mirror of https://github.com/QMCPACK/qmcpack.git
New application classes to handle flexible QMC applications.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@347 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
86d48244d0
commit
b90e2ee127
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@ -0,0 +1,93 @@
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PROJECT(newqmc)
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####################################
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# common wavefunctions and hamiltonians
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####################################
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SET(WFSRCS
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../QMCWaveFunctions/OrbitalBuilderBase.cpp
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../QMCWaveFunctions/AtomicOrbitals/HFAtomicSTOSet.cpp
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../QMCWaveFunctions/AtomicOrbitals/HFAtomicSTOSetBuilder.cpp
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../QMCWaveFunctions/AtomicOrbitals/HeSTOClementiRottie.cpp
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../QMCWaveFunctions/MolecularOrbitals/STOMolecularOrbitals.cpp
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../QMCWaveFunctions/MolecularOrbitals/RGFBuilderBase.cpp
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../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp
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../QMCWaveFunctions/MolecularOrbitals/GTO2GridBuilder.cpp
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../QMCWaveFunctions/MolecularOrbitals/Any2GridBuilder.cpp
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../QMCWaveFunctions/MolecularOrbitals/NumericalRGFBuilder.cpp
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../QMCWaveFunctions/MolecularOrbitals/GridMolecularOrbitals.cpp
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../QMCWaveFunctions/MolecularOrbitals/MolecularOrbitalBuilder.cpp
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../QMCWaveFunctions/MolecularOrbitals/NumericalMolecularOrbitals.cpp
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../QMCHamiltonians/LocalPPotential.cpp
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../QMCHamiltonians/NonLocalPPotential.cpp
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../QMCHamiltonians/GeCorePolPotential.cpp
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)
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####################################
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# QMC Drivers which implements various QMC algorithms
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####################################
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SET(QMCDRIVERS
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../QMCDrivers/QMCDriver.cpp
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../QMCDrivers/VMC.cpp
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../QMCDrivers/VMCParticleByParticle.cpp
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../QMCDrivers/DMCParticleByParticle.cpp
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../QMCDrivers/VMC_OPT.cpp
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../QMCDrivers/MolecuDMC.cpp
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../QMCDrivers/ReptationMC.cpp
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../Estimators/ScalarEstimatorManager.cpp
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)
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####################################
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#sources for new qmcapp, general QMC code to handle multiple
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#configurations, hamiltonians and wavefunctions.
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####################################
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SET(MAINSRCS
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${WFSRCS}
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${QMCDRIVERS}
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ParticleSetPool.cpp
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WaveFunctionPool.cpp
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HamiltonianPool.cpp
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QMCAppBase.cpp
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QMCMain.cpp
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qmcapp.cpp
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)
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####################################
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# sources for mo2grid
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####################################
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SET(MOSRCS
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${WFSRCS}
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${QMCDRIVERS}
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QMCAppBase.cpp
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MO2Grid3D.cpp
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mo2grid3d_main.cpp
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)
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####################################
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# link lapack/blas and fortran library
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####################################
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LINK_LIBRARIES(
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${LAPACK_LIBRARY}
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${BLAS_LIBRARY}
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${FORTRAN_LIBS}
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)
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####################################
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# adding thread library: e.g., -lguide -lpthread
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####################################
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IF(${BLAS_EXTRA_LIBRARY} MATCHES "guide")
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LINK_LIBRARIES(${BLAS_EXTRA_LIBRARY} ${CMAKE_THREAD_LIBS_INIT})
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ELSE(${BLAS_EXTRA_LIBRARY} MATCHES "guide")
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LINK_LIBRARIES(${CMAKE_THREAD_LIBS_INIT})
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ENDIF(${BLAS_EXTRA_LIBRARY} MATCHES "guide")
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####################################
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# build mo2grid3d executable
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####################################
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ADD_EXECUTABLE(mo2grid3d ${MOSRCS})
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TARGET_LINK_LIBRARIES(mo2grid3d qmc qmcbase)
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####################################
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#general qmcapp for multiple configurations, hamiltonians and wavefunctions.
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####################################
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ADD_EXECUTABLE(oops ${MAINSRCS})
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TARGET_LINK_LIBRARIES(oops qmc qmcbase)
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//////////////////////////////////////////////////////////////////
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// (c) Copyright 2003- by Jeongnim Kim
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//////////////////////////////////////////////////////////////////
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//////////////////////////////////////////////////////////////////
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// Jeongnim Kim
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// National Center for Supercomputing Applications &
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// Materials Computation Center
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// University of Illinois, Urbana-Champaign
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// Urbana, IL 61801
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// e-mail: jnkim@ncsa.uiuc.edu
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// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
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//
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// Supported by
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// National Center for Supercomputing Applications, UIUC
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// Materials Computation Center, UIUC
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// Department of Physics, Ohio State University
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// Ohio Supercomputer Center
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//////////////////////////////////////////////////////////////////
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// -*- C++ -*-
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#include "QMCApp/HamiltonianPool.h"
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#include "QMCApp/WaveFunctionPool.h"
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#include "QMCApp/ParticleSetPool.h"
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using namespace std;
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#include "OhmmsData/AttributeSet.h"
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#include "Utilities/OhmmsInfo.h"
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#include "QMCHamiltonians/QMCHamiltonian.h"
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#include "QMCHamiltonians/CoulombPotential.h"
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#include "QMCHamiltonians/IonIonPotential.h"
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#include "QMCHamiltonians/LocalPPotential.h"
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#include "QMCHamiltonians/NonLocalPPotential.h"
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#include "QMCHamiltonians/BareKineticEnergy.h"
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namespace ohmmsqmc {
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HamiltonianPool::HamiltonianPool(const char* aname):
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OhmmsElementBase(aname), curH(0), ptclPool(0), psiPool(0){ }
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bool HamiltonianPool::put(xmlNodePtr cur) {
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string id("primary"), htype("generic"), target("e");
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OhmmsAttributeSet hAttrib;
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hAttrib.add(id,"id"); hAttrib.add(id,"name");
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hAttrib.add(htype,"type");
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hAttrib.add(target,"target");
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hAttrib.put(cur);
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ParticleSet* qp=ptclPool->getParticleSet(target);
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if(qp == 0) {
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ERRORMSG("No target particle " << target << " exists.")
