From 32030bc9c6f93a50a9f0c80956252f73e855298e Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 24 Apr 2020 16:14:59 +0200 Subject: [PATCH] added doc for prim_in_r --- src/utils/prim_in_r.irp.f | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/utils/prim_in_r.irp.f b/src/utils/prim_in_r.irp.f index 4ab9799b..af68ff6d 100644 --- a/src/utils/prim_in_r.irp.f +++ b/src/utils/prim_in_r.irp.f @@ -1,8 +1,10 @@ double precision function primitive_value_explicit(power_prim,center_prim,alpha,r) implicit none BEGIN_DOC -! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r} -! **without the coefficient** +! Evaluates at "r" a primitive of type : +! (x - center_prim(1))**power_prim(1) (y - center_prim(2))**power_prim(2) * (z - center_prim(3))**power_prim(3) +! +! exp(-alpha * [(x - center_prim(1))**2 + (y - center_prim(2))**2 + (z - center_prim(3))**2] ) END_DOC integer, intent(in) :: power_prim(3) double precision, intent(in) :: center_prim(3),alpha