diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 4ec678c..0c820b9 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -1857,6 +1857,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, & info = QMCKL_SUCCESS ! Don't compute exponentials when the result will be almost zero. + ! TODO : Use numerical precision here cutoff = -dlog(1.d-15) do inucl=1,nucl_num @@ -2123,7 +2124,6 @@ assert( fabs(shell_vgl[14][4][1][15] - ( 1.572966698871693e-02)) < 1.e-14 ); } #+end_src - * Polynomial part ** General functions for Powers of $x-X_i$ :PROPERTIES: