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removed stupid bug in utils/one_e_integration.irp.f
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@ 54,6 +54,13 @@


call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)


c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)


ao_overlap(i,j) += c * overlap


if(isnan(ao_overlap(i,j)))then


print*,'i,j',i,j


print*,'l,n',l,n


print*,'c,overlap',c,overlap


print*,overlap_x,overlap_y,overlap_z


stop


endif


ao_overlap_x(i,j) += c * overlap_x


ao_overlap_y(i,j) += c * overlap_y


ao_overlap_z(i,j) += c * overlap_z



@ 15,10 +15,10 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_


call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,&


beta,power_A,power_B,A_center,B_center,dim)




! if(fact_p.lt.0.000001d0)then


! overlap_gaussian_x = 0.d0


! return


! endif


if(fact_p.lt.1.d20)then


overlap_gaussian_x = 0.d0


return


endif




overlap_gaussian_x = 0.d0


integer :: i


@ 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.1d20)then


! overlap_x = 0.d0


! overlap_y = 0.d0


! overlap_z = 0.d0


! overlap = 0.d0


! return


! endif


if(fact_p.lt.1d20)then


overlap_x = 0.d0


overlap_y = 0.d0


overlap_z = 0.d0


overlap = 0.d0


return


endif


integer :: nmax


double precision :: F_integral


nmax = maxval(iorder_p)



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