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fixed a little bun in src/utils/one_e_integration.irp.f

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Emmanuel Giner 2020-11-08 17:53:37 +01:00
parent 2c33bca408
commit bdbb082079
1 changed files with 7 additions and 7 deletions
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14
src/utils/one_e_integration.irp.f
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@ -53,13 +53,13 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
integer :: iorder_p(3)
call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim)
! if(fact_p.lt.1d-20)then
! overlap_x = 0.d0
! overlap_y = 0.d0
! overlap_z = 0.d0
! overlap = 0.d0
! return
! endif
if(fact_p.lt.1d-20)then
overlap_x = 1.d-10
overlap_y = 1.d-10
overlap_z = 1.d-10
overlap = 1.d-10
return
endif
integer :: nmax
double precision :: F_integral
nmax = maxval(iorder_p)