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Fix for GCC 14 #1121

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merged 2 commits into from
Oct 28, 2024
Merged

Fix for GCC 14 #1121

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cef2c2b
Remove unused stmp
foxtran Oct 28, 2024
4a22843
All versions of GCC are able to compile xTB
foxtran Oct 28, 2024
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -27,7 +27,7 @@ A short guide on the usage of each is given here, follow the linked instructions

**Compilers**:
1. ifort(<=2021.10.0), icc(<=2021.10.0)
2. gfortran(<=13.2.0), gcc(<=13.2.0)
2. gfortran, gcc


### Meson
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6 changes: 3 additions & 3 deletions src/xtb/hamiltonian.f90
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Expand Up @@ -611,7 +611,7 @@ subroutine build_dSDQH0_noreset(nShell, hData, selfEnergy, dSEdcn, intcut, &
real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3)
real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
real(wp) ral(3,3),rar(3,3),rbl(3,3),pre
real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
Expand All @@ -633,7 +633,7 @@ subroutine build_dSDQH0_noreset(nShell, hData, selfEnergy, dSEdcn, intcut, &
!$omp private(iat,jat,ixyz,izp,ci,rij2,jzp,ish,ishtyp,ij, &
!$omp& icao,naoi,iptyp,jsh,jshmax,jshtyp,jcao,naoj,jptyp,dCN, &
!$omp& sdq,sdqg,est,alpi,alpj,ab,iprim,jprim,ip,jp,ri,rj,rij,km,shpoly,dshpoly, &
!$omp& mli,mlj,dum,dumdum,tmp,stmp,dtmp,qtmp,il,jl,zi,zj,zetaij,hii,hjj,hav, &
!$omp& mli,mlj,dum,dumdum,tmp,dtmp,qtmp,il,jl,zi,zj,zetaij,hii,hjj,hav, &
!$omp& iao,jao,ii,jj,k,pij,hij,hpij,g_xyz,itr) &
!$omp reduction(+:g,sigma,dhdcn)
do iat = 1,nat
Expand Down Expand Up @@ -709,7 +709,7 @@ subroutine build_dSDQH0_noreset(nShell, hData, selfEnergy, dSEdcn, intcut, &
& +sdqg(ixyz, 2:4, jj,ii)*vd(1:3,jat) )
qtmp = Pij*sum( sdqg(ixyz,14:19,jj,ii)*vq(1:6,iat) &
& +sdqg(ixyz, 5:10,jj,ii)*vq(1:6,jat) )
g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp
g_xyz(ixyz) = g_xyz(ixyz)+dtmp+qtmp

enddo ! ixyz

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