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GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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Data Types | |
| interface | bvalu |
| interface | intrv |
Functions/Subroutines | |
| subroutine, public | map_knots_to_grid (knots, order, last_bspline, r, rmat_radius, bspline_start_end_r) |
| Find the indices mapping the start and end of each B-spline to the (quadrature) points r. For a B-spline with index ind which doesn't overlap with the quadrature grid the values in bspline_start_end_r are: bspline_start_end_r(1,ind) = 0, bspline_start_end_r(3,ind) = -1. The value in bspline_start_end_r(2,ind) is the end-point of the B-spline adjusted so that it is never larger than the point corresponding to the R-matrix radius. | |
| subroutine, public bspline_base_gbl::map_knots_to_grid | ( | real(kind=cfp), dimension(:), intent(in) | knots, |
| integer, intent(in) | order, | ||
| integer, intent(in) | last_bspline, | ||
| real(kind=cfp), dimension(:), intent(in) | r, | ||
| real(kind=cfp), intent(in) | rmat_radius, | ||
| integer, dimension(:,:), allocatable | bspline_start_end_r ) |
Find the indices mapping the start and end of each B-spline to the (quadrature) points r. For a B-spline with index ind which doesn't overlap with the quadrature grid the values in bspline_start_end_r are: bspline_start_end_r(1,ind) = 0, bspline_start_end_r(3,ind) = -1. The value in bspline_start_end_r(2,ind) is the end-point of the B-spline adjusted so that it is never larger than the point corresponding to the R-matrix radius.
