How to use the pyqmc.GaussianFunction function in pyqmc

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github WagnerGroup / pyqmc / pyqmc / optlinemin.py View on Github external
parsl.load(config)

    mol=gto.M(atom='H 0. 0. 0.; H 0. 0. 2.0',unit='bohr',
                ecp='bfd', basis='bfd_vtz')
    mf = scf.RHF(mol).run()
    mol.output=None
    mol.stdout=None
    mf.output=None
    mf.stdout=None
    mf.chkfile=None
    from pyqmc import ExpCuspFunction,GaussianFunction,MultiplyWF,PySCFSlaterRHF,JastrowSpin,initial_guess,EnergyAccumulator
    from pyqmc.accumulators import PGradTransform,LinearTransform
    
    nconf=1600
    basis=[ExpCuspFunction(2.0,1.5),GaussianFunction(0.5),GaussianFunction(2.0),GaussianFunction(.25),GaussianFunction(1.0),GaussianFunction(4.0),GaussianFunction(8.0)  ]
    wf=MultiplyWF(PySCFSlaterRHF(mol,mf),JastrowSpin(mol,basis,basis))
    coords = initial_guess(mol,nconf)
    df, coords = vmc(wf,coords,nsteps=30) #warmup
    energy_acc=EnergyAccumulator(mol)
    pgrad_acc=PGradTransform(energy_acc,LinearTransform(wf.parameters,['wf2acoeff','wf2bcoeff']))
    
    from pyqmc.optsr import gradient_descent
    from pyqmc.parsltools import distvmc
    gradient_lines(wf,coords,pgrad_acc,warmup=4, iters=5,vmc=distvmc,verbose=1,
            vmcoptions={'npartitions':ncore,'nsteps':100,'nsteps_per':100}
            )