/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mm_collocate_potential.F | 92 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 …]
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H A D | xray_diffraction.F | 834 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 …]
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H A D | task_list_methods.F | 568 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 …]
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H A D | qs_linres_current.F | 1312 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mm_collocate_potential.F | 92 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 …]
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H A D | task_list_methods.F | 541 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 …]
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H A D | qs_collocate_density.F | 3187 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 …]
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H A D | qs_integrate_potential_low.F | 139 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/autotune_grid/ |
H A D | cube_utils.F | 23 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)
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H A D | qs_collocate_density.F | 92 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)
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H A D | qs_integrate_potential.F | 78 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)
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/dports/science/cp2k-data/cp2k-7.1.0/tools/autotune_grid/ |
H A D | cube_utils.F | 23 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)
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H A D | qs_collocate_density.F | 92 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)
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H A D | qs_integrate_potential.F | 78 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/pw/ |
H A D | cube_utils.F | 44 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/ |
H A D | cube_utils.F | 44 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/ |
H A D | grid_collocate.F | 424 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)
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H A D | grid_integrate.F | 131 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)
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