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return false;
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}
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curH = getHamiltonian(id);
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if(curH) {
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WARNMSG("hamiltonian with " << id << " is already created. Ignore the input")
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return true;
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}
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curH = new QMCHamiltonian;
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curH->add(new BareKineticEnergy,"Kinetic");
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myPool[id]=curH;
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cur=cur->children;
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while(cur != NULL) {
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string cname((const char*)cur->name);
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if(cname == "pairpot") {
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const xmlChar* t = xmlGetProp(cur,(const xmlChar*)"type");
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if(t == NULL) continue;
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string pot_type((const char*)t);
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if(pot_type == "coulomb") {
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addCoulombPotential(cur,qp);
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} else if(cname == "pseudo") {
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addPseudoPotential(cur,qp);
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}
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}
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cur = cur->next;
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}
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return true;
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}
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void
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HamiltonianPool::addCoulombPotential(xmlNodePtr cur, ParticleSet* target) {
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string a("e"),title("ElecElec");
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OhmmsAttributeSet hAttrib;
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hAttrib.add(title,"id"); hAttrib.add(title,"name");
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hAttrib.add(a,"source");
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hAttrib.put(cur);
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ParticleSet* source = ptclPool->getParticleSet(a);
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if(source ==0) {
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ERRORMSG("Missing source ParticleSet" << a)
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return;
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}
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if(source->getTotalNum()>1) {
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if(source == target) {
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curH->add(new CoulombPotentialAA(*target),title);
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} else {
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curH->add(new CoulombPotentialAB(*source,*target),title);
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}
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}
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}
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void HamiltonianPool::addPseudoPotential(xmlNodePtr cur, ParticleSet* target) {
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string src("i"),title("PseudoPot"),wfname("primary");
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OhmmsAttributeSet pAttrib;
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pAttrib.add(title,"name");
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pAttrib.add(src,"source");
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pAttrib.add(wfname,"wavefunction");
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pAttrib.put(cur);
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ParticleSet* ion=ptclPool->getParticleSet(src);
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if(ion == 0) return;
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TrialWaveFunction* psi = psiPool->getWaveFunction(wfname);
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if(psi == 0) return;
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LOGMSG("Creating non-local pseudopotential nuclei = " << src)
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curH->add(new NonLocalPPotential(*ion,*target,*psi), title);
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}
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bool HamiltonianPool::put(std::istream& is) {
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return true;
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}
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bool HamiltonianPool::get(std::ostream& os) const {
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return true;
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}
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void HamiltonianPool::reset() {
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}
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}
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/***************************************************************************
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* $RCSfile$ $Author$
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* $Revision$ $Date$
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* $Id$
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***************************************************************************/
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@ -0,0 +1,77 @@
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//////////////////////////////////////////////////////////////////
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// (c) Copyright 2003- by Jeongnim Kim
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//////////////////////////////////////////////////////////////////
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//////////////////////////////////////////////////////////////////
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// Jeongnim Kim
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// National Center for Supercomputing Applications &
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// Materials Computation Center
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// University of Illinois, Urbana-Champaign
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// Urbana, IL 61801
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// e-mail: jnkim@ncsa.uiuc.edu
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// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
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//
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// Supported by
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// National Center for Supercomputing Applications, UIUC
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// Materials Computation Center, UIUC
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// Department of Physics, Ohio State University
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// Ohio Supercomputer Center
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//////////////////////////////////////////////////////////////////
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// -*- C++ -*-
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#ifndef OHMMS_QMC_QMCHAMILTONIANS_H
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#define OHMMS_QMC_QMCHAMILTONIANS_H
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#include "OhmmsData/OhmmsElementBase.h"
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#include <map>
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namespace ohmmsqmc {
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class ParticleSet;
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class QMCHamiltonian;
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class ParticleSetPool;
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class WaveFunctionPool;
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/* A collection of ParticleSet
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*/
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class HamiltonianPool : public OhmmsElementBase {
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public:
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typedef std::map<std::string,QMCHamiltonian*> PoolType;
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HamiltonianPool(const char* aname = "hamiltonian");
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bool get(std::ostream& os) const;
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bool put(std::istream& is);
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bool put(xmlNodePtr cur);
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void reset();
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inline bool empty() const { return myPool.empty();}
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QMCHamiltonian* getHamiltonian(const std::string& pname) {
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PoolType::iterator hit(myPool.find(pname));
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if(hit == myPool.end())
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return 0;
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else
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(*hit).second;
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}
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inline void setParticleSetPool(ParticleSetPool* pset) { ptclPool=pset;}
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inline void setWaveFunctionPool(WaveFunctionPool* pset) { psiPool=pset;}
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void addCoulombPotential(xmlNodePtr cur, ParticleSet* target);
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void addPseudoPotential(xmlNodePtr cur, ParticleSet* target);
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private:
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QMCHamiltonian* curH;
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ParticleSetPool* ptclPool;
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WaveFunctionPool* psiPool;
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PoolType myPool;
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};
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}
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#endif
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/***************************************************************************
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* $RCSfile$ $Author$
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* $Revision$ $Date$
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* $Id$
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***************************************************************************/
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@ -0,0 +1,450 @@
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//////////////////////////////////////////////////////////////////
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// (c) Copyright 2003- by Jeongnim Kim
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//////////////////////////////////////////////////////////////////
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//////////////////////////////////////////////////////////////////
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// Jeongnim Kim
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// National Center for Supercomputing Applications &
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// Materials Computation Center
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// University of Illinois, Urbana-Champaign
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// Urbana, IL 61801
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// e-mail: jnkim@ncsa.uiuc.edu
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// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
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//
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// Supported by
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// National Center for Supercomputing Applications, UIUC
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// Materials Computation Center, UIUC
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// Department of Physics, Ohio State University
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// Ohio Supercomputer Center
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//////////////////////////////////////////////////////////////////
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// -*- C++ -*-
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#include "QMCApp/MO2Grid3D.h"
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#include "Utilities/OhmmsInfo.h"
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#include "Particle/DistanceTableData.h"
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#include "Particle/DistanceTable.h"
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#include "ParticleIO/XMLParticleIO.h"
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#include "QMCWaveFunctions/MolecularOrbitals/GridMolecularOrbitals.h"
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#include "QMCWaveFunctions/LCOrbitals.h"
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#include "OhmmsData/AttributeSet.h"
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#include "Numerics/HDFSTLAttrib.h"
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#include "Numerics/HDFTriCubicSpline.h"
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#include "Utilities/Clock.h"
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#include "QMCTools/QMCUtilities.h"
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namespace ohmmsqmc {
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MO2Grid3D::MO2Grid3D(int argc, char** argv): QMCAppBase(argc,argv) {
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el.setName("e");
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int iu = el.Species.addSpecies("u");
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int id = el.Species.addSpecies("d");
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int icharge = el.Species.addAttribute("charge");
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el.Species(icharge,iu) = -1;
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el.Species(icharge,id) = -1;
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}
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///destructor
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MO2Grid3D::~MO2Grid3D() {
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DEBUGMSG("MO2Grid3D::~MO2Grid3D")
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map<string,TriCubicSplineT<ValueType>* >::iterator it(SPOSet.begin());
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while(it != SPOSet.end()) {
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if((*it).second) delete (*it).second; ++it;
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}
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}
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bool MO2Grid3D::validateXML() {
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return true;
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}
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bool MO2Grid3D::execute() {
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xmlXPathContextPtr m_context = xmlXPathNewContext(m_doc);
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if(!setParticleSets(m_root)) {
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ERRORMSG("Failed to initialize the ions and electrons. Exit now.")
