cube, ub_cube=ub_cube, added_tasks=added_tasks)
786 cost = cost_model(lb_cube, ub_cube, tfraction, lmax, is_ortho)
2396 lb_cube, ub_cube, added_tasks) argument
[all …]
H A Dqs_linres_current.F1312 INTEGER, DIMENSION(3) :: cubecenter, lb_cube, ng, ub_cube local
1341 CALL return_cube(cube_info, radius, lb_cube, ub_cube, sphere_bounds)
1342 cmax = MAXVAL(ub_cube)
1362 length = MIN(ub_cube(i), ng(i) - offset) - start
1366 IF (start + length .GE. ub_cube(i)) EXIT
1373 … IF (ub_cube(i) + offset > UBOUND(grid, i) .OR. lb_cube(i) + offset < LBOUND(grid, i)) THEN
1376 DO ig = lb_cube(i), ub_cube(i)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmm_collocate_potential.F92 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
94 yub = MIN(bo(2, 2), cubecenter(2) + ub_cube(2))
96 xub = MIN(bo(2, 1), cubecenter(1) + ub_cube(1))
124 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
126 yub = MIN(bo(2, 2), cubecenter(2) + ub_cube(2))
128 xub = MIN(bo(2, 1), cubecenter(1) + ub_cube(1))
216 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
218 yub = MIN(bo(2, 2), cubecenter(2) + ub_cube(2))
220 xub = MIN(bo(2, 1), cubecenter(1) + ub_cube(1))
251 zub = MIN(bo(2, 3), cubecenter(3) + ub_cube(3))
[all …]
H A Dtask_list_methods.F541 lb_cube, ub_cube)
628 CALL return_cube_nonortho(cube_info, radius, lb_cube, ub_cube, rp)
630 extent(:) = ub_cube(:) - lb_cube(:)
632 ub_cube(:) = extent(:)/2
651 INTEGER FUNCTION cost_model(lb_cube, ub_cube, fraction, lmax, is_ortho)
652 INTEGER, DIMENSION(3), INTENT(IN) :: lb_cube, ub_cube local
660 cmax = MAXVAL(((ub_cube - lb_cube) + 1)/2)
749 … ntasks=ntasks, tasks=tasks, lb_cube=lb_cube, ub_cube=ub_cube, added_tasks=added_tasks)
768 cost = cost_model(lb_cube, ub_cube, tfraction, lmax, is_ortho)
2543 lb_cube, ub_cube, added_tasks) argument
[all …]
H A Dqs_collocate_density.F3187 cmax = MAXVAL(ub_cube)
3220 DO ig = lb_cube(i), ub_cube(i)
3807 ub_cube(:) = pw%pw_grid%bounds(2, :)
3810 ub_cube_max = MAXVAL(ub_cube(:))
3824 DO ig = lb_cube(i), ub_cube(i)
3830 DO ig = lb_cube(i), ub_cube(i)
3837 DO ig = lb_cube(i), ub_cube(i)
3844 DO ig = lb_cube(i), ub_cube(i)
3852 DO ig = lb_cube(i), ub_cube(i)
3878 DO ig = lb_cube(i), ub_cube(i)
[all …]
H A Dqs_integrate_potential_low.F139 ub_cube local
374 CALL return_cube(cube_info, radius, lb_cube, ub_cube, sphere_bounds)
375 cmax = MAXVAL(ub_cube)
391 ub_cube_max = MAXVAL(ub_cube(:))
400 length = MIN(ub_cube(i), ng(i) - offset) - start
404 IF (start + length .GE. ub_cube(i)) EXIT
411 … IF (ub_cube(i) + offset > UBOUND(grid, i) .OR. lb_cube(i) + offset < LBOUND(grid, i)) THEN
414 DO ig = lb_cube(i), ub_cube(i)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/autotune_grid/
H A Dcube_utils.F23 INTEGER, POINTER :: ub_cube(:,:) component
34 SUBROUTINE return_cube(info,radius,lb_cube,ub_cube,sphere_bounds) argument
37 INTEGER :: lb_cube(3), ub_cube(3) local
47 ub_cube(:) = info%ub_cube(:,imr)
64 DEALLOCATE (info%ub_cube,STAT=istat)
107 NULLIFY(info%lb_cube,info%ub_cube,&
109 ALLOCATE(info%lb_cube(3,imr),info%ub_cube(3,imr), &
163 info%ub_cube(:,i)=1-info%lb_cube(:,i)
165 cmax=MAXVAL(info%ub_cube)
H A Dqs_collocate_density.F92 ub_cube local
