WOSPotential::ValueType
WOSPotential::method4(ParticleSet& P)
{
double V0 = 0.0;
WP->setP(P);
Domain domain;
double pe = 0.0;
double dpe = 0.0;
int hfruns = m_runs/2;
for(int irun = 0; irun < hfruns; irun++)
{
domain.runner = WP->R0; /// initialise runner
domain.in_device = true; /// runner is inside device
device->MaximumSphere(domain); /// calc d_{0}
domain.WalkOnSphere();
posvec_t r1(-domain.runner[0],-domain.runner[1],-domain.runner[2]);
double vD0 = device->OC_contrib0(domain.radius,domain.runner,WP);
double vbare = device->OC_passage(V0,domain,WP);
WP->calcwt();
double vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->OC_passage(V0,domain,WP);
}
vol *= WP->qwt; /// the half has been included
double vrun = vol + vbare + vD0;
pe += vrun;
dpe += vrun * vrun;
domain.runner = WP->R0; /// initialise runner
domain.in_device = true; /// runner is inside device
device->MaximumSphere(domain); /// calc d_{0}
domain.runner = r1;
//domain.WalkOnSphere();
vD0 = device->OC_contrib0(domain.radius,domain.runner,WP);
vbare = device->OC_passage(V0,domain,WP);
WP->calcwt();
vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->OC_passage(V0,domain,WP);
}
vol *= WP->qwt; /// the half has been included
vrun = vol + vbare + vD0;
pe += vrun;
dpe += vrun * vrun;
}
pe *= m_norm;
dpe *= m_norm;
dpe = sqrt(m_norm * fabs ( dpe - pe * pe ));
cout << pe << '\t' << dpe << endl;
exit(-1);
return pe;
}
void HeteroStructure::sample_point(Domain& domain){
calc_dfrac(domain);
sample_prob(domain);
int nlayers = layers.size();
double phi = 2.0 * M_PI * Random();
double rnd = Random();
double hop = Random();
for( int ilayer = 0; ilayer < nlayers; ilayer++){
if ( hop <= layers[ilayer]->prob_d){
double theta = acos( ( 1.0 - rnd ) * interfaces[ ilayer + 1 ]->d_frac
+ rnd * interfaces[ ilayer ]->d_frac );
domain.WalkOnSphere( theta, phi );
return;
}
}
for(int ilayer = 0; ilayer < nlayers; ilayer++){
if(hop <= interfaces[ilayer]->prob_d){
double d = fabs( interfaces[ilayer]->d_frac );
double denom = 1.0 - ( 1.0 - d ) * rnd; denom = denom * denom;
double rho = domain.radius * d * sqrt( 1.0 / denom - 1.0 );
weight_bc *= interfaces[ ilayer ]->xsign;
domain.WalkOnDisk( rho, phi, interfaces[ ilayer ]->z_val );
return;
}
}
}
WOSPotential::ValueType
WOSPotential::method0(ParticleSet& P)
{
WP->setP(P);
Domain domain;
double pe = 0.0;
double dpe = 0.0;
double tau = 0.01;
double v0 = -8.709;
double branch = 0.0;
for(int irun = 0; irun < m_runs; irun++)
{
double vrun = 0.0;
for(int i = 0; i < WP->m_qpts; i++)
/// start run
{
domain.runner = WP->R[i];
domain.in_device = true;
device->MaximumSphere(domain);
double vi = device->contrib0(i,domain,WP);
domain.WalkOnSphere();
double vbare = device->passage(domain);
while(domain.in_device)
{
device->MaximumSphere(domain);
vi += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->passage(domain);
} /// end walk: runner on boundary
vi = WP->Q[i] * ( 0.5 * vi + vbare );
vrun += vi;
} /// end run/particle loop
pe += vrun;
dpe += vrun * vrun; /// collect statistics
branch += exp(-(vrun-v0)*tau);
} /// end runners-loop
/// compute estimates
pe *= m_norm;
branch *= m_norm;
dpe *= m_norm;
double var = dpe - pe*pe;
dpe = sqrt(m_norm * fabs ( dpe - pe * pe ));
cout << "basic: " << pe << '\t' << dpe << '\t' << branch
<< '\t' << branch*exp(-0.5*var*tau*tau) << endl;
exit(-1);
return pe;
}