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return false;
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}
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setWavefunctions(m_root);
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string fname(myProject.CurrentRoot());
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fname.append(".debug");
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ofstream fout(fname.c_str());
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fout << "Ionic configuration : " << ion.getName() << endl;
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ion.get(fout);
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fout << "Electronic configuration : " << el.getName() << endl;
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el.get(fout);
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Psi.VarList.print(fout);
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//return false to stop it
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return false;
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}
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bool MO2Grid3D::setParticleSets(xmlNodePtr aroot) {
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bool init_els = determineNumOfElectrons(el,m_context);
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xmlXPathObjectPtr result
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= xmlXPathEvalExpression((const xmlChar*)"//particleset",m_context);
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xmlNodePtr el_ptr=NULL, ion_ptr=NULL;
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for(int i=0; i<result->nodesetval->nodeNr; i++) {
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xmlNodePtr cur=result->nodesetval->nodeTab[i];
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xmlChar* aname= xmlGetProp(cur,(const xmlChar*)"name");
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if(aname) {
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char fc = aname[0];
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if(fc == 'e') { el_ptr=cur;}
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else if(fc == 'i') {ion_ptr=cur;}
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}
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}
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bool donotresize = false;
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if(init_els) {
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el.setName("e");
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XMLReport("The configuration for electrons is already determined by the wave function")
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donotresize = true;
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}
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if(ion_ptr) {
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XMLParticleParser pread(ion);
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pread.put(ion_ptr);
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}
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if(el_ptr) {
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XMLParticleParser pread(el,donotresize);
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pread.put(el_ptr);
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}
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xmlXPathFreeObject(result);
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if(!ion.getTotalNum()) {
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ion.setName("i");
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ion.create(1);
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ion.R[0] = 0.0;
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}
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return true;
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}
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bool MO2Grid3D::setWavefunctions(xmlNodePtr aroot) {
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xmlXPathObjectPtr result
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= xmlXPathEvalExpression((const xmlChar*)"//determinantset",m_context);
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///make a temporary array to pass over JastrowBuilder
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vector<ParticleSet*> PtclSets;
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PtclSets.push_back(&ion);
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PtclSets.push_back(&el);
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bool foundwfs=true;
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if(xmlXPathNodeSetIsEmpty(result->nodesetval)) {
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ERRORMSG("wavefunction/determinantset is missing. Exit." << endl)
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foundwfs=false;
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} else {
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xmlNodePtr cur = result->nodesetval->nodeTab[0];
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const xmlChar* a=xmlGetProp(cur,(const xmlChar*)"src");
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if(a) { //need to open an external file
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xmlDocPtr tdoc = xmlParseFile((const char*)a);
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if (tdoc == NULL) {
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xmlFreeDoc(tdoc);
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foundwfs=false;
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} else {
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foundwfs=setWavefunctions(xmlDocGetRootElement(tdoc));
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}
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} else {
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generateNumericalOrbitals(cur);
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}
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}
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xmlXPathFreeObject(result);
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return foundwfs;
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}
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void
|
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MO2Grid3D::copyOrbitalSet(map<string,TriCubicSplineT<ValueType>* >& other) {
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|
||||
map<string,TriCubicSplineT<ValueType>* >::iterator it(SPOSet.begin());
|
||||
while(it != SPOSet.end()) {
|
||||
other[(*it).first]=(*it).second; ++it;
|
||||
}
|
||||
//clear the set so that it does not delete the objects
|
||||
SPOSet.clear();
|
||||
}
|
||||
|
||||
xmlNodePtr MO2Grid3D::generateNumericalOrbitals(xmlNodePtr cur) {
|
||||
|
||||
LOGMSG("MO2Grid3D::generateNumericalOrbitals from Molecular Orbitals")
|
||||
xmlNodePtr curRoot=cur;
|
||||
string troot(myProject.m_title);
|
||||
const xmlChar* a=xmlGetProp(cur,(const xmlChar*)"target");
|
||||
if(a) {
|
||||
troot = (const char*)a;
|
||||
}
|
||||
|
||||
GridMolecularOrbitals Original(el,Psi,ion);
|
||||
|
||||
typedef GridMolecularOrbitals::BasisSetType BasisSetType;
|
||||
typedef LCOrbitals<BasisSetType> SPOSetType;
|
||||
|
||||
int nels=0;
|
||||
|
||||
std::vector<RealType> ri(3,-5.0);
|
||||
std::vector<RealType> rf(3,5.0);
|
||||
std::vector<int> npts(3,101);
|
||||
|
||||
vector<SPOSetType*> InOrbs;
|
||||
map<string,int> DetCounter;
|
||||
vector<xmlNodePtr> SlaterDetPtr;
|
||||
xmlNodePtr splinePtr=0, firstSlaterDetPtr=0;
|
||||
BasisSetType *basisSet=0;
|
||||
vector<xmlNodePtr> nodeToBeRemoved;
|
||||
cur = cur->xmlChildrenNode;
|
||||
int idir=0;
|
||||
|
||||
//first pass to check if basisset is used
|
||||
while(cur != NULL) {
|
||||
string cname((const char*)(cur->name));
|
||||
if(cname == "spline") {
|
||||
splinePtr=cur; // save spline data
|
||||
xmlNodePtr tcur = cur->xmlChildrenNode;
|
||||
while(tcur != NULL) {
|
||||
string tname((const char*)(tcur->name));
|
||||
if(tname == "grid") {
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"dir");
|
||||
if(a) { idir=atoi((const char*)a);}
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"ri");
|
||||
if(a) { ri[idir]=atof((const char*)a);}
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"rf");
|
||||
if(a) { rf[idir]=atof((const char*)a);}
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"npts");
|
||||
if(a) { npts[idir]=atoi((const char*)a);}
|
||||
}
|
||||
tcur = tcur->next;
|
||||
}
|
||||
} else if(cname == OrbitalBuilderBase::basisset_tag) {
|
||||
//basisptr=cur;
|
||||
nodeToBeRemoved.push_back(cur);
|
||||
basisSet = Original.addBasisSet(cur);
|
||||
}
|
||||
cur = cur->next;
|
||||
}
|
||||
|
||||
//basisset is not given. return 0
|
||||
if(basisSet == 0) return 0;
|
||||
|
||||
cur = curRoot->xmlChildrenNode;
|
||||
while(cur != NULL) {
|
||||
string cname((const char*)(cur->name));
|
||||
