diff --git a/README.md b/README.md index f5725dbd2..6080245d5 100644 --- a/README.md +++ b/README.md @@ -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 diff --git a/src/xtb/hamiltonian.f90 b/src/xtb/hamiltonian.f90 index c08d18d1f..e14428d76 100644 --- a/src/xtb/hamiltonian.f90 +++ b/src/xtb/hamiltonian.f90 @@ -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 @@ -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 @@ -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