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Anisotropic polarizabilities #34

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Anisotropic polarizabilities #34

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cd3d1c8
Fix reciprocal polarization energy
andysim May 12, 2017
b0b1cfa
Add inisotropic polarizabilities
andysim May 15, 2017
74c0cf3
fixed bug in openmp loops and bug in applying the electric constant i…
JoshRackers Sep 13, 2017
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14 changes: 9 additions & 5 deletions source/analyze.f
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Original file line number Diff line number Diff line change
Expand Up @@ -1183,12 +1183,14 @@ subroutine paramyze (active)
header = .false.
write (iout,740)
740 format (/,' Dipole Polarizability Parameters :',
& //,10x,'Atom Number',5x,'Alpha',5x,'Damp',
& //,9x,'Atom Number',4x,'Alpha xx',2x,
& 'Alpha yy',2x,'Alpha zz',3x,'Damp',
& 6x,'Polarization Group',/)
end if
write (iout,750) i,ia,polarity(i),thole(i),
write (iout,750) i,ia,polarity(1,i),polarity(2,i),
& polarity(3,i), thole(i),
& (ip11(j,ia),j=1,np11(ia))
750 format (i6,3x,i6,6x,f10.4,f9.3,3x,120i6)
750 format (i6,3x,i6,6x,3f10.4,f9.3,3x,20i6)
end if
end do
end if
Expand Down Expand Up @@ -2403,10 +2405,12 @@ subroutine amberyze (active)
header = .false.
write (iout,730)
730 format (/,' Dipole Polarizability Parameters :',
& //,10x,'Atom Number',9x,'Alpha',8x,
& //,10x,'Atom Number',9x,'Alpha xx',8x,
& 'Alpha yy',4x, 'Alpha zz',4x,
& 'Polarization Group',/)
end if
write (iout,740) i,ia,polarity(i),
write (iout,740) i,ia,polarity(1,i),polarity(2,i),
& polarity(3,i),
& (ip11(j,ia),j=1,np11(ia))
740 format (i6,3x,i6,10x,f10.4,5x,20i6)
end if
Expand Down
23 changes: 11 additions & 12 deletions source/epolar.f
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Original file line number Diff line number Diff line change
Expand Up @@ -1628,7 +1628,7 @@ subroutine epolar0e
use potent
use units
implicit none
integer i,j,ii
integer i,j,ii,m
real*8 e,f,fi,term
real*8 xd,yd,zd
real*8 xu,yu,zu
Expand Down Expand Up @@ -1660,20 +1660,17 @@ subroutine epolar0e
c OpenMP directives for the major loop structure
c
!$OMP PARALLEL default(private)
!$OMP& shared(npole,polarity,f,uind,udirp,ep)
!$OMP& shared(npole,rpolarityinv,f,uind,udirp,ep)
!$OMP DO reduction(+:ep) schedule(guided)
c
c get polarization energy via induced dipoles times field
c
do i = 1, npole
if (polarity(i) .ne. 0.0d0) then
fi = f / polarity(i)
e = 0.0d0
do j = 1, 3
e = fi * uind(j,i) * udirp(j,i)
ep = ep + e
do j = 1, 3
do m = 1, 3
ep = ep + f * uind(j,i) * udirp(m,i) * rpolarityinv(m,j,i)
end do
end if
end do
end do
c
c OpenMP directives for the major loop structure
Expand Down Expand Up @@ -1759,7 +1756,7 @@ 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 +1766,7 @@ 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 +1888,7 @@ 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 +1924,7 @@ 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 @@ -1939,6 +1937,7 @@ subroutine eprecip
e = e + fuind(k,i)*fphi(k+1,i)
end do
end do
c e = 0.5d0 * f * e
e = 0.5d0 * e
ep = ep + e
c
Expand Down
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