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Fixed LR bracketing for rotational invariance #184

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Merged
mjv500 merged 2 commits into from
Aug 24, 2026
Merged

Fixed LR bracketing for rotational invariance #184

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f4d5ea0
Fixed LR bracketing for rotational invariance
Abdulaziz-Alkandari Aug 8, 2026
048aad8
Merge branch 'main' into 3Dpolar
mjv500 Aug 24, 2026
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21 changes: 13 additions & 8 deletions src/libolle/lo_longrange_electrostatics_dynmat.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -722,7 +722,7 @@ module subroutine longrange_elastic_constant_bracket( ew, p, born_effective_char
real(r8), dimension(3) :: vB
real(r8), dimension(3, 3) :: mu,m0,m1
real(r8), dimension(3) :: Kvec, tauvec, Keps, vw
real(r8) :: expLambdaKnorm,f0,inv4lambda2, partialChi, knorm, invknorm, ikr, Kx, Ky, Kz, expikr, Chi
real(r8) :: expLambdaKnorm,f0,inv4lambda2, partialChi, knorm, invknorm, ikr, Kx, Ky, Kz, cosikr, sinikr, Chi_c, Chi_s
integer :: ialpha,ibeta,igamma,idelta,i,j,ii,jj
integer :: a1,a2,ig

Expand Down Expand Up @@ -811,13 +811,16 @@ module subroutine longrange_elastic_constant_bracket( ew, p, born_effective_char
do a2=1,p%na
tauvec = lo_chop(p%rcart(:, a1) - p%rcart(:, a2), lo_sqtol)
ikr = dot_product(Kvec, tauvec)
expikr = real( cmplx(cos(ikr), sin(ikr), r8), r8)
Chi = partialChi*expikr
!AA: the first-derivative (rotational) bracket is purely imaginary so we need that phase term
cosikr = cos(ikr)
sinikr = sin(ikr)
Chi_c = partialChi*cosikr
Chi_s = partialChi*sinikr

!vw= tauvec*lo_imag -2*Keps*(invknorm + inv4lambda2)
!vw= tauvec*lo_imag -2*Keps*(invknorm + inv4lambda2)
vw= -2*Keps*(invknorm + inv4lambda2)
vB = Chi*vw
mC = mu*Chi + lo_outerproduct(vw,vw)*Chi
vB = Chi_c*vw
mC = mu*Chi_c + lo_outerproduct(vw,vw)*Chi_c

brk1=0.0_r8
do igamma=1,3
Expand All @@ -826,7 +829,7 @@ module subroutine longrange_elastic_constant_bracket( ew, p, born_effective_char
m0=0.0_r8
do ialpha=1,3
do ibeta=1,3
m0(ialpha,ibeta) = Chi*tE(ialpha,ibeta,igamma,idelta) + &
m0(ialpha,ibeta) = Chi_c*tE(ialpha,ibeta,igamma,idelta) + &
tD(ialpha,ibeta,igamma)*vB(idelta) + &
tD(ialpha,ibeta,idelta)*vB(igamma) + &
mA(ialpha,ibeta)*mC(igamma,idelta)
Expand Down Expand Up @@ -859,7 +862,7 @@ module subroutine longrange_elastic_constant_bracket( ew, p, born_effective_char
m0=0.0_r8
do ialpha=1,3
do ibeta=1,3
m0(ialpha,ibeta) = tD(ialpha,ibeta,igamma)*Chi + mA(ialpha,ibeta)*vB(igamma)
m0(ialpha,ibeta) = tD(ialpha,ibeta,igamma)*Chi_s + mA(ialpha,ibeta)*vw(igamma)*Chi_s
enddo
enddo
! multiply in charges
Expand Down Expand Up @@ -893,6 +896,8 @@ module subroutine longrange_elastic_constant_bracket( ew, p, born_effective_char
brk0=brk0*f0

bracket=-real(brk0,r8)
!AA: same convention as the huang term (actually depends on how we define invariance violations in ifc_solvers )
rottensor=-rottensor*f0

if (verbosity .gt. 0) then
call lo_progressbar('... long-range elastic constants', ew%n_Gvector, ew%n_Gvector, walltime() - timer)
Expand Down
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