LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

fixed bug in give_explicit_poly_and_gaussian

Browse Source
This commit is contained in:
Emmanuel Giner 2021-06-28 11:52:06 +02:00
parent 3c4f14c5b7
commit 26177b12ca
1 changed files with 9 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
src/utils/integration.irp.f
View File

@ -55,6 +55,10 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
! fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
! * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
!
! WARNING ::: IF fact_k is too smal then:
! returns a "s" function centered in zero
! with an inifinite exponent and a zero polynom coef
END_DOC
implicit none
include 'constants.include.F'
@ -82,10 +86,13 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
!DIR$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < thresh) then
! IF fact_k is too smal then:
! returns a "s" function centered in zero
! with an inifinite exponent and a zero polynom coef
P_center = 0.d0
p = 1.d-10
p = 1.d+15
P_new = 0.d0
iorder = -1
iorder = 0
fact_k = 0.d0
return
endif