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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 | bspline_grid_gbl::bspline_grid_obj |
| Parameters of the B-spline orbital. The intention is that the user declares this type in the main progam and specifies: A, B, C, order, l,m and ind, no_bps. This object can then be passed to bspl_functioninit, which checks the parameters and initializes the parameters in the particular bspl_function. The default values of some of the variables below have been chosen so that an error will be triggered by the member procedure check if they have not been set to meaningful values. More... | |
Modules | |
| module | bspline_grid_gbl |
Functions/Subroutines | |
| integer function | bspline_grid_gbl::check (this) |
| subroutine, public | bspline_grid_gbl::read_BTO (bspline_grid, l, bspline_index, number_of_functions, norm, non_zero_at_boundary, lunit, posit, pos_after_rw, version) |
| subroutine, public | bspline_grid_gbl::write_BTO (bspline_grid, l, bspline_index, number_of_functions, norm, non_zero_at_boundary, lunit, posit, pos_after_rw) |
| subroutine, public | bspline_grid_gbl::print_BTO (bspline_grid, l, bspline_index, number_of_functions, norm, non_zero_at_boundary) |