void
TrialWaveFunction::evaluateDeltaLog(ParticleSet& P
, RealType& logpsi_fixed_r, RealType& logpsi_opt_r
, ParticleSet::ParticleGradient_t& fixedG
, ParticleSet::ParticleLaplacian_t& fixedL
, PooledData<RealType>& buf)
{
//TAU_PROFILE("TrialWaveFunction::evaluateDeltaLog","ParticleSet& P", TAU_USER);
P.G = 0.0;
P.L = 0.0;
fixedG = 0.0;
fixedL = 0.0;
ValueType logpsi_fixed(0.0);
ValueType logpsi_opt(0.0);
buf.rewind();
vector<OrbitalBase*>::iterator it(Z.begin());
vector<OrbitalBase*>::iterator it_end(Z.end());
for (; it!=it_end; ++it)
{
if ((*it)->Optimizable)
logpsi_opt += (*it)->evaluateLog(P, P.G, P.L,buf,true);
else
logpsi_fixed += (*it)->evaluateLog(P, fixedG, fixedL,buf,true);
}
P.G += fixedG;
P.L += fixedL;
convert(logpsi_fixed,logpsi_fixed_r);
convert(logpsi_opt,logpsi_opt_r);
//logpsi_fixed_r = real(logpsi_fixed);
//logpsi_opt_r = real(logpsi_opt);
}
/** evalaute the sum of log value of optimizable many-body wavefunctions
* @param P input configuration containing N particles
* @param logpsi_fixed log(abs(psi)) of the invariant orbitals
* @param logpsi_opt log(abs(psi)) of the variable orbitals
* @param fixedG gradients of log(psi) of the fixed wave functions
* @param fixedL laplacians of log(psi) of the fixed wave functions
*
* This function is introduced for optimization only.
* fixedG and fixedL save the terms coming from the wave functions
* that are invarient during optimizations.
* It is expected that evaluateLog(P,false) is called later
* and the external object adds the varying G and L and the fixed terms.
* Additionally, dumpToBuffer and dumpFromBuffer is used to manage
* necessary data for ratio evaluations.
*/
void
TrialWaveFunction::evaluateDeltaLog(ParticleSet& P,
RealType& logpsi_fixed_r,
RealType& logpsi_opt_r,
ParticleSet::ParticleGradient_t& fixedG,
ParticleSet::ParticleLaplacian_t& fixedL) {
P.G = 0.0;
P.L = 0.0;
fixedG = 0.0;
fixedL = 0.0;
ValueType logpsi_fixed(0.0);
ValueType logpsi_opt(0.0);
vector<OrbitalBase*>::iterator it(Z.begin());
vector<OrbitalBase*>::iterator it_end(Z.end());
for(; it!=it_end; ++it)
{
if((*it)->Optimizable)
logpsi_opt += (*it)->evaluateLog(P, P.G, P.L);
else
logpsi_fixed += (*it)->evaluateLog(P, fixedG, fixedL);
}
P.G += fixedG;
P.L += fixedL;
logpsi_fixed_r = real(logpsi_fixed);
logpsi_opt_r = real(logpsi_opt);
}