if(cname == OrbitalBuilderBase::sd_tag) {
|
||||
if(firstSlaterDetPtr==0) firstSlaterDetPtr=cur;
|
||||
SlaterDetPtr.push_back(cur);
|
||||
nels=0;
|
||||
xmlNodePtr tcur = cur->xmlChildrenNode;
|
||||
while(tcur != NULL) {
|
||||
string tname((const char*)(tcur->name));
|
||||
if(tname == OrbitalBuilderBase::det_tag) {
|
||||
bool newset=true;
|
||||
string detname("det");
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"id");
|
||||
if(a) {
|
||||
detname = (const char*)a;
|
||||
} else {
|
||||
//when id is not given, newset is set to false
|
||||
if(DetCounter.size()) newset=false;
|
||||
}
|
||||
string detref(detname);
|
||||
//else {
|
||||
// ostringstream idassigned(detname);
|
||||
// idassigned << "dummy";
|
||||
//}
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"ref");
|
||||
if(a) {
|
||||
detref=(const char*)a;
|
||||
if(DetCounter.find(detref) != DetCounter.end()) {
|
||||
newset=false;
|
||||
}
|
||||
}
|
||||
a=xmlGetProp(tcur,(const xmlChar*)"orbitals");
|
||||
int norbs = atoi((const char*)a);
|
||||
xmlNodePtr c=tcur->children;
|
||||
while(c != NULL) {
|
||||
nodeToBeRemoved.push_back(c);c=c->next;
|
||||
}
|
||||
if(newset) {
|
||||
SPOSetType* psi=new SPOSetType(basisSet,nels);
|
||||
psi->put(tcur);
|
||||
psi->setName(detname);
|
||||
psi->resize(norbs);
|
||||
|
||||
DetCounter[detname]=InOrbs.size();
|
||||
InOrbs.push_back(psi);
|
||||
//InOrbs[detname]=psi;
|
||||
}
|
||||
|
||||
//add src attribute
|
||||
string detsrc=troot+"."+detref;
|
||||
if(xmlHasProp(tcur,(const xmlChar*)"src")) {
|
||||
xmlSetProp(tcur,(const xmlChar*)"src",(const xmlChar*)detsrc.c_str());
|
||||
} else {
|
||||
xmlNewProp(tcur,(const xmlChar*)"src",(const xmlChar*)detsrc.c_str());
|
||||
}
|
||||
nels+=norbs;
|
||||
}
|
||||
tcur = tcur->next;
|
||||
}
|
||||
}
|
||||
cur = cur->next;
|
||||
}
|
||||
|
||||
//resize with respect to the number of electrons
|
||||
basisSet->resize(nels);
|
||||
|
||||
//DistanceTable::create(1);
|
||||
el.setUpdateMode(MCWalkerConfiguration::Update_Particle);
|
||||
|
||||
//Need only one electron to calculate this
|
||||
//map<string,SPOSetType*>::iterator oit(InOrbs.begin());
|
||||
//Create one-dimensional grids for three orthogonal directions
|
||||
typedef LinearGrid<double> GridType;
|
||||
GridType *gridX=new GridType;
|
||||
GridType *gridY=new GridType;
|
||||
GridType *gridZ=new GridType;
|
||||
|
||||
gridX->set(ri[0],rf[0],npts[0]);
|
||||
gridY->set(ri[1],rf[1],npts[1]);
|
||||
gridZ->set(ri[2],rf[2],npts[2]);
|
||||
|
||||
typedef TriCubicSplineT<ValueType> NOType;
|
||||
|
||||
XYZCubicGrid<RealType> *grid3 = new XYZCubicGrid<RealType>(gridX,gridY,gridZ);
|
||||
|
||||
int ntot = npts[0]*npts[1]*npts[2];
|
||||
//vector<ValueType> phi(inorb->numOrbitals(),0.0);
|
||||
vector<ValueType> dat(ntot);
|
||||
|
||||
Pooma::Clock timer;
|
||||
char oname[128];
|
||||
//sprintf(oname,"%s.wf.xml",troot.c_str());
|
||||
//ofstream oxml(oname);
|
||||
//oxml << "<?xml version=\"1.0\"?>" << endl;
|
||||
//oxml << "<determinantset type=\"spline3d\" src=\"" << troot << "\">" << endl;
|
||||
//oxml << " <basisset ref=\"i\">" << endl;
|
||||
//oxml << " <distancetable source=\"i\" target=\"e\"/>" << endl;
|
||||
//oxml << " <spline type=\"cubic\">" << endl;
|
||||
//oxml << " <grid dir=\"0\" ri=\""<<ri[0] << "\" rf=\"" << rf[0] << "\" npts=\"" << npts[0] << "\"/>" << endl;
|
||||
//oxml << " <grid dir=\"1\" ri=\""<<ri[1] << "\" rf=\"" << rf[1] << "\" npts=\"" << npts[1] << "\"/>" << endl;
|
||||
//oxml << " <grid dir=\"2\" ri=\""<<ri[2] << "\" rf=\"" << rf[2] << "\" npts=\"" << npts[2] << "\"/>" << endl;
|
||||
//oxml << " </spline>" << endl;
|
||||
//oxml << "</determinantset>" << endl;
|
||||
cout << "XYZCubicGrid " << endl;
|
||||
cout << " x " << ri[0] << " " << rf[0] << " " << npts[0] << endl;
|
||||
cout << " y " << ri[1] << " " << rf[1] << " " << npts[1] << endl;
|
||||
cout << " z " << ri[2] << " " << rf[2] << " " << npts[2] << endl;
|
||||
|
||||
std::vector<RealType> lapsed_time(5,0.0);
|
||||
PosType pos(el.R[0]);
|
||||
map<string,int>::iterator dit(DetCounter.begin());
|
||||
|
||||
//loop over unique determinant sets
|
||||
while(dit != DetCounter.end()) {
|
||||
|
||||
SPOSetType* inorb=InOrbs[(*dit).second];
|
||||
string detID((*dit).first);
|
||||
|
||||
for(int iorb=0; iorb<inorb->numOrbitals(); iorb++) { //evaluate the values on the grid points
|
||||
NOType *torb = new NOType(grid3);
|
||||
timer.start();
|
||||
for(int ix=1; ix<npts[0]-1; ix++) {
|
||||
RealType x((*gridX)(ix));
|
||||
for(int iy=1; iy<npts[1]-1; iy++) {
|
||||
RealType y((*gridY)(iy));
|
||||
for(int iz=1; iz<npts[2]-1; iz++) {
|
||||
PosType dr(x,y,(*gridZ)(iz));
|
||||
PosType newpos(el.makeMove(0,dr-pos));
|
||||
(*torb)(ix,iy,iz) = inorb->evaluate(el,0,iorb);
|
||||
}
|
||||
}
|
||||
}
|
||||
timer.stop();
|
||||
lapsed_time[0]+= timer.cpu_time();
|
||||
|
||||
//spline
|
||||
timer.start();
|
||||
torb->reset(false);
|
||||
timer.stop();
|
||||
lapsed_time[1]+= timer.cpu_time();
|
||||
|
||||
//test
|
||||
timer.start();
|
||||
for(int ix=0; ix<npts[0]-1; ix++) {
|
||||
double x((*gridX)(ix));
|
||||
for(int iy=0; iy<npts[1]-1; iy++) {
|
||||
double y((*gridY)(iy));
|
||||
int offset=npts[2]*(iy+npts[1]*ix);
|
||||
for(int iz=0; iz<npts[2]-1; iz++,offset++) {
|
||||
TinyVector<double,3> p(x,y,(*gridZ)(iz));
|
||||
dat[offset]=torb->evaluate(p);
|
||||
}
|
||||
}
|
||||
}
|
||||
timer.stop();
|
||||
lapsed_time[2]+= timer.cpu_time();
|
||||
|
||||
timer.start();
|
||||
sprintf(oname,"%s.%s.wf%04d.h5",troot.c_str(),detID.c_str(),iorb);
|
||||
hid_t h_file = H5Fcreate(oname,H5F_ACC_TRUNC,H5P_DEFAULT,H5P_DEFAULT);
|
||||
HDFAttribIO<std::vector<double> > dump(dat,npts);
|
||||
dump.write(h_file,"Orbital");
|
||||
HDFAttribIO<TriCubicSplineT<double> > dump1(*torb);
|
||||
dump1.write(h_file,"CubicSpline");
|
||||
H5Fclose(h_file);
|
||||
timer.stop();
|
||||
lapsed_time[3]+= timer.cpu_time();
|
||||
|
||||
//add to SPOSet
|
||||
sprintf(oname,"%s.%s.wf%04d",troot.c_str(),detID.c_str(),iorb);
|
||||
SPOSet[oname]=torb;
|
||||
}
|
||||
++dit;
|
||||
}
|
||||
cout << "Timing results in sec" << endl;
|
||||
cout << "Function evaluation " << nels << " orbitals = " << lapsed_time[0] << endl;
|
||||
//cout << "Function evaluation " << inorb->numOrbitals() << " orbitals = " << lapsed_time[0] << endl;
|
||||
cout << "Spline coefficients = " << lapsed_time[1] << endl;
|
||||
cout << "Testing spline = " << lapsed_time[2] << endl;
|
||||
cout << "Writing hdf5 files = " << lapsed_time[3] << endl;
|
||||
//HDFAttribIO<TriCubicSplineT<double> > dump1(torb);
|
||||
//dump1.write(h_file,"spline0000");
|
||||
//
|
||||
|
||||
for(int i=0; i<nodeToBeRemoved.size(); i++) {
|
||||
xmlUnlinkNode(nodeToBeRemoved[i]);
|
||||
xmlFreeNode(nodeToBeRemoved[i]);
|
||||
}
|
||||
xmlSetProp(curRoot,(const xmlChar*)"type",(const xmlChar*)"spline3d");
|
||||
|
||||
//spline is missing
|
||||
if(splinePtr == 0) {
|
||||
splinePtr = xmlNewNode(NULL,(const xmlChar*)"spline");
|
||||
for(int idir=0; idir<3; idir++) {
|
||||
xmlNodePtr x = xmlNewNode(NULL,(const xmlChar*)"grid");
|
||||
std::ostringstream dir_str, ri_str, rf_str, npts_str;
|
||||
dir_str << idir; ri_str << ri[idir]; rf_str << rf[idir]; npts_str << npts[idir];
|
||||
xmlNewProp(x,(const xmlChar*)"dir", (const xmlChar*)dir_str.str().c_str());
|
||||
xmlNewProp(x,(const xmlChar*)"ri", (const xmlChar*)ri_str.str().c_str());
|
||||
xmlNewProp(x,(const xmlChar*)"rf", (const xmlChar*)rf_str.str().c_str());
|
||||
xmlNewProp(x,(const xmlChar*)"npts",(const xmlChar*)npts_str.str().c_str());
|
||||
xmlAddChild(splinePtr,x);
|
||||
}
|
||||
xmlAddPrevSibling(firstSlaterDetPtr,splinePtr);
|
||||
}
|
||||
|
||||
//clean up temporary orbitals
|
||||
for(int i=0; i<InOrbs.size(); i++) delete InOrbs[i];
|
||||
|
||||
//return the modified node
|
||||
return curRoot;
|
||||
}
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,83 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_MOLECULARORBITALS2GRID3D_H
|
||||
#define OHMMS_QMC_MOLECULARORBITALS2GRID3D_H
|
||||
|
||||
#include "QMCApp/QMCAppBase.h"
|
||||
#include "Particle/MCWalkerConfiguration.h"
|
||||
#include "QMCWaveFunctions/TrialWaveFunction.h"
|
||||
#include "Numerics/TriCubicSplineT.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
/** An application to transform Molecular Orbitals on a regular grid
|
||||
*/
|
||||
class MO2Grid3D: public QMCAppBase {
|
||||
|
||||
public:
|
||||
|
||||
typedef OrbitalBase::RealType RealType;
|
||||
typedef OrbitalBase::ValueType ValueType;
|
||||
typedef OrbitalBase::PosType PosType;
|
||||
|
||||
///constructor
|
||||
MO2Grid3D(int argc, char** argv);
|
||||
|
||||
///destructor
|
||||
~MO2Grid3D();
|
||||
|
||||
///validate an input file
|
||||
bool validateXML();
|
||||
|
||||
///do something
|
||||
bool execute();
|
||||
|
||||
///generate a set of numerical orbitals
|
||||
xmlNodePtr generateNumericalOrbitals(xmlNodePtr cur);
|
||||
|
||||
/** transfer the wavefunction to other
|
||||
* @param other container to which SPOSet will be copied.