166 CALL return_cube(cube_info,radius,lb_cube,ub_cube,sphere_bounds)
189 length=MIN(ub_cube(i),ng(i)-offset)-start
193 IF (start+length.GE.ub_cube(i)) EXIT
200 DO ig=lb_cube(i),ub_cube(i)
H A Dqs_integrate_potential.F78 ub_cube local
155 CALL return_cube(cube_info,radius,lb_cube,ub_cube,sphere_bounds)
179 length=MIN(ub_cube(i),ng(i)-offset)-start
183 IF (start+length.GE.ub_cube(i)) EXIT
190 DO ig=lb_cube(i),ub_cube(i)
/dports/science/cp2k-data/cp2k-7.1.0/tools/autotune_grid/
H A Dcube_utils.F23 INTEGER, POINTER :: ub_cube(:,:) component
34 SUBROUTINE return_cube(info,radius,lb_cube,ub_cube,sphere_bounds) argument
37 INTEGER :: lb_cube(3), ub_cube(3) local
47 ub_cube(:) = info%ub_cube(:,imr)
64 DEALLOCATE (info%ub_cube,STAT=istat)
107 NULLIFY(info%lb_cube,info%ub_cube,&
109 ALLOCATE(info%lb_cube(3,imr),info%ub_cube(3,imr), &
163 info%ub_cube(:,i)=1-info%lb_cube(:,i)
165 cmax=MAXVAL(info%ub_cube)
H A Dqs_collocate_density.F92 ub_cube local
166 CALL return_cube(cube_info,radius,lb_cube,ub_cube,sphere_bounds)
189 length=MIN(ub_cube(i),ng(i)-offset)-start
193 IF (start+length.GE.ub_cube(i)) EXIT
200 DO ig=lb_cube(i),ub_cube(i)
H A Dqs_integrate_potential.F78 ub_cube local
155 CALL return_cube(cube_info,radius,lb_cube,ub_cube,sphere_bounds)
179 length=MIN(ub_cube(i),ng(i)-offset)-start
183 IF (start+length.GE.ub_cube(i)) EXIT
190 DO ig=lb_cube(i),ub_cube(i)
/dports/science/cp2k-data/cp2k-7.1.0/src/pw/
H A Dcube_utils.F44 INTEGER, POINTER :: ub_cube(:, :) component
141 SUBROUTINE return_cube(info, radius, lb_cube, ub_cube, sphere_bounds) argument
145 INTEGER :: lb_cube(3), ub_cube(3) local
164 ub_cube(:) = info%ub_cube(:, imr)
198 DEALLOCATE (info%ub_cube)
241 NULLIFY (info%lb_cube, info%ub_cube, &
264 ALLOCATE (info%lb_cube(3, imr), info%ub_cube(3, imr), &
317 info%ub_cube(:, i) = 1 - info%lb_cube(:, i)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/
H A Dcube_utils.F44 INTEGER, POINTER :: ub_cube(:, :) component
141 SUBROUTINE return_cube(info, radius, lb_cube, ub_cube, sphere_bounds) argument
145 INTEGER :: lb_cube(3), ub_cube(3) local
164 ub_cube(:) = info%ub_cube(:, imr)
198 DEALLOCATE (info%ub_cube)
241 NULLIFY (info%lb_cube, info%ub_cube, &
264 ALLOCATE (info%lb_cube(3, imr), info%ub_cube(3, imr), &
317 info%ub_cube(:, i) = 1 - info%lb_cube(:, i)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/
H A Dgrid_collocate.F424 INTEGER, DIMENSION(3) :: cubecenter, lb_cube, ng, ub_cube local
606 CALL return_cube(cube_info, radius, lb_cube, ub_cube, sphere_bounds)
607 cmax = MAXVAL(ub_cube)
626 length = MIN(ub_cube(i), ng(i) - offset) - start
630 IF (start + length .GE. ub_cube(i)) EXIT
637 … IF (ub_cube(i) + offset > UBOUND(grid, i) .OR. lb_cube(i) + offset < LBOUND(grid, i)) THEN
640 DO ig = lb_cube(i), ub_cube(i)
H A Dgrid_integrate.F131 ub_cube local
329 CALL return_cube(cube_info, radius, lb_cube, ub_cube, sphere_bounds)
330 cmax = MAXVAL(ub_cube)
346 ub_cube_max = MAXVAL(ub_cube(:))
355 length = MIN(ub_cube(i), ng(i) - offset) - start
359 IF (start + length .GE. ub_cube(i)) EXIT
366 … IF (ub_cube(i) + offset > UBOUND(grid, i) .OR. lb_cube(i) + offset < LBOUND(grid, i)) THEN
369 DO ig = lb_cube(i), ub_cube(i)