def __init__(self, dft_obj):
self.dft_obj = dft_obj
self.kset = dft_obj.k_point_set()
potential = dft_obj.potential()
density = dft_obj.density()
# Hamiltonian, provides gradient H|Ψ>
self.H = ApplyHamiltonian(potential, self.kset)
# create object to compute the total energy
self.E = Energy(self.kset, potential, density, self.H)
def __init__(self, dft_obj):
from sirius.edft import FreeEnergy, make_fermi_dirac_smearing
self.dft_obj = dft_obj
self.kset = dft_obj.k_point_set()
potential = dft_obj.potential()
density = dft_obj.density()
self.H = ApplyHamiltonian(potential, self.kset)
# create object to compute the total energy
self.E = Energy(self.kset, potential, density, self.H)
# initialize free energy functional
T = 300
ctx = self.kset.ctx()
smearing = make_fermi_dirac_smearing(T, ctx, self.kset)
self.M = FreeEnergy(E=self.E, T=T, smearing=smearing)
def initial_state(sirius_input, nscf):
from sirius import DFT_ground_state_find
res = DFT_ground_state_find(nscf, config=sirius_input)
ctx = res['ctx']
m = ctx.max_occupancy()
# not yet implemented for single spin channel system
# assert m == 1
kset = res['kpointset']
potential = res['potential']
density = res['density']
H = ApplyHamiltonian(potential, kset)
E = Energy(kset, potential, density, H)
fn = kset.fn
X = kset.C
return X, fn, E, ctx, kset
logger('precond :', args.precond)
logger('tolerance :', args.tol)
np.set_printoptions(precision=4, linewidth=120)
res = DFT_ground_state_find(args.nscf, config=args.input)
ctx = res['ctx']
m = ctx.max_occupancy()
# not yet implemented for single spin channel system
assert m == 1
kset = res['kpointset']
potential = res['potential']
density = res['density']
hamiltonian = res['hamiltonian']
H = ApplyHamiltonian(hamiltonian, kset)
E = Energy(kset, potential, density, H)
T = args.T
kT = kb*T
nel = ctx.unit_cell().num_valence_electrons()
smearing = GaussianSplineSmearing(T=T, nel=nel, nspin=2, kw=kset.w)
# smearing = RegularizedFermiDiracSmearing(T=T, nel=nel, nspin=2, kw=kset.w)
fn = kset.fn
X = kset.C
M = FreeEnergy(H=H, E=E, T=T, smearing=smearing)
cg = CG(M, fd_slope_check=args.check_slope)
tstart = time.time()
FE, X, fn, success = cg.run(X, fn,
maxiter=args.maxiter,
logger('CG update : ', _cgnames[args.cg_type])
logger('Wfct prec : ', args.eps)
logger('kappa : ', args.kappa)
logger('nscf : ', args.nscf)
np.set_printoptions(precision=4, linewidth=120)
res = DFT_ground_state_find(args.nscf, config=args.input)
ctx = res['ctx']
m = ctx.max_occupancy()
# not yet implemented for single spin channel system
assert m == 1
kset = res['kpointset']
potential = res['potential']
density = res['density']
E = Energy(kset, potential, density, ApplyHamiltonian(potential, kset))
T = args.T
kT = kb * T
fn = kset.fn
X = kset.C
# smearing = make_fermi_dirac_smearing(T, ctx, kset)
smearing = make_gaussian_spline_smearing(T, ctx, kset)
M = FreeEnergy(E=E, T=T, smearing=smearing)
cg = CG(M)
tstart = time.time()
def callback(kset, interval=50, **kwargs):
def _callback(fn, it, **kwargs):
logger('num inner :', args.ni)
logger('precond :', args.precond)
logger('tolerance :', args.tol)
np.set_printoptions(precision=4, linewidth=120)
res = DFT_ground_state_find(args.nscf, config=args.input)
ctx = res['ctx']
m = ctx.max_occupancy()
# not yet implemented for single spin channel system
assert m == 1
kset = res['kpointset']
potential = res['potential']
density = res['density']
H = ApplyHamiltonian(potential, kset)
E = Energy(kset, potential, density, H)
T = args.T
kT = kb * T
nel = ctx.unit_cell().num_valence_electrons()
smearing = GaussianSplineSmearing(T=T, nel=nel, nspin=2, kw=kset.w)
# smearing = RegularizedFermiDiracSmearing(T=T, nel=nel, nspin=2, kw=kset.w)
fn = kset.fn
X = kset.C
M = FreeEnergy(E=E, T=T, smearing=smearing)
cg = CG(M, fd_slope_check=args.check_slope)
tstart = time.time()
FE, X, fn, success = cg.run(X,
fn,