|
||||
*
|
||||
* This function is introduced for an OrbitalBuilder object
|
||||
* which takes a normal XML file for Molecular Orbitals represented
|
||||
* by radial orbitals and spherical harmonics and requests
|
||||
* mapping to numerical 3D data for QMC.
|
||||
* See QMCWaveFunctions/NumericalOrbitalBuilder.cpp
|
||||
*/
|
||||
void copyOrbitalSet(map<string,TriCubicSplineT<ValueType>* >& other);
|
||||
|
||||
private:
|
||||
|
||||
xmlXPathContextPtr m_context;
|
||||
MCWalkerConfiguration el;
|
||||
ParticleSet ion;
|
||||
TrialWaveFunction Psi;
|
||||
bool setParticleSets(xmlNodePtr aroot);
|
||||
|
||||
bool setWavefunctions(xmlNodePtr aroot);
|
||||
map<string,TriCubicSplineT<ValueType>* > SPOSet;
|
||||
};
|
||||
}
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,70 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#include "QMCApp/ParticleSetPool.h"
|
||||
#include "OhmmsData/AttributeSet.h"
|
||||
#include "ParticleIO/XMLParticleIO.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
ParticleSetPool::ParticleSetPool(const char* aname):
|
||||
OhmmsElementBase(aname){ }
|
||||
|
||||
bool ParticleSetPool::put(xmlNodePtr cur) {
|
||||
|
||||
string id("e"), role("none");
|
||||
OhmmsAttributeSet pAttrib;
|
||||
pAttrib.add(id,"id"); pAttrib.add(id,"name");
|
||||
pAttrib.add(role,"role");
|
||||
|
||||
//backward compatibility
|
||||
if(id == "e" && role=="none") role="MC";
|
||||
|
||||
ParticleSet* pTemp = getParticleSet(id);
|
||||
if(pTemp == 0) {
|
||||
pTemp = new MCWalkerConfiguration;
|
||||
//if(role == "MC")
|
||||
// pTemp = new MCWalkerConfiguration;
|
||||
//else
|
||||
// pTemp = new ParticleSet;
|
||||
myPool[id] = pTemp;
|
||||
XMLParticleParser pread(*pTemp);
|
||||
return pread.put(cur);
|
||||
}//possible overwrite
|
||||
|
||||
return true;
|
||||
}
|
||||
|
||||
bool ParticleSetPool::put(std::istream& is) {
|
||||
return true;
|
||||
}
|
||||
|
||||
bool ParticleSetPool::get(std::ostream& os) const {
|
||||
return true;
|
||||
}
|
||||
|
||||
void ParticleSetPool::reset() {
|
||||
|
||||
}
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,72 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_PARTICLESETPOOL_H
|
||||
#define OHMMS_QMC_PARTICLESETPOOL_H
|
||||
|
||||
#include "OhmmsData/OhmmsElementBase.h"
|
||||
#include "Particle/MCWalkerConfiguration.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
/* A collection of ParticleSet
|
||||
*/
|
||||
class ParticleSetPool : public OhmmsElementBase {
|
||||
|
||||
public:
|
||||
|
||||
typedef map<string,ParticleSet*> PoolType;
|
||||
|
||||
ParticleSetPool(const char* aname = "particleset");
|
||||
|
||||
bool get(std::ostream& os) const;
|
||||
bool put(std::istream& is);
|
||||
bool put(xmlNodePtr cur);
|
||||
void reset();
|
||||
inline bool empty() const { return myPool.empty();}
|
||||
|
||||
ParticleSet* getParticleSet(const string& pname) {
|
||||
map<string,ParticleSet*>::iterator pit(myPool.find(pname));
|
||||
if(pit == myPool.end())
|
||||
return 0;
|
||||
else
|
||||
(*pit).second;
|
||||
}
|
||||
|
||||
MCWalkerConfiguration* getWalkerSet(const string& pname) {
|
||||
map<string,ParticleSet*>::iterator pit(myPool.find(pname));
|
||||
if(pit == myPool.end())
|
||||
return 0;
|
||||
else
|
||||
return dynamic_cast<MCWalkerConfiguration*>((*pit).second);
|
||||
}
|
||||
|
||||
inline PoolType& getPool() { return myPool;}
|
||||
|
||||
private:
|
||||
|
||||
map<string,ParticleSet*> myPool;
|
||||
};
|
||||
}
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,78 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#include "QMCApp/QMCAppBase.h"
|
||||
#include "Utilities/OhmmsInfo.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
QMCAppBase::QMCAppBase(int argc, char** argv):
|
||||
m_doc(NULL),m_root(NULL)
|
||||
{
|
||||
}
|
||||
|
||||
QMCAppBase::~QMCAppBase() {
|
||||
if(m_doc != NULL) {
|
||||
xmlFreeDoc(m_doc);
|
||||
}
|
||||
DEBUGMSG("QMCAppBase::~QMCAppBase")
|
||||
}
|
||||
|
||||
/** parse an input file
|
||||
* @param infile name of an input file
|
||||
* @return true, if the document is a valid xml file.
|
||||
*
|
||||
* The data members m_doc and m_root point to the "current" document and
|
||||
* root element.
