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GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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Data Types | |
| type | grid_gbl::grid_r1_r2_obj |
Modules | |
| module | grid_gbl |
Functions/Subroutines | |
| subroutine, public | grid_gbl::radial_grid (centers, r_min, r_max, bspline_grid, delta_cgto_grid, x, w, n_points, r_points, weights, n_total_points) |
| Determines the radial grid needed to describe, integrals involving the CGTO and the B-splines on the given grid. | |
| subroutine, public | grid_gbl::radial_grid_CGTO_pair (cgto_a, cgto_b, r_min, r_max, x, w, n_points, delta_cgto_grid, r_points, weights, n_total_points) |
Variables | |
| type(grid_r1_r2_obj), public | grid_gbl::grid_r1_r2 |
| Grid that is used for various calculations. | |