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Fix reciprocal polarization energy with PME #33

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Fix reciprocal polarization energy with PME #33

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9 changes: 5 additions & 4 deletions source/epolar.f
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Original file line number Diff line number Diff line change
Expand Up @@ -1759,7 +1759,7 @@ subroutine eprecip
integer m1,m2,m3
integer ntot,nff
integer nf1,nf2,nf3
real*8 e,r1,r2,r3
real*8 e,r1,r2,r3,f
real*8 h1,h2,h3
real*8 volterm,denom
real*8 hsq,expterm
Expand All @@ -1769,6 +1769,7 @@ subroutine eprecip
real*8, allocatable :: fuind(:,:)
real*8, allocatable :: fuinp(:,:)
c
f = electric / dielec
c
c return if the Ewald coefficient is zero
c
Expand Down Expand Up @@ -1890,7 +1891,7 @@ subroutine eprecip
call fphi_mpole (fphi)
do i = 1, npole
do j = 1, 20
fphi(j,i) = electric * fphi(j,i)
fphi(j,i) = f * fphi(j,i)
end do
end do
end if
Expand Down Expand Up @@ -1926,7 +1927,7 @@ subroutine eprecip
if (.not. use_bounds) then
expterm = 0.5d0 * pi / xbox
struc2 = qgrid(1,1,1,1)**2 + qgrid(2,1,1,1)**2
e = 0.5d0 * electric * expterm * struc2
e = 0.5d0 * f * expterm * struc2
ep = ep + e
end if
c
Expand All @@ -1939,7 +1940,7 @@ subroutine eprecip
e = e + fuind(k,i)*fphi(k+1,i)
end do
end do
e = 0.5d0 * e
e = 0.5d0 * f * e
ep = ep + e
c
c perform deallocation of some local arrays
Expand Down