|
||||
*/
|
||||
bool QMCAppBase::parse(const string& infile) {
|
||||
|
||||
//clear the context and document
|
||||
if(m_doc != NULL) xmlFreeDoc(m_doc);
|
||||
|
||||
// build an XML tree from a the file;
|
||||
m_doc = xmlParseFile(infile.c_str());
|
||||
if (m_doc == NULL) {
|
||||
ERRORMSG("File " << infile << " is invalid")
|
||||
return false;
|
||||
}
|
||||
|
||||
// Check the document is of the right kind
|
||||
xmlNodePtr cur = xmlDocGetRootElement(m_doc);
|
||||
if (cur == NULL) {
|
||||
ERRORMSG("Empty document");
|
||||
return false;
|
||||
}
|
||||
|
||||
//set the root and create the context map
|
||||
m_root = cur;
|
||||
return true;
|
||||
}
|
||||
|
||||
void QMCAppBase::saveXml() {
|
||||
string newxml(myProject.CurrentRoot());
|
||||
newxml.append(".cont.xml");
|
||||
xmlSaveFormatFile(newxml.c_str(),m_doc,1);
|
||||
}
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,66 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_QMCAPPLICATIONBASE_H
|
||||
#define OHMMS_QMC_QMCAPPLICATIONBASE_H
|
||||
|
||||
#include "OhmmsData/OhmmsElementBase.h"
|
||||
#include "OhmmsApp/ProjectData.h"
|
||||
#include "OhmmsApp/RandomNumberControl.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
/** Main application to perform QMC simulations
|
||||
*
|
||||
* This is a generalized QMC application which can handle multiple particle sets,
|
||||
* walker configurations, hamiltonians and wavefunctions
|
||||
*/
|
||||
class QMCAppBase {
|
||||
|
||||
public:
|
||||
|
||||
///constructor
|
||||
QMCAppBase(int argc, char** argv);
|
||||
|
||||
///destructor
|
||||
~QMCAppBase();
|
||||
|
||||
bool parse(const string& infile);
|
||||
void saveXml();
|
||||
virtual bool validateXML() = 0;
|
||||
virtual bool execute() = 0;
|
||||
|
||||
protected:
|
||||
|
||||
xmlDocPtr m_doc;
|
||||
xmlNodePtr m_root;
|
||||
|
||||
///project description
|
||||
OHMMS::ProjectData myProject;
|
||||
|
||||
///random number controller
|
||||
OHMMS::RandomNumberControl myRandomControl;
|
||||
};
|
||||
}
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,323 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#include "QMCApp/QMCMain.h"
|
||||
#include "QMCApp/ParticleSetPool.h"
|
||||
#include "QMCApp/WaveFunctionPool.h"
|
||||
#include "QMCApp/HamiltonianPool.h"
|
||||
#include "QMCWaveFunctions/TrialWaveFunction.h"
|
||||
#include "QMCHamiltonians/QMCHamiltonian.h"
|
||||
#include "QMCHamiltonians/ConservedEnergy.h"
|
||||
#include "QMCDrivers/VMC.h"
|
||||
#include "QMCDrivers/VMCParticleByParticle.h"
|
||||
#include "QMCDrivers/DMCParticleByParticle.h"
|
||||
#include "QMCDrivers/VMC_OPT.h"
|
||||
#include "QMCDrivers/MolecuDMC.h"
|
||||
#include "QMCDrivers/ReptationMC.h"
|
||||
#include "Utilities/OhmmsInfo.h"
|
||||
#include "Particle/HDFWalkerIO.h"
|
||||
|
||||
using namespace std;
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
QMCMain::QMCMain(int argc, char** argv): QMCAppBase(argc,argv),
|
||||
qmcDriver(0),qmcSystem(0){
|
||||
|
||||
//create ParticleSetPool
|
||||
ptclPool = new ParticleSetPool;
|
||||
|
||||
//create WaveFunctionPool
|
||||
psiPool = new WaveFunctionPool;
|
||||
psiPool->setParticleSetPool(ptclPool);
|
||||
|
||||
//create HamiltonianPool
|
||||
hamPool = new HamiltonianPool;
|
||||
hamPool->setParticleSetPool(ptclPool);
|
||||
hamPool->setWaveFunctionPool(psiPool);
|
||||
}
|
||||
|
||||
///destructor
|
||||
QMCMain::~QMCMain() {
|
||||
DEBUGMSG("QMCMain::~QMCMain")
|
||||
delete hamPool;
|
||||
delete psiPool;
|
||||
delete hamPool;
|
||||
xmlFreeDoc(m_doc);
|
||||
}
|
||||
|
||||
|
||||
bool QMCMain::execute() {
|
||||
|
||||
bool success = validateXML();
|
||||
|
||||
if(!success) return false;
|
||||
|
||||
curMethod = string("invalid");
|
||||
xmlNodePtr cur=m_root->children;
|
||||
while(cur != NULL) {
|
||||
string cname((const char*)cur->name);
|
||||
if(cname == "qmc") runQMC(cur);
|
||||
xmlNodePtr tcur= cur;
|
||||
cur=cur->next;
|
||||
xmlUnlinkNode(tcur);
|
||||
xmlFreeNode(tcur);
|
||||
}
|
||||
|
||||
xmlNodePtr aqmc = xmlNewNode(NULL,(const xmlChar*)"qmc");
|
||||
xmlNewProp(aqmc,(const xmlChar*)"method",(const xmlChar*)"dmc");
|
||||
xmlNodePtr aparam = xmlNewNode(NULL,(const xmlChar*)"parameter");
|
||||
xmlNewProp(aparam,(const xmlChar*)"name",(const xmlChar*)"en_ref");
|
||||
char ref_energy[128];
|
||||
sprintf(ref_energy,"%15.5e",qmcSystem->getLocalEnergy());
|
||||
xmlNodeSetContent(aparam,(const xmlChar*)ref_energy);
|
||||
xmlAddChild(aqmc,aparam);
|
||||
xmlAddChild(m_root,aqmc);
|
||||
|
||||
saveXml();
|
||||
|
||||
return true;
|
||||
}
|
||||
|
||||
/** create basic objects
|
||||
* @return false, if any of the basic objects is not properly created.
|
||||
*
|
||||
* Current xml schema is changing. Instead validating the input file,
|
||||
* we use xpath to create necessary objects. The order follows
|
||||
* - project: determine the simulation title and sequence
|
||||
* - random: initialize random number generator
|
||||
* - particleset: create all the particleset
|
||||
* - wavefunction: create wavefunctions
|
||||
* - hamiltonian: create hamiltonians
|
||||
* Finally, if /simulation/mcwalkerset exists, read the configurations
|
||||
* from the external files.
|
||||
*/
|
||||
bool QMCMain::validateXML() {
|
||||
|
||||
xmlXPathContextPtr m_context = xmlXPathNewContext(m_doc);
|
||||
|
||||
xmlXPathObjectPtr result
|
||||
= xmlXPathEvalExpression((const xmlChar*)"//project",m_context);
|
||||
if(xmlXPathNodeSetIsEmpty(result->nodesetval)) {
|
||||
WARNMSG("Project is not defined")
|
||||
myProject.reset();
|
||||
} else {
|
||||
myProject.put(result->nodesetval->nodeTab[0]);
|
||||
}
|
||||
xmlXPathFreeObject(result);
|
||||
|
||||
//initialize the random number generator
|
||||
xmlNodePtr rptr = myRandomControl.initialize(m_context);
|
||||
if(rptr) {
|
||||
xmlAddChild(m_root,rptr);
|
||||
}
|
||||
|
||||
//check particleset/wavefunction/hamiltonian of the current document
|
||||
processContext(m_context);
|
||||
|
||||
//check if there are any include
|
||||
xmlNodePtr cur=m_root->children;
|
||||
while(cur != NULL) {
|
||||
string cname((const char*)cur->name);
|
||||
|
||||
if(cname == "include") {//file is provided
|
||||
const xmlChar* a=xmlGetProp(cur,(const xmlChar*)"href");
|
||||
if(a) {
|
||||
//root and document are saved
|
||||
xmlNodePtr root_save=m_root;
|
||||
xmlDocPtr doc_save=m_doc;
|
||||
|
||||
//parse a new file
|
||||
m_doc=NULL;
|
||||
parse((const char*)a);
|
||||
xmlXPathContextPtr context_=xmlXPathNewContext(m_doc);
|
||||
processContext(context_);
|
||||
xmlXPathFreeContext(context_);
|
||||
xmlFreeDoc(m_doc);
|
||||
|
||||
//copy the original root and document
|
||||
m_root = root_save;
|
||||
m_doc = doc_save;
|
||||
}
|
||||
}
|
||||
cur=cur->next;
|
||||
}
|
||||
|
||||
if(ptclPool->empty()) {
|
||||
ERRORMSG("Illegal input. Missing particleset ")
|
||||
return false;
|
||||
}
|
||||
if(psiPool->empty()) {
|
||||
|
||||
ERRORMSG("Illegal input. Missing wavefunction. ")
|
||||
return false;
|
||||
}
|
||||
|
||||
if(hamPool->empty()) {
|
||||
ERRORMSG("Illegal input. Missing hamiltonian. ")
|
||||
return false;
|
||||
}
|
||||
|
||||
setMCWalkers(m_context);
|
||||
xmlXPathFreeContext(m_context);
|
||||
return true;
|
||||
}
|
||||
|
||||
void QMCMain::processContext(xmlXPathContextPtr context_) {
|
||||
|
||||
xmlXPathObjectPtr result
|
||||
= xmlXPathEvalExpression((const xmlChar*)"//particleset",context_);
|
||||
for(int i=0; i<result->nodesetval->nodeNr; i++) {
|
||||
ptclPool->put(result->nodesetval->nodeTab[i]);
|
||||
}
|
||||
xmlXPathFreeObject(result);
|
||||
|
||||
result=xmlXPathEvalExpression((const xmlChar*)"//wavefunction",context_);
|
||||
for(int i=0; i<result->nodesetval->nodeNr; i++) {
|
||||
psiPool->put(result->nodesetval->nodeTab[i]);
|
||||
}
|
||||
xmlXPathFreeObject(result);
|
||||
|
||||
result=xmlXPathEvalExpression((const xmlChar*)"//hamiltonian",context_);
|
||||
for(int i=0; i<result->nodesetval->nodeNr; i++) {
|
||||
hamPool->put(result->nodesetval->nodeTab[i]);
|
||||
}
|
||||
xmlXPathFreeObject(result);
|
||||
}
|
||||
|
||||
/** prepare for a QMC run
|
||||
* @param cur qmc element
|
||||
* @return true, if a valid QMCDriver is set.
