diff --git a/src/nwpw/pspw/lib/coulomb/coulomb.F b/src/nwpw/pspw/lib/coulomb/coulomb.F index 65b05b8d50..e4a977896f 100644 --- a/src/nwpw/pspw/lib/coulomb/coulomb.F +++ b/src/nwpw/pspw/lib/coulomb/coulomb.F @@ -325,10 +325,10 @@ c > dbl_mb(tmp2(1))) real*8 lattice_omega,ion_rion,util_erfc external lattice_omega,ion_rion,util_erfc - sqrt_pi = dsqrt(4.0d0*datan(1.0d0)) - pi = sqrt_pi*sqrt_pi - two_pi = 2.d0*pi - four_pi = 4.d0*pi + pi = 4.0d0*datan(1.0d0) + sqrt_pi = dsqrt(pi) + two_pi = 2.0d0*pi + four_pi = 4.0d0*pi call D3dB_nfft3d(1,nfft3d) call Pack_npack(0,npack0) @@ -358,17 +358,17 @@ c > dbl_mb(tmp2(1))) do mu = 1,3 do nu = 1,3 do ii=1,nion - efg_smoothr(mu,nu,ii) = 0.d0 - efg_smoothi(mu,nu,ii) = 0.d0 + efg_smoothr(mu,nu,ii) = 0.0d0 + efg_smoothi(mu,nu,ii) = 0.0d0 end do ! ii end do ! nu end do ! mu !*** compute (-1/3)gg *** do k=1,npack0 - dbl_mb(tmp1(1)+k-1) = - & dbl_mb(G(1)+k-1)**2+dbl_mb(G(2)+k-1)**2+dbl_mb(G(3)+k-1)**2 - dbl_mb(tmp1(1)+k-1) = -dbl_mb(tmp1(1)+k-1)/3.d0 + dbl_mb(tmp1(1)+k-1) = -( dbl_mb(G(1)+k-1)**2 + > + dbl_mb(G(2)+k-1)**2 + > + dbl_mb(G(3)+k-1)**2)/3.0d0 end do ! k c do ii=1,nion @@ -382,8 +382,10 @@ c zsum = dcmplx(0.0d0,0.0d0) do k=1,npack0 - zsum = zsum - > - 2.0d0*dng(k)*dcpl_mb(exi(1)+k-1)*dbl_mb(tmp2(1)+k-1) + zsum = zsum + > - 2.0d0*dng(k) + > *dcpl_mb(exi(1)+k-1) + > *dbl_mb(tmp2(1)+k-1) end do efg_smoothr(mu,mu,ii) = dble(zsum) efg_smoothi(mu,mu,ii) = dimag(zsum) @@ -396,8 +398,9 @@ c zsum = dcmplx(0.0d0,0.0d0) do k=1,npack0 - zsum = zsum - 2.0d0*dng(k)*dcpl_mb(exi(1)+k-1) - > *dbl_mb(tmp2(1)+k-1) + zsum = zsum - 2.0d0*dng(k) + > *dcpl_mb(exi(1)+k-1) + > *dbl_mb(tmp2(1)+k-1) end do efg_smoothr(mu,nu,ii) = dble(zsum) efg_smoothr(nu,mu,ii) = dble(zsum)