def setup_grid(self,molecule,bfs,**opts):
from PyQuante.MolecularGrid import MolecularGrid
grid_nrad = opts.get('grid_nrad',32)
grid_fineness = opts.get('grid_fineness',1)
self.gr = MolecularGrid(molecule,grid_nrad,grid_fineness,**opts)
self.gr.set_bf_amps(bfs)
self.bfgrid = self.gr.allbfs() # bfs over all grid points
return
def new_grid_tester():
from PyQuante.TestMolecules import he,h2
from PyQuante.MolecularGrid import MolecularGrid
from PyQuante.Ints import getbasis
from PyQuante import SCF
mol = h2
gr = MolecularGrid(mol,do_grad_dens=True)
gr2 = MG2(mol,do_grad_dens=True)
print "test_length: ",test_length(gr,gr2)
print "test_distance: ",test_distance(gr,gr2)
bfs = getbasis(mol)
gr.set_bf_amps(bfs)
gr2.add_basis(bfs)
print "test_bfgrid: ",test_bfgrid(gr,gr2)
# This is a little weird, but now use the hf density matrix to
# test whether the densities are the same
hf = SCF(mol)
hf.iterate()
gr.setdens(hf.dmat)
gr2.set_density(hf.dmat)
print "test_density: ",test_density(gr,gr2)
print "test_gamma: ",test_gamma(gr,gr2)
def new_grid_tester():
from PyQuante.TestMolecules import he,h2
from PyQuante.MolecularGrid import MolecularGrid
from PyQuante.Ints import getbasis
from PyQuante import SCF
mol = h2
gr = MolecularGrid(mol,do_grad_dens=True)
gr2 = MG2(mol,do_grad_dens=True)
print "test_length: ",test_length(gr,gr2)
print "test_distance: ",test_distance(gr,gr2)
bfs = getbasis(mol)
gr.set_bf_amps(bfs)
gr2.add_basis(bfs)
print "test_bfgrid: ",test_bfgrid(gr,gr2)
# This is a little weird, but now use the hf density matrix to
# test whether the densities are the same
hf = SCF(mol)
hf.iterate()
gr.setdens(hf.dmat)
gr2.set_density(hf.dmat)
print "test_density: ",test_density(gr,gr2)
print "test_gamma: ",test_gamma(gr,gr2)
class DFTHamiltonian(AbstractHamiltonian):
method='DFT'
def __init__(self,molecule,**opts):
from PyQuante.DFunctionals import need_gradients
self.molecule = molecule
logging.info("DFT calculation on system %s" % self.molecule.name)
self.basis_set = BasisSet(molecule,**opts)
self.integrals = Integrals(molecule,self.basis_set,**opts)
self.iterator = SCFIterator()
self.h = self.integrals.get_h()
self.S = self.integrals.get_S()
self.ERI = self.integrals.get_ERI()
self.Enuke = molecule.get_enuke()
self.nel = molecule.get_nel()
self.F = self.h
self.functional = opts.get('functional','SVWN')
opts['do_grad_dens'] = need_gradients[self.functional]
self.setup_grid(molecule,self.basis_set.get(),**opts)
self.dmat = None
self.entropy = None
nel = molecule.get_nel()
nclosed,nopen = molecule.get_closedopen()
logging.info("Nclosed/open = %d, %d" % (nclosed,nopen))
self.solver = SolverFactory(nel,nclosed,nopen,self.S,**opts)
return
def __repr__(self):
lstr = ['Hamiltonian constructed for method %s' % self.method,
repr(self.molecule),
repr(self.basis_set),
repr(self.iterator)]
return '\n'.join(lstr)
def get_energy(self): return self.energy
def iterate(self,**opts): return self.iterator.iterate(self,**opts)
def setup_grid(self,molecule,bfs,**opts):
from PyQuante.MolecularGrid import MolecularGrid
grid_nrad = opts.get('grid_nrad',32)
grid_fineness = opts.get('grid_fineness',1)
self.gr = MolecularGrid(molecule,grid_nrad,grid_fineness,**opts)
self.gr.set_bf_amps(bfs)
self.bfgrid = self.gr.allbfs() # bfs over all grid points
return
def update(self,**opts):
from PyQuante.LA2 import trace2
from PyQuante.Ints import getJ
from PyQuante.dft import getXC
self.dmat,self.entropy = self.solver.solve(self.F,**opts)
D = self.dmat
self.gr.setdens(D)
self.J = getJ(self.ERI,D)
self.Ej = 2*trace2(D,self.J)
self.Exc,self.XC = getXC(self.gr,self.nel,self.bfgrid,
functional=self.functional)
self.Eone = 2*trace2(D,self.h)
self.F = self.h+2*self.J+self.XC
self.energy = self.Eone + self.Ej + self.Exc + self.Enuke + self.entropy
return