|
||||
*/
|
||||
bool QMCMain::runQMC(xmlNodePtr cur) {
|
||||
|
||||
string what("invalid");
|
||||
xmlChar* att=xmlGetProp(cur,(const xmlChar*)"method");
|
||||
if(att) what = (const char*)att;
|
||||
//if(qmcDriver) {
|
||||
// if(what == curMethod) {
|
||||
// return true;
|
||||
// } else {
|
||||
// delete qmcDriver;
|
||||
// qmcDriver = 0;
|
||||
// }
|
||||
//}
|
||||
qmcDriver=0;
|
||||
qmcSystem = ptclPool->getWalkerSet("e");
|
||||
TrialWaveFunction* psi= psiPool->getWaveFunction("primary");
|
||||
QMCHamiltonian* h=hamPool->getHamiltonian("primary");
|
||||
|
||||
if (what == "vmc"){
|
||||
h->add(new ConservedEnergy,"Flux");
|
||||
qmcDriver = new VMC(*qmcSystem,*psi,*h);
|
||||
} else if(what == "vmc-ptcl"){
|
||||
h->add(new ConservedEnergy,"Flux");
|
||||
qmcDriver = new VMCParticleByParticle(*qmcSystem,*psi,*h);
|
||||
} else if(what == "dmc"){
|
||||
MolecuDMC *dmc = new MolecuDMC(*qmcSystem,*psi,*h);
|
||||
dmc->setBranchInfo(PrevConfigFile);
|
||||
qmcDriver=dmc;
|
||||
} else if(what == "dmc-ptcl"){
|
||||
DMCParticleByParticle *dmc = new DMCParticleByParticle(*qmcSystem,*psi,*h);
|
||||
dmc->setBranchInfo(PrevConfigFile);
|
||||
qmcDriver=dmc;
|
||||
} else if(what == "optimize"){
|
||||
VMC_OPT *vmc = new VMC_OPT(*qmcSystem,*psi,*h);
|
||||
vmc->addConfiguration(PrevConfigFile);
|
||||
qmcDriver=vmc;
|
||||
} else if(what == "rmc") {
|
||||
qmcDriver = new ReptationMC(*qmcSystem,*psi,*h);
|
||||
//} else if(what == "vmc-multi") {
|
||||
// qmcDriver = new VMCMultiple(*qmcSystem,*psi,*h);
|
||||
}
|
||||
|
||||
if(qmcDriver) {
|
||||
|
||||
LOGMSG("Starting a QMC simulation " << curMethod)
|
||||
qmcDriver->setFileRoot(myProject.CurrentRoot());
|
||||
qmcDriver->process(cur);
|
||||
qmcDriver->run();
|
||||
|
||||
//keeps track of the configuration file
|
||||
PrevConfigFile = myProject.CurrentRoot();
|
||||
|
||||
//change the content of mcwalkerset/@file attribute
|
||||
for(int i=0; i<m_walkerset.size(); i++) {
|
||||
xmlSetProp(m_walkerset[i],
|
||||
(const xmlChar*)"file", (const xmlChar*)myProject.CurrentRoot());
|
||||
}
|
||||
|
||||
myProject.advance();
|
||||
curMethod = what;
|
||||
|
||||
//may want to reuse!
|
||||
delete qmcDriver;
|
||||
} else {
|
||||
return false;
|
||||
}
|
||||
}
|
||||
|
||||
bool QMCMain::setMCWalkers(xmlXPathContextPtr context_) {
|
||||
|
||||
xmlXPathObjectPtr result
|
||||
= xmlXPathEvalExpression((const xmlChar*)"/simulation/mcwalkerset",context_);
|
||||
|
||||
if(xmlXPathNodeSetIsEmpty(result->nodesetval)) {
|
||||
if(m_walkerset.empty()) {
|
||||
xmlNodePtr newnode_ptr = xmlNewNode(NULL,(const xmlChar*)"mcwalkerset");
|
||||
xmlNewProp(newnode_ptr,(const xmlChar*)"file", (const xmlChar*)"nothing");
|
||||
xmlAddChild(m_root,newnode_ptr);
|
||||
m_walkerset.push_back(newnode_ptr);
|
||||
}
|
||||
} else {
|
||||
int pid=OHMMS::Controller->mycontext();
|
||||
for(int iconf=0; iconf<result->nodesetval->nodeNr; iconf++) {
|
||||
int pid_target=pid;
|
||||
xmlNodePtr mc_ptr = result->nodesetval->nodeTab[iconf];
|
||||
m_walkerset.push_back(mc_ptr);
|
||||
xmlChar* att=xmlGetProp(mc_ptr,(const xmlChar*)"file");
|
||||
xmlChar* anode=xmlGetProp(mc_ptr,(const xmlChar*)"node");
|
||||
if(anode) {
|
||||
pid_target = atoi((const char*)anode);
|
||||
}
|
||||
if(pid_target == pid && att) {
|
||||
string cfile((const char*)att);
|
||||
string target("e");
|
||||
xmlChar* pref=xmlGetProp(mc_ptr,(const xmlChar*)"ref");
|
||||
if(pref) target = (const char*)pref;
|
||||
|
||||
MCWalkerConfiguration* el=ptclPool->getWalkerSet(target);
|
||||
XMLReport("Using previous configuration from " << cfile)
|
||||
HDFWalkerInput WO(cfile);
|
||||
//read only the last ensemble of walkers
|
||||
WO.put(*el,-1);
|
||||
PrevConfigFile = cfile;
|
||||
}
|
||||
}
|
||||
}
|
||||
xmlXPathFreeObject(result);
|
||||
|
||||
return true;
|
||||
}
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_MAINAPPLICATIONS_H
|
||||
#define OHMMS_QMC_MAINAPPLICATIONS_H
|
||||
|
||||
#include "QMCApp/QMCAppBase.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
class MCWalkerConfiguration;
|
||||
class QMCDriver;
|
||||
class ParticleSetPool;
|
||||
class WaveFunctionPool;
|
||||
class HamiltonianPool;
|
||||
|
||||
/** Main application to perform QMC simulations
|
||||
*
|
||||
* This is a generalized QMC application which can handle multiple particle sets,
|
||||
* walker configurations, hamiltonians and wavefunctions
|
||||
*/
|
||||
class QMCMain: public QMCAppBase {
|
||||
|
||||
public:
|
||||
|
||||
///constructor
|
||||
QMCMain(int argc, char** argv);
|
||||
|
||||
///destructor
|
||||
~QMCMain();
|
||||
|
||||
bool validateXML();
|
||||
bool execute();
|
||||
|
||||
private:
|
||||
|
||||
std::string curMethod;
|
||||
QMCDriver *qmcDriver;
|
||||
MCWalkerConfiguration *qmcSystem;
|
||||
|
||||
ParticleSetPool* ptclPool;
|
||||
WaveFunctionPool* psiPool;
|
||||
HamiltonianPool* hamPool;
|
||||
|
||||
///previous configuration file for next qmc node
|
||||
string PrevConfigFile;
|
||||
|
||||
///name of file that stores configurations (walkers)
|
||||
vector<xmlNodePtr> m_walkerset;
|
||||
|
||||
bool runQMC(xmlNodePtr cur);
|
||||
bool setMCWalkers(xmlXPathContextPtr cur);
|
||||
void processContext(xmlXPathContextPtr context_);
|
||||
};
|
||||
}
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,91 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#include "QMCApp/WaveFunctionPool.h"
|
||||
#include "QMCApp/ParticleSetPool.h"
|
||||
#include "QMCWaveFunctions/TrialWaveFunction.h"
|
||||
