GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis
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Functions/Subroutines | |
real(kind=cfp) function | normalize (this, ind) |
subroutine | read (this, lunit, posit, pos_after_rw) |
subroutine, public | read_BTO (bspline_grid, l, bspline_index, number_of_functions, norm, non_zero_at_boundary, lunit, posit, pos_after_rw) |
subroutine, public | write_BTO (bspline_grid, l, bspline_index, number_of_functions, norm, non_zero_at_boundary, lunit, posit, pos_after_rw) |
subroutine, public | print_BTO (bspline_grid, l, bspline_index, number_of_functions, norm, non_zero_at_boundary) |
real(kind=cfp) function bspline_grid_gbl::normalize | ( | class(bspline_grid_obj) | this, |
integer, intent(in) | ind | ||
) |
subroutine, public bspline_grid_gbl::print_BTO | ( | class(bspline_grid_obj) | bspline_grid, |
integer, intent(in) | l, | ||
integer, intent(in) | bspline_index, | ||
integer, intent(in) | number_of_functions, | ||
real(kind=cfp), intent(in) | norm, | ||
logical, intent(in) | non_zero_at_boundary | ||
) |
subroutine bspline_grid_gbl::read | ( | class(bspline_grid_obj) | this, |
integer, intent(in) | lunit, | ||
integer, intent(in) | posit, | ||
integer, intent(out) | pos_after_rw | ||
) |
subroutine, public bspline_grid_gbl::read_BTO | ( | class(bspline_grid_obj) | bspline_grid, |
integer, intent(out) | l, | ||
integer, intent(out) | bspline_index, | ||
integer, intent(out) | number_of_functions, | ||
real(kind=cfp), intent(out) | norm, | ||
logical, intent(out) | non_zero_at_boundary, | ||
integer, intent(in) | lunit, | ||
integer, intent(in) | posit, | ||
integer, intent(out) | pos_after_rw | ||
) |
subroutine, public bspline_grid_gbl::write_BTO | ( | class(bspline_grid_obj) | bspline_grid, |
integer, intent(in) | l, | ||
integer, intent(in) | bspline_index, | ||
integer, intent(in) | number_of_functions, | ||
real(kind=cfp), intent(in) | norm, | ||
logical, intent(in) | non_zero_at_boundary, | ||
integer, intent(in) | lunit, | ||
integer, intent(in) | posit, | ||
integer, intent(out) | pos_after_rw | ||
) |