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| pure integer function, public | realspace_grid_types::rs_grid_locate_rank (rs_desc, rank_in, shift) |
| | returns the 1D rank of the task which is a cartesian shift away from 1D rank rank_in only possible if rs_grid is a distributed grid More...
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| subroutine, public | realspace_grid_types::rs_grid_create_descriptor (desc, pw_grid, input_settings, border_points) |
| | Determine the setup of real space grids - this is divided up into the creation of a descriptor and the actual grid itself (see rs_grid_create) More...
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| subroutine, public | realspace_grid_types::rs_grid_create (rs, desc) |
| | ... More...
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| pure subroutine, public | realspace_grid_types::rs_grid_reorder_ranks (desc, real2virtual) |
| | Defines a new ordering of ranks on this realspace grid, recalculating the data bounds and reallocating the grid. As a result, each MPI process now has a real rank (i.e., its rank in the MPI communicator from the pw grid) and a virtual rank (the rank of the process where the data now owned by this process would reside in an ordinary cartesian distribution). NB. Since the grid size required may change, the caller should be sure to release and recreate the corresponding rs_grids The descreal2virtual and descvirtual2real arrays can be used to map a physical rank to the 'rank' of data owned by that process and vice versa. More...
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| subroutine, public | realspace_grid_types::rs_grid_print (rs, iounit) |
| | Print information on grids to output. More...
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| subroutine, public | realspace_grid_types::transfer_rs2pw (rs, pw) |
| | ... More...
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| subroutine, public | realspace_grid_types::transfer_pw2rs (rs, pw) |
| | ... More...
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| subroutine, public | realspace_grid_types::rs_grid_zero (rs) |
| | Initialize grid to zero. More...
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| subroutine, public | realspace_grid_types::rs_grid_mult_and_add (rs1, rs2, rs3, scalar) |
| | rs1(i) = rs1(i) + rs2(i)*rs3(i) More...
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| subroutine, public | realspace_grid_types::rs_grid_set_box (pw_grid, rs) |
| | Set box matrix info for real space grid This is needed for variable cell simulations. More...
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| subroutine, public | realspace_grid_types::rs_grid_retain_descriptor (rs_desc) |
| | retains the given rs grid descriptor (see doc/ReferenceCounting.html) More...
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| subroutine, public | realspace_grid_types::rs_grid_release (rs_grid) |
| | releases the given rs grid (see doc/ReferenceCounting.html) More...
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| subroutine, public | realspace_grid_types::rs_grid_release_descriptor (rs_desc) |
| | releases the given rs grid descriptor (see doc/ReferenceCounting.html) More...
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| integer function, public | realspace_grid_types::rs_grid_max_ngpts (desc) |
| | returns the maximum number of points in the local grid of any process to account for the case where the grid may later be reordered More...
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| pure logical function, public | realspace_grid_types::map_gaussian_here (rs_grid, h_inv, ra, offset, group_size, my_pos) |
| | ... More...
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1.9.1