GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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grid_mod.f90 File Reference

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.