#include "QMCWaveFunctions/JastrowBuilder.h"
|
||||
#include "QMCWaveFunctions/MolecularOrbitals/MolecularOrbitalBuilder.h"
|
||||
using namespace std;
|
||||
#include "OhmmsData/AttributeSet.h"
|
||||
#include "Utilities/OhmmsInfo.h"
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
WaveFunctionPool::WaveFunctionPool(const char* aname):OhmmsElementBase(aname){ }
|
||||
|
||||
bool WaveFunctionPool::put(xmlNodePtr cur) {
|
||||
|
||||
string id("primary"), target("e");
|
||||
OhmmsAttributeSet pAttrib;
|
||||
pAttrib.add(id,"id"); pAttrib.add(id,"name");
|
||||
pAttrib.add(target,"target"); pAttrib.add(target,"ref");
|
||||
|
||||
ParticleSet *p = ptclPool->getParticleSet(target);
|
||||
if(p == 0) {
|
||||
ERRORMSG("Wavefunction cannot be created because of missing particle set " << target)
|
||||
return false;
|
||||
}
|
||||
|
||||
TrialWaveFunction *psi = getWaveFunction(id);
|
||||
|
||||
if(psi) {
|
||||
WARNMSG("wavefunction with " << id << " is already created. Ignore the input")
|
||||
return true;
|
||||
}
|
||||
|
||||
psi = new TrialWaveFunction;
|
||||
|
||||
//add particles associated with this wave function
|
||||
cur = cur->children;
|
||||
while(cur != NULL) {
|
||||
string cname((const char*)(cur->name));
|
||||
if (cname == OrbitalBuilderBase::detset_tag) {
|
||||
string orbtype=(const char*)(xmlGetProp(cur, (const xmlChar *)"type"));
|
||||
LOGMSG("Slater-determinant terms using " << orbtype)
|
||||
if(orbtype == "MolecularOrbital") {
|
||||
MolecularOrbitalBuilder a(*p,*psi,ptclPool->getPool());
|
||||
a.put(cur);
|
||||
}
|
||||
} else if (cname == OrbitalBuilderBase::jastrow_tag) {
|
||||
JastrowBuilder a(*p,*psi,ptclPool->getPool());
|
||||
a.put(cur);
|
||||
}
|
||||
cur = cur->next;
|
||||
}
|
||||
return true;
|
||||
}
|
||||
|
||||
bool WaveFunctionPool::put(std::istream& is) {
|
||||
return true;
|
||||
}
|
||||
|
||||
bool WaveFunctionPool::get(std::ostream& os) const {
|
||||
return true;
|
||||
}
|
||||
|
||||
void WaveFunctionPool::reset() {
|
||||
|
||||
}
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,68 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_WAVEFUNCTIONPOOL_H
|
||||
#define OHMMS_QMC_WAVEFUNCTIONPOOL_H
|
||||
|
||||
#include "OhmmsData/OhmmsElementBase.h"
|
||||
#include <map>
|
||||
#include <string>
|
||||
|
||||
namespace ohmmsqmc {
|
||||
|
||||
class TrialWaveFunction;
|
||||
class ParticleSetPool;
|
||||
|
||||
/* A collection of TrialWaveFunction s
|
||||
*/
|
||||
class WaveFunctionPool : public OhmmsElementBase {
|
||||
|
||||
public:
|
||||
|
||||
WaveFunctionPool(const char* aname = "wavefunction");
|
||||
|
||||
bool get(std::ostream& os) const;
|
||||
bool put(std::istream& is);
|
||||
bool put(xmlNodePtr cur);
|
||||
void reset();
|
||||
|
||||
inline bool empty() const { return myPool.empty();}
|
||||
|
||||
TrialWaveFunction* getWaveFunction(const std::string& pname) {
|
||||
std::map<std::string,TrialWaveFunction*>::iterator pit(myPool.find(pname));
|
||||
if(pit == myPool.end())
|
||||
return 0;
|
||||
else
|
||||
(*pit).second;
|
||||
}
|
||||
|
||||
inline void setParticleSetPool(ParticleSetPool* pset) { ptclPool=pset;}
|
||||
|
||||
private:
|
||||
|
||||
ParticleSetPool* ptclPool;
|
||||
std::map<std::string,TrialWaveFunction*> myPool;
|
||||
};
|
||||
}
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#include "Message/Communicate.h"
|
||||
#include "Utilities/OhmmsInfo.h"
|
||||
#include "QMCApp/MO2Grid3D.h"
|
||||
|
||||
/**file main.cpp
|
||||
*@brief a main function for QMC simulation.
|
||||
*Actual works are done by QMCApps and its derived classe.
|
||||
*For other simulations, one can derive a class from QMCApps, similarly to MolecuApps.
|
||||
*
|
||||
*Only requirements are the constructor and init function to initialize.
|
||||
*/
|
||||
int main(int argc, char **argv) {
|
||||
|
||||
OHMMS::Controller->initialize(argc,argv);
|
||||
|
||||
OhmmsInfo welcome(argc,argv,OHMMS::Controller->mycontext());
|
||||
|
||||
ohmmsqmc::MO2Grid3D qmc(argc,argv);
|
||||
|
||||
if(argc>1) {
|
||||
if(qmc.parse(argv[1])) {
|
||||
qmc.execute();
|
||||
qmc.saveXml();
|
||||
}
|
||||
//xmlFreeDoc(m_doc);
|
||||
} else {
|
||||
ERRORMSG("No input file is given.")
|
||||
ERRORMSG("usage: mo2grid3d input-file")
|
||||
}
|
||||
LOGMSG("Bye")
|
||||
|
||||
OHMMS::Controller->finalize();
|
||||
return 0;
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,59 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#include "Message/Communicate.h"
|
||||
#include "Utilities/OhmmsInfo.h"
|
||||
#include "QMCApp/QMCMain.h"
|
||||
|
||||
/**file main.cpp
|
||||
*@brief a main function for QMC simulation.
|
||||
*Actual works are done by QMCApps and its derived classe.
|
||||
*For other simulations, one can derive a class from QMCApps, similarly to MolecuApps.
|
||||
*
|
||||
*Only requirements are the constructor and init function to initialize.
|
||||
*/
|
||||
int main(int argc, char **argv) {
|
||||
|
||||
OHMMS::Controller->initialize(argc,argv);
|
||||
|
||||
OhmmsInfo welcome(argc,argv,OHMMS::Controller->mycontext());
|
||||
|
||||
ohmmsqmc::QMCMain qmc(argc,argv);
|
||||
|
||||
if(argc>1) {
|
||||
if(qmc.parse(argv[1])) {
|
||||
qmc.execute();
|
||||
}
|
||||
//xmlFreeDoc(m_doc);
|
||||
} else {
|
||||
ERRORMSG("No input file is given.")
|
||||
ERRORMSG("usage: qmcapp input-file")
|
||||
}
|
||||
|
||||
LOGMSG("Bye")
|
||||
OHMMS::Controller->finalize();
|
||||
return 0;
|
||||
}
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
||||
|
||||
Loading…
Reference in New Issue