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GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis
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Modules | |
| module | free_scattering_gbl |
Functions/Subroutines | |
| subroutine, public | free_scattering_gbl::free_scattering (mo_integral_storage, molecular_orbital_basis, a, min_energy, max_energy, nE) |
| Performs the free potential scattering given the location of the transformed overlap and kinetic energy integrals, orbital basis set and R-matrix radius. More... | |
| subroutine | free_scattering_gbl::calc_rmat_e (rmatrix, e, a0, u, ek, n, n_chan) |
| subroutine | free_scattering_gbl::bessel (r, p, nu, nufrac, j, dj, y, dy) |
1.8.20