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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; i<nder; i++){
if(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]);
}
}
--- gpaw-1.5.2/c/xc/revtpss.c.orig 2020-10-22 16:15:29.000000000 +0200
+++ gpaw-1.5.2/c/xc/revtpss.c 2020-10-22 17:12:40.000000000 +0200
@@ -231,12 +231,11 @@
int nder = (p->common.nspin==XC_UNPOLARIZED) ? 1 : 3;
for(i=0; i<nder; i++){
if(p->common.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]);
}
}