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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@154 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Dyutiman Das 2004-12-13 22:35:58 +00:00
parent 40d670de6a
commit 44a4654554
3 changed files with 15 additions and 2 deletions
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1
src/Particle/Walker.h
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@ -28,6 +28,7 @@ namespace ohmmsqmc {
PSI, /*!< value of the many-body wavefunction \f$\Psi(\{R\})\f$ */
AGE, /*!< the age of the walker. set to zero when the walker is updated */
SCALED, /*!< scaling factor for the drift */
WOSVAR, /*!< Variance of WOS potential */
NUMPROPERTIES, /*!< the number of properties */
CAPACITY=15
};

6
src/QMCHamiltonians/QMCHamiltonianBase.cpp
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@ -1,4 +1,4 @@
//////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////
// (c) Copyright 2003 by Jeongnim Kim
//////////////////////////////////////////////////////////////////
//////////////////////////////////////////////////////////////////
@ -81,6 +81,10 @@ QMCHamiltonian::evaluate(ParticleSet& P) {
for(; i<H.size(); i++) {
esum += H[i]->evaluate(P,Hvalue[i]);
}
/*
cout << "QMCHBase.cpp: WOSVAR = " << P.Properties(WOSVAR) << endl;
cout << "QMCHBase.cpp: ELOCAL = " << P.Properties(LOCALENERGY) << endl;
*/
return Hvalue[i]=esum;
}

10
src/QMCHamiltonians/QMCHamiltonianBase.h
View File

@ -32,10 +32,12 @@ namespace ohmmsqmc {
struct QMCHamiltonianBase: public QMCTraits {
RealType Tau;
typedef ParticleAttrib<ValueType> ValueVectorType;
///constructor
QMCHamiltonianBase(){}
QMCHamiltonianBase():Tau(0.0){}
///virtual destructor
virtual ~QMCHamiltonianBase() { }
@ -59,6 +61,8 @@ namespace ohmmsqmc {
*/
virtual
void evaluate(WalkerSetRef& W, ValueVectorType& LE) = 0;
inline void setTau(RealType tau) { Tau = tau;}
};
/** Collection of Local Energy Operators */
@ -99,6 +103,10 @@ namespace ohmmsqmc {
void evaluate(WalkerSetRef& W, ValueVectorType& LE);
void setTau(RealType tau){
for(int i=0; i < H.size(); ++i) H[i]->setTau(tau);
}
private:
///vector of Hamiltonians
std::vector<QMCHamiltonianBase*> H;