diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 index 072ddbc9..1abf80ff 100644 --- a/src/Integrals_Monoelec/pseudopot.f90 +++ b/src/Integrals_Monoelec/pseudopot.f90 @@ -1068,7 +1068,7 @@ integer n double precision g,dble_fact,expo double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0) expo=0.5d0*dfloat(n+1) -crochet=dble_fact(n-1)/(2.d0*g)**expo +crochet=dble_fact(n-1)/(g+g)**expo if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2 end @@ -1840,8 +1840,8 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) int=0.d0 done=.false. - n_1 = 2*(n)+1 - m_1 = 2*m+1 + n_1 = n+n+1 + m_1 = m+m+1 nlm = n+m+l pi=dacos(-1.d0) a_over_b_square = (a/b)**2 @@ -1892,7 +1892,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) !Compute the s_q+1_0 ! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam) - s_q_0=s_q_0*(2.d0*q+nlm+1)*b*b/((8.d0*(m+q)+12.d0)*(q+1)*gam) + s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam) if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0) ! Increment q @@ -1933,7 +1933,7 @@ double precision function int_prod_bessel_large(l,gam,n,m,a,b,arg) double precision xq(100),wq(100) u=(a+b)/(2.d0*dsqrt(gam)) - factor=dexp(u**2-arg)/dsqrt(gam) + factor=dexp(u*u-arg)/dsqrt(gam) xq(1)= 5.38748089001123 xq(2)= 4.60368244955074