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Anthony Scemama 2021-06-24 00:18:19 +02:00
parent efd32bcfe8
commit 616815b9b4
1 changed files with 1 additions and 1 deletions
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@ -1857,6 +1857,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
! Don't compute exponentials when the result will be almost zero. ! Don't compute exponentials when the result will be almost zero.
! TODO : Use numerical precision here
cutoff = -dlog(1.d-15) cutoff = -dlog(1.d-15)
do inucl=1,nucl_num 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 #+end_src
* Polynomial part * Polynomial part
** General functions for Powers of $x-X_i$ ** General functions for Powers of $x-X_i$
:PROPERTIES: :PROPERTIES: