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added doc for prim_in_r

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Emmanuel Giner 2020-04-24 16:14:59 +02:00
parent 792c685df3
commit 32030bc9c6
1 changed files with 4 additions and 2 deletions
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src/utils/prim_in_r.irp.f
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@ -1,8 +1,10 @@
double precision function primitive_value_explicit(power_prim,center_prim,alpha,r) double precision function primitive_value_explicit(power_prim,center_prim,alpha,r)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r} ! Evaluates at "r" a primitive of type :
! **without the coefficient** ! (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 END_DOC
integer, intent(in) :: power_prim(3) integer, intent(in) :: power_prim(3)
double precision, intent(in) :: center_prim(3),alpha double precision, intent(in) :: center_prim(3),alpha