Patch written by Kurt Lust, UAntwerp for PRACE IP UEABS - Backports a change to c/xc/tpss.c from 19.8.1 to 1.5.2. - Backports a change to c/xc/revtpss.c from 19.8.1 to 1.5.2. --- gpaw-1.5.2/c/xc/tpss.c.orig 2020-10-22 16:15:29.000000000 +0200 +++ gpaw-1.5.2/c/xc/tpss.c 2020-10-22 16:37:41.000000000 +0200 @@ -427,12 +427,11 @@ int nder = (nspin==XC_UNPOLARIZED) ? 1 : 3; for(i=0; icommon.nspin==XC_UNPOLARIZED) ? 1 : 3; for(i=0; icommon.nspin==XC_UNPOLARIZED) dauxdsigma[i] /= 2.; - double dCdsigma[i]; - dCdsigma[i]= dCdcsi*dcsidsigma[i]; - + double dCdsigma = dCdcsi*dcsidsigma[i]; + /* partial derivatives*/ - de_PKZBdsigma[i] = de_PBEdsigma[i] * (1.0 + C * zsq) + dens * e_PBE * dCdsigma[i] * zsq - - zsq * (dens * dCdsigma[i] * aux + (1.0 + C) * dauxdsigma[i]); + de_PKZBdsigma[i] = de_PBEdsigma[i] * (1.0 + C * zsq) + dens * e_PBE * dCdsigma * zsq + - zsq * (dens * dCdsigma * aux + (1.0 + C) * dauxdsigma[i]); } }