void String::Format (LPCTSTR const pszFormat,...)
{
va_list args;
va_start(args, pszFormat);
vFormat(pszFormat,args);
va_end(args);
}
/** build a Local Pseudopotential
*
* For numerical stability, the radial function of the local pseudopotential is stored
* as \f$rV(r)/Z_{eff}/Z_{e}\f$ for the distance r and \f$Z_e = -1\f$.
* The coulomb factor $Z_{e}Z_{eff}/r$ is applied by LocalECPotential
* (see LocalECPotential::evaluate).
*/
void ECPComponentBuilder::buildLocal(xmlNodePtr cur)
{
if(pp_loc)
return; //something is wrong
string vFormat("V");
const xmlChar* vptr=xmlGetProp(cur,(const xmlChar*)"format");
if(vptr != NULL)
{
vFormat=(const char*)vptr;
}
int vPowerCorrection=1;
if(vFormat == "r*V")
{
app_log() << " Local pseudopotential format = r*V" << endl;
vPowerCorrection=0;
}
else
{
app_log() << " Local pseudopotential format = V" << endl;
}
typedef GaussianTimesRN<RealType> InFuncType;
GridType* grid_local=0;
InFuncType vr;
bool bareCoulomb=true;
cur=cur->children;
while(cur != NULL)
{
string cname((const char*)cur->name);
if(cname == "grid")
{
grid_local=createGrid(cur,true);
}
else
if(cname == "basisGroup")
{
vr.putBasisGroup(cur,vPowerCorrection);
bareCoulomb=false;
}
else
if(cname == "data")
{
pp_loc=createVrWithData(cur,grid_local,vPowerCorrection);
app_log() << " Local pseduopotential in a <data/>" << endl;
return;
}
cur=cur->next;
}
if(grid_local == 0)
{
if(grid_global == 0)
{
APP_ABORT("ECPComponentBuilder::buildLocal Missing grid information. ");
}
grid_local=grid_global;
}
if(grid_local->GridTag == CUSTOM_1DGRID)
{
APP_ABORT("ECPComponentBuilder::buildLocal Custom grid is used. Need to recast to the linear grid");
}
else
{
vector<RealType> v;
if(bareCoulomb)
{
app_log() << " Bare Coulomb potential is used." << endl;
grid_local->set(0.0,1.,3);
v.resize(3);
for(int ig=0; ig<3; ig++)
v[ig]=1.0;
pp_loc=new RadialPotentialType(grid_local,v);
pp_loc->spline(0,0.0,2,0.0);
}
else
{
app_log() << " Guassian basisGroup is used: base power " << vr.basePower << endl;
const RealType eps=1e-12;//numeric_limits<RealType>::epsilon();//1e-12;
RealType zinv=1.0/Zeff;
RealType r=10.;
bool ignore=true;
int last=grid_local->size()-1;
while(ignore&&last)
{
r=(*grid_local)[last];
ignore=(abs(zinv*vr.f(r))<eps);
--last;
}
if(last ==0)
{
app_error() << " Illegal Local Pseudopotential " <<endl;
}
//Add the reset values here
int ng=static_cast<int>(r/1e-3)+1;
app_log() << " Use a Linear Grid: [0,"<< r << "] Number of points = " << ng << endl;
grid_local->set(0.0,r,ng);
v.resize(ng);
for(int ig=1; ig<ng-1; ig++)
{
double r=(*grid_local)[ig];
v[ig]=1.0-zinv*vr.f(r);
}
v[0]=2.0*v[1]-v[2];
v[ng-1]=1.0;
pp_loc=new RadialPotentialType(grid_local,v);
pp_loc->spline(); //use the fixed conditions
}
}
}
