def _print_scf_info(scf, out):
out.write(separator_string('SCF'))
out.write('maxiter: {}\n'.format(scf.maxiter))
out.write('density_error_tol (e / # electrons): {}\n'.format(
scf.density_error_tol))
out.write('energy_error_tol (eV / # electrons): {}\n'.format(
scf.energy_error_tol))
def Setups(atoms, out):
"""Returns dict of {symbol : Setup(symbol)}."""
out.write(separator_string('Pseudopotentials'))
setups = dict()
for s in set(atoms.symbols):
setups[s] = Setup(s)
_print_pseudopotential(setups[s], out)
return setups
def Setups(atoms, out):
"""Returns dict of {symbol : Setup(symbol)}."""
out.write(separator_string('Pseudopotentials'))
setups = dict()
for s in set(atoms.symbols):
setups[s] = Setup(s)
_print_pseudopotential(setups[s], out)
return setups
def run(self, wfs, hamiltonian, density, fn):
"""
1)
update wfs based on hamiltonian
orthogonalizes if needed
2)
calculate new density from updated wfs
mix with previous density
3) update the hamiltonian based on the new density
4) update energies and check convergence
"""
self.out.write(separator_string("SCF LOOP"))
self.out.write("{} | {} | {} | {} | {}\n".format("iteration", "Q", "Energy", "Density Error", "Energy Error"))
for i in xrange(1, self.maxiter + 1):
wfs.iterate(hamiltonian)
density.update(wfs)
hamiltonian.update(density)
if self.converged(i, hamiltonian, wfs, density):
break
self.out.write(separator_string())
def run(self, wfs, hamiltonian, density, fn):
"""
1)
update wfs based on hamiltonian
orthogonalizes if needed
2)
calculate new density from updated wfs
mix with previous density
3) update the hamiltonian based on the new density
4) update energies and check convergence
"""
self.out.write(separator_string('SCF LOOP'))
self.out.write("{} | {} | {} | {} | {}\n".format(
'iteration', 'Q', 'Energy', 'Density Error', 'Energy Error'))
for i in xrange(1, self.maxiter+1):
wfs.iterate(hamiltonian)
density.update(wfs)
hamiltonian.update(density)
if self.converged(i, hamiltonian, wfs, density):
break
self.out.write(separator_string())
def _print_scf_info(scf, out):
out.write(separator_string("SCF"))
out.write("maxiter: {}\n".format(scf.maxiter))
out.write("density_error_tol (e / # electrons): {}\n".format(scf.density_error_tol))
out.write("energy_error_tol (eV / # electrons): {}\n".format(scf.energy_error_tol))
def _print_grid(grid, out):
out.write(separator_string('Grid'))
out.write('gpts: {} {} {}\n'.format(*grid.gpts))
out.write('spacing: {} {} {}\n'.format(*grid.h))
out.write('vol: {}\n'.format(grid.vol))
out.write('N pts: {}\n'.format(grid.n))
def _print_grid(grid, out):
out.write(separator_string('Grid'))
out.write('gpts: {} {} {}\n'.format(*grid.gpts))
out.write('spacing: {} {} {}\n'.format(*grid.h))
out.write('vol: {}\n'.format(grid.vol))
out.write('N pts: {}\n'.format(grid.n))