Lines Matching refs:EnerAlphaOrbitals
569 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_comp()
571 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_comp()
576 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_comp()
577 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_comp()
625 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_nocomp()
627 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_nocomp()
629 for(i=nBegin-1;i<nEnd;i++) EnerAlphaOrbitals[i] = atof(str[i-nBegin+1])/AUTOEV; in set_ener_orbitals_nocomp()
634 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_nocomp()
635 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_nocomp()
636 …for(i=nBeginAlpha-1;i<nEndAlpha;i++) EnerAlphaOrbitals[i] = atof(strAlpha[i-nBeginAlpha+1])/AUTOEV; in set_ener_orbitals_nocomp()
658 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals()
660 for(i=0;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals()
1330 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_localized()
1332 for(i=0;i<n;i++) EnerAlphaOrbitals[i] = atof(str[i])/AUTOEV; in set_ener_orbitals_localized()
1334 for(i=n;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_localized()
1346 EnerAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble)); in set_ener_orbitals_localized()
1347 for(i=0;i<nAlpha;i++) EnerAlphaOrbitals[i] = atof(strAlpha[i])/AUTOEV; in set_ener_orbitals_localized()
1348 for(i=nAlpha;i<NOrb;i++) EnerAlphaOrbitals[i] = 0.0; in set_ener_orbitals_localized()