def __init__(self):
self.npos = [[0.0, 0.0, 1.0]]
self.ee_wv = ee_jastrow()
self.en_wv = en_jastrow(self.npos)
self.pot = coulomb_pot(self.npos)
self.orb = lcao.LCAO()
self.fermion = fermion.fermion(self.orb)
self.vp_size_set = False
def __init__(self): self.npos = [[0.0,0.0,1.0]] self.ee_wv = ee_jastrow() self.en_wv = en_jastrow(self.npos) self.pot = coulomb_pot(self.npos) self.orb = lcao.LCAO() self.fermion = fermion.fermion(self.orb) self.vp_size_set = False
def run_qmc():
#import psyco
#psyco.full()
random.seed(130)
qmcl = qmc_loop.qmc_loop()
atom_name = 'He'
print 'Atom = ',atom_name
atom = find_atom(atom_name)
nelec = atom[1][1]
for n in range(nelec):
epos = []
for i in range(3):
epos.append(random.uniform(-1,1))
qmcl.add_epos(epos)
qmcl.wavef = wave_func.wave_func_single_det()
charges = [atom[1][0]]
print 'nuclear charges = ',charges
# use these for testing - should get the HF energy
qmcl.wavef.ee_wv.func = const_jastrow.const_jastrow()
qmcl.wavef.en_wv.func = const_jastrow.const_jastrow()
p = [0.0, 0.0, 0.0]
qmcl.wavef.set_orbital(lcao.LCAO())
qmcl.wavef.orb.coeff = [[1.0, 0.0],[0.0, 1.0]]
orbs = create_orbital.create_sto_orbs([(atom[1],p)])
qmcl.wavef.orb.orbs = orbs
old_vp = qmcl.wavef.get_vp()
new_vp = [0.0046,0.0,1.0,2.0]
qmcl.wavef.set_vp(new_vp)
npos = [p]
en_d = en_dist.en_dist(npos)
ee_d = ee_dist.ee_dist()
qmcl.wavef.set_npos(npos)
qmcl.wavef.pot = coulomb_pot(npos,charges)
qmcl.nblock = 10
qmcl.nstep = 10
qmcl.compute_energy()
print 'after warm-up, average energy',qmcl.ave_e.average(),qmcl.ave_e.error()
qmcl.nstep = 20
# Increase this number to make the run longer
qmcl.nblock = 1000
qmcl.add_observable(en_d)
qmcl.compute_energy()
qmcl.en_file = None
en = qmcl.ave_e.average()
print 'energy, average energy',qmcl.ave_e.average(),qmcl.ave_e.error()
kin_e = qmcl.ave_kin_e.average()
kin_e_err = qmcl.ave_kin_e.error()
pot_e = qmcl.ave_pot_e.average()
pot_e_err = qmcl.ave_pot_e.error()
print 'kinetic energy',kin_e,kin_e_err
print '-.5*potential energy',-0.5*pot_e,0.5*pot_e_err
print 'virial error',kin_e + 0.5*pot_e,math.sqrt(kin_e_err**2 + 0.25*pot_e_err**2)
print 'acceptance ratio = ',qmcl.accept_ratio()
def run_qmc():
#import psyco
#psyco.full()
random.seed(130)
qmcl = qmc_loop.qmc_loop()
atom_name = 'He'
print 'Atom = ', atom_name
atom = find_atom(atom_name)
nelec = atom[1][1]
for n in range(nelec):
epos = []
for i in range(3):
epos.append(random.uniform(-1, 1))
qmcl.add_epos(epos)
qmcl.wavef = wave_func.wave_func_single_det()
charges = [atom[1][0]]
print 'nuclear charges = ', charges
# use these for testing - should get the HF energy
qmcl.wavef.ee_wv.func = const_jastrow.const_jastrow()
qmcl.wavef.en_wv.func = const_jastrow.const_jastrow()
p = [0.0, 0.0, 0.0]
qmcl.wavef.set_orbital(lcao.LCAO())
qmcl.wavef.orb.coeff = [[1.0, 0.0], [0.0, 1.0]]
orbs = create_orbital.create_sto_orbs([(atom[1], p)])
qmcl.wavef.orb.orbs = orbs
old_vp = qmcl.wavef.get_vp()
new_vp = [0.0046, 0.0, 1.0, 2.0]
qmcl.wavef.set_vp(new_vp)
npos = [p]
en_d = en_dist.en_dist(npos)
ee_d = ee_dist.ee_dist()
qmcl.wavef.set_npos(npos)
qmcl.wavef.pot = coulomb_pot(npos, charges)
qmcl.nblock = 10
qmcl.nstep = 10
qmcl.compute_energy()
print 'after warm-up, average energy', qmcl.ave_e.average(
), qmcl.ave_e.error()
qmcl.nstep = 20
# Increase this number to make the run longer
qmcl.nblock = 1000
qmcl.add_observable(en_d)
qmcl.compute_energy()
qmcl.en_file = None
en = qmcl.ave_e.average()
print 'energy, average energy', qmcl.ave_e.average(), qmcl.ave_e.error()
kin_e = qmcl.ave_kin_e.average()
kin_e_err = qmcl.ave_kin_e.error()
pot_e = qmcl.ave_pot_e.average()
pot_e_err = qmcl.ave_pot_e.error()
print 'kinetic energy', kin_e, kin_e_err
print '-.5*potential energy', -0.5 * pot_e, 0.5 * pot_e_err
print 'virial error', kin_e + 0.5 * pot_e, math.sqrt(kin_e_err**2 +
0.25 * pot_e_err**2)
print 'acceptance ratio = ', qmcl.accept_ratio()
