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removed stupid bug in utils/one_e_integration.irp.f
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@ -54,6 +54,13 @@
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
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c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
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ao_overlap(i,j) += c * overlap
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ao_overlap(i,j) += c * overlap
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if(isnan(ao_overlap(i,j)))then
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print*,'i,j',i,j
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print*,'l,n',l,n
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print*,'c,overlap',c,overlap
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print*,overlap_x,overlap_y,overlap_z
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stop
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endif
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ao_overlap_x(i,j) += c * overlap_x
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ao_overlap_x(i,j) += c * overlap_x
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ao_overlap_y(i,j) += c * overlap_y
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ao_overlap_y(i,j) += c * overlap_y
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ao_overlap_z(i,j) += c * overlap_z
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ao_overlap_z(i,j) += c * overlap_z
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@ -15,10 +15,10 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
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call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,&
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call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,&
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beta,power_A,power_B,A_center,B_center,dim)
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beta,power_A,power_B,A_center,B_center,dim)
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! if(fact_p.lt.0.000001d0)then
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if(fact_p.lt.1.d-20)then
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! overlap_gaussian_x = 0.d0
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overlap_gaussian_x = 0.d0
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! return
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return
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! endif
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endif
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overlap_gaussian_x = 0.d0
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overlap_gaussian_x = 0.d0
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integer :: i
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integer :: i
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@ -53,13 +53,13 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
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integer :: iorder_p(3)
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integer :: iorder_p(3)
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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)
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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)
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! if(fact_p.lt.1d-20)then
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if(fact_p.lt.1d-20)then
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! overlap_x = 0.d0
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overlap_x = 0.d0
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! overlap_y = 0.d0
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overlap_y = 0.d0
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! overlap_z = 0.d0
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overlap_z = 0.d0
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! overlap = 0.d0
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overlap = 0.d0
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! return
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return
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! endif
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endif
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integer :: nmax
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integer :: nmax
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double precision :: F_integral
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double precision :: F_integral
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nmax = maxval(iorder_p)
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nmax = maxval(iorder_p)
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