示例#1
0
 LocalECPotential::Return_t 
   LocalECPotential::updateBuffer(ParticleSet& P, BufferType& buffer) 
   {
     NewValue=Value=evaluateForPbyP(P);
     buffer.put(PPart.begin(),PPart.end());
     buffer.put(Value);
     return Value;
   }
示例#2
0
void CoulombPBCAATemp::copyToBuffer(ParticleSet& P, BufferType& buffer)
{
  if(is_active)
  {
    buffer.put(SR2.begin(),SR2.end());
    buffer.put(Value);
  }
}
示例#3
0
/** The functions for PbyP move for reptation */
CoulombPBCAB::Return_t
CoulombPBCAB::updateBuffer(ParticleSet& P, BufferType& buffer)
{
  Value=evaluateForPyP(P);
  buffer.put(SRpart.begin(),SRpart.end());
  buffer.put(LRpart.begin(),LRpart.end());
  buffer.put(Value);
  return Value;
}
示例#4
0
CoulombPBCAATemp::Return_t
CoulombPBCAATemp::updateBuffer(ParticleSet& P, BufferType& buffer)
{
  if(is_active)
  {
    Value=evaluateForPbyP(P);
    buffer.put(SR2.begin(),SR2.end());
    buffer.put(Value);
  }
  return Value;
}
示例#5
0
void CoulombPBCAB::copyToBuffer(ParticleSet& P, BufferType& buffer)
{
  buffer.put(SRpart.begin(),SRpart.end());
  buffer.put(LRpart.begin(),LRpart.end());
  buffer.put(Value);
}
示例#6
0
 void LocalECPotential::copyToBuffer(ParticleSet& P, BufferType& buffer) 
 {
   buffer.put(PPart.begin(),PPart.end());
   buffer.put(Value);
 }
示例#7
0
 void MultipleEnergyEstimator::copy2Buffer(BufferType& msg) 
 { 
   msg.put(esum.begin(),esum.end());
 }