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