/// correlated sampling
WOSPotential::ValueType
WOSPotential::method2(ParticleSet& P)
{
double V0 = 0;
/// intialise the particles in WP;
WP->setP(P);
Domain domain; /// create domain;
double pe = 0.0;
double dpe = 0.0;
for(int irun = 0; irun < m_runs; irun++)
{
domain.runner = WP->R0; /// initialise runner
domain.in_device = true; /// runner is inside device
device->MaximumSphere(domain); /// calc d_{0}
domain.WalkOnSphere();
double vD0 = device->OC_contrib0(domain.radius,domain.runner,WP);
double vbare = device->OC_passage(V0,domain,WP);
WP->calcwt();
double vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->OC_passage(V0,domain,WP);
}
vol *= WP->qwt; /// the half has been included
double vrun = vol + vbare + vD0;
pe += vrun;
dpe += vrun * vrun;
}
pe *= m_norm;
dpe *= m_norm;
dpe = ( dpe - pe * pe )/static_cast<double>(m_runs-1);
/// CHANGE FOR DMC, WARNING Tau is zero for VMC WOS
pe += dpe * Tau; // sigma^2 * Tau
// cout << "VWOS: "<< pe << '\t' << Tau << endl;
P.Properties(WOSVAR) = -dpe;
//P.Properties(WOSVAR) = dpe;
return pe;
}
WOSPotential::ValueType
WOSPotential::method5(ParticleSet& P)
{
static const double V0 = 0;
/// intialise the particles in WP;
WP->setP(P);
Domain domain; /// create domain;
double branch = 0.0;
double tau = 0.01;
double v0 = -8.709;
double pe = 0.0;
double dpe = 0.0;
for(int irun = 0; irun < m_runs; irun++)
{
domain.runner = WP->R0; /// initialise runner
domain.in_device = true; /// runner is inside device
device->MaximumSphere(domain); /// calc d_{0}
// domain.WalkOnSphere();
double Gwt = domain.ImportanceWalk();
double vD0 = device->OC_contrib0(domain.radius,domain.runner,WP);
double vbare = device->OC_passage(V0,domain,WP);
WP->calcwt();
double vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->OC_passage(V0,domain,WP);
}
vol *= WP->qwt; /// the half has been included
// double vrun = vol + vbare + vD0;
double vrun = 0.25*(vol + vbare)/Gwt + vD0;
pe += vrun;
dpe += vrun * vrun;
// cout << vrun << '\t' << v0 << '\t' << branch << endl;
}
pe *= m_norm;
branch *= m_norm;
dpe *= m_norm;
dpe = sqrt(m_norm * fabs ( dpe - pe * pe ));
double var = dpe - pe * pe;
cout << "correlated: " << pe << '\t' << dpe << '\t' << var << '\t'
<< branch << '\t' << branch*exp(-0.5*var*tau*tau) << endl;
exit(-1);
return pe;
}
/// importance sampling
WOSPotential::ValueType
WOSPotential::method3(ParticleSet& P)
{
WP->setP(P);
Domain domain;
double pe = 0.0;
double dpe = 0.0;
for(int irun = 0; irun < m_runs; irun++)
{
double vrun = 0.0;
for(int i = 0; i < WP->m_qpts; i++)
/// start run
{
domain.runner = WP->R[i];
domain.in_device = true;
device->MaximumSphere(domain);
double vi = device->contrib0(i,domain,WP);
double Gwt = domain.ImportanceWalk();
double vbare = device->passage(domain);
double vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->passage(domain);
} /// end walk: runner on boundary
// vi = 0.0; vol = 0.0;
vi = WP->Q[i] * (0.25*( 0.5 * vol + vbare )/Gwt + 0.5*vi);
vrun += vi;
} /// end run/particle loop
pe += vrun;
dpe += vrun * vrun; /// collect statistics
} /// end runners-loop
/// compute estimates
pe *= m_norm;
dpe *= m_norm;
dpe = sqrt(m_norm * fabs ( dpe - pe * pe ));
double var = dpe - pe * pe;
cout << "importance: " << pe << '\t' << dpe << '\t' << var << endl;
exit(-1);
return pe;
}
/// Antithetic variates
WOSPotential::ValueType
