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This commit is contained in:
Eric Bylaska 2012-01-27 01:37:29 +00:00
parent b892af5e93
commit 289dc8a181
1 changed files with 16 additions and 13 deletions
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29
src/nwpw/pspw/lib/coulomb/coulomb.F
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@ -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)