From 44a4654554a1026d0278d77566e92a7837bf15c8 Mon Sep 17 00:00:00 2001 From: Dyutiman Das Date: Mon, 13 Dec 2004 22:35:58 +0000 Subject: [PATCH] *** empty log message *** git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@154 e5b18d87-469d-4833-9cc0-8cdfa06e9491 --- src/Particle/Walker.h | 1 + src/QMCHamiltonians/QMCHamiltonianBase.cpp | 6 +++++- src/QMCHamiltonians/QMCHamiltonianBase.h | 10 +++++++++- 3 files changed, 15 insertions(+), 2 deletions(-) diff --git a/src/Particle/Walker.h b/src/Particle/Walker.h index bf6599b29..6fcf369da 100644 --- a/src/Particle/Walker.h +++ b/src/Particle/Walker.h @@ -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 }; diff --git a/src/QMCHamiltonians/QMCHamiltonianBase.cpp b/src/QMCHamiltonians/QMCHamiltonianBase.cpp index 37ebecf78..9608e38f6 100644 --- a/src/QMCHamiltonians/QMCHamiltonianBase.cpp +++ b/src/QMCHamiltonians/QMCHamiltonianBase.cpp @@ -1,4 +1,4 @@ -////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////// // (c) Copyright 2003 by Jeongnim Kim ////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////// @@ -81,6 +81,10 @@ QMCHamiltonian::evaluate(ParticleSet& P) { for(; ievaluate(P,Hvalue[i]); } + /* + cout << "QMCHBase.cpp: WOSVAR = " << P.Properties(WOSVAR) << endl; + cout << "QMCHBase.cpp: ELOCAL = " << P.Properties(LOCALENERGY) << endl; + */ return Hvalue[i]=esum; } diff --git a/src/QMCHamiltonians/QMCHamiltonianBase.h b/src/QMCHamiltonians/QMCHamiltonianBase.h index e1acde7bc..d4c628991 100644 --- a/src/QMCHamiltonians/QMCHamiltonianBase.h +++ b/src/QMCHamiltonians/QMCHamiltonianBase.h @@ -32,10 +32,12 @@ namespace ohmmsqmc { struct QMCHamiltonianBase: public QMCTraits { + RealType Tau; + typedef ParticleAttrib 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 H;