WOSPotential::method1(ParticleSet& P)
{
WP->setP(P);
Domain domain;
double pe = 0.0;
double dpe = 0.0;
int hfruns = m_runs/2;
double h_norm = 1.0/double(hfruns);
for(int irun = 0; irun < hfruns; irun++)
{
double vrun = 0.0;
for(int i = 0; i < WP->m_qpts; i++)
{
domain.runner = WP->R[i];
domain.in_device = true;
device->MaximumSphere(domain);
double vi = device->contrib0(i,domain,WP);
domain.WalkOnSphere();
/// store the antithetic pair (refelcted about particle position)
posvec_t r1(2*WP->R[i][0]-domain.runner[0],
2*WP->R[i][1]-domain.runner[1],
2*WP->R[i][2]-domain.runner[2]);
double vbare = device->passage(domain);
while(domain.in_device)
{
device->MaximumSphere(domain);
vi += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->passage(domain);
}
vi = WP->Q[i] * ( 0.5 * vi + vbare );
vrun += vi; /// since there will be a pair of runners
domain.runner = WP->R[i];
domain.in_device = true;
device->MaximumSphere(domain);
vi = device->contrib0(i,domain,WP);
//domain.WalkOnSphere();
domain.runner = r1;
vbare = device->passage(domain);
while(domain.in_device)
{
device->MaximumSphere(domain);
vi += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->passage(domain);
}
vi = WP->Q[i] * ( 0.5 * vi + vbare );
vrun += vi;
} /// end run/particle loop
vrun *= 0.5; /// since we used the antithetic pair.
pe += vrun;
dpe += vrun * vrun;
}
pe *= h_norm;
dpe *= h_norm;
dpe = sqrt(h_norm * fabs( dpe - pe * pe ));
// cout << "antithetic: " << pe << '\t' << dpe << endl;
// exit(-1);
return pe;
}
/// correlated sampling
WOSPotential::ValueType
WOSPotential::method6(ParticleSet& P)
{
double V0 = 0;
/// intialise the particles in WP;
WP->setP(P);
Domain domain; /// create domain;
double pe = 0.0;
double dpe = 0.0;
for(int irun = 0; irun < m_runs; irun++)
{
domain.runner = WP->R0; /// initialise runner
domain.in_device = true; /// runner is inside device
device->MaximumSphere(domain); /// calc d_{0}
domain.WalkOnSphere();
double vD0 = device->OC_contrib0(domain.radius,domain.runner,WP);
double vbare = device->OC_passage(V0,domain,WP);
WP->calcwt();
double vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->OC_passage(V0,domain,WP);
}
vol *= WP->qwt; /// the half has been included
double vrun = vol + vbare + vD0;
pe += vrun;
dpe += vrun * vrun;
}
pe *= m_norm;
dpe *= m_norm;
dpe = ( dpe - pe * pe )/static_cast<double>(m_runs-1);
double stsq = dpe * Tau * Tau;
double correction = 1.0 + stsq * (0.25 + stsq /
static_cast<double>(3*(m_runs+3))
) / static_cast<double>(2*(m_runs+1));
/// CHANGE FOR DMC, WARNING Tau is zero for VMC WOS
// pe += dpe * Tau; // sigma^2 * Tau
double pe1 = 0.0;
double dpe1 = 0.0;
for(int irun = 0; irun < 1; irun++)
{
domain.runner = WP->R0; /// initialise runner
domain.in_device = true; /// runner is inside device
device->MaximumSphere(domain); /// calc d_{0}
domain.WalkOnSphere();
double vD0 = device->OC_contrib0(domain.radius,domain.runner,WP);
double vbare = device->OC_passage(V0,domain,WP);
WP->calcwt();
double vol = 0.0;
while(domain.in_device)
{
device->MaximumSphere(domain);
vol += device->contribk(domain,WP);
domain.WalkOnSphere();
vbare += device->OC_passage(V0,domain,WP);
}
vol *= WP->qwt; /// the half has been included
double vrun = vol + vbare + vD0;
pe1 += vrun;
dpe1 += vrun * vrun;
}
//pe1 *= m_norm;
P.Properties(WOSVAR) = 2*(pe - pe1)/Tau + dpe;// * correction;
return pe1;
}
