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[fix] issue #216 correctly use beta when calling density on MeshReFreq

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This commit is contained in:
Alexander Hampel 2023-06-28 16:18:43 -04:00
parent 406d3a2df4
commit 901722ad58
2 changed files with 52 additions and 17 deletions
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62
python/triqs_dft_tools/sumk_dft.py
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@ -1855,7 +1855,7 @@ class SumkDFT(object):
else:
gf_to_symm[key].from_L_G_R(v, ss, v.conjugate().transpose())
def total_density(self, mu=None, with_Sigma=True, with_dc=True, broadening=None):
def total_density(self, mu=None, with_Sigma=True, with_dc=True, broadening=None, beta=None):
r"""
Calculates the total charge within the energy window for a given chemical potential.
The chemical potential is either given by parameter `mu` or, if it is not specified,
@ -1891,6 +1891,10 @@ class SumkDFT(object):
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
beta : float, optional, default = broadening
when using MeshReFreq this determines the temperature for the Fermi function
smearing when integrating G(w). If not given broadening will be used
(converted to beta)
Returns
-------
@ -1901,12 +1905,22 @@ class SumkDFT(object):
if mu is None:
mu = self.chemical_potential
if isinstance(self.mesh, MeshReFreq) and beta == None:
assert broadening and broadening > 0.0, 'beta and broadening were not specified. Aborting. Specifiy at least broadening (or better both) to correctly call density(beta) for MeshReFreq'
beta = 1 / broadening
if isinstance(self.mesh, MeshReFreq):
def tot_den(bgf): return bgf.total_density(beta)
else:
def tot_den(bgf): return bgf.total_density()
dens = 0.0
ikarray = np.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray):
G_latt = self.lattice_gf(
ik=ik, mu=mu, with_Sigma=with_Sigma, with_dc=with_dc, broadening=broadening)
dens += self.bz_weights[ik] * G_latt.total_density()
dens += self.bz_weights[ik] * tot_den(G_latt)
# collect data from mpi:
dens = mpi.all_reduce(dens)
mpi.barrier()
@ -1927,7 +1941,7 @@ class SumkDFT(object):
"""
self.chemical_potential = mu
def calc_mu(self, precision=0.01, broadening=None, delta=0.5, max_loops=100, method="dichotomy"):
def calc_mu(self, precision=0.01, broadening=None, delta=0.5, max_loops=100, method="dichotomy", beta=None):
r"""
Searches for the chemical potential that gives the DFT total charge.
@ -1947,6 +1961,10 @@ class SumkDFT(object):
* dichotomy: usual bisection algorithm from the TRIQS library
* newton: newton method, faster convergence but more unstable
* brent: finds bounds and proceeds with hyperbolic brent method, a compromise between speed and ensuring convergence
beta : float, optional, default = broadening
when using MeshReFreq this determines the temperature for the Fermi function
smearing when integrating G(w). If not given broadening will be used
(converted to beta)
Returns
-------
@ -1989,14 +2007,14 @@ class SumkDFT(object):
# previous implementation
def F_bisection(mu): return self.total_density(mu=mu, broadening=broadening).real
def F_bisection(mu): return self.total_density(mu=mu, broadening=broadening, beta=beta).real
density = self.density_required - self.charge_below
# using scipy.optimize
def F_optimize(mu):
mpi.report("Trying out mu = {}".format(str(mu)))
calc_dens = self.total_density(mu=mu, broadening=broadening).real - density
calc_dens = self.total_density(mu=mu, broadening=broadening, beta=beta).real - density
mpi.report(f"Target density = {density}; Delta to target = {calc_dens}")
return calc_dens
@ -2044,7 +2062,7 @@ class SumkDFT(object):
return self.chemical_potential
def calc_density_correction(self, filename=None, dm_type=None, spinave=False, kpts_to_write=None):
def calc_density_correction(self, filename=None, dm_type=None, spinave=False, kpts_to_write=None, broadening=None, beta=None):
r"""
Calculates the charge density correction and stores it into a file.
@ -2069,7 +2087,14 @@ class SumkDFT(object):
kpts_to_write : iterable of int
Indices of k points that are written to file. If None (default),
all k points are written. Only implemented for dm_type 'vasp'
broadening : float, optional
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
beta : float, optional, default = broadening
when using MeshReFreq this determines the temperature for the Fermi function
smearing when integrating G(w). If not given broadening will be used
(converted to beta)
Returns
-------
(deltaN, dens) : tuple
@ -2130,21 +2155,24 @@ class SumkDFT(object):
ikarray = np.arange(self.n_k)
for ik in mpi.slice_array(ikarray):
G_latt_iw = self.lattice_gf(
ik=ik, mu=self.chemical_potential)
G_latt = self.lattice_gf(
ik=ik, mu=self.chemical_potential, broadening=broadening)
if dm_type == 'vasp' and self.proj_or_hk == 'hk':
# rotate the Green function into the DFT band basis
for bname, gf in G_latt_iw:
G_latt_rot_iw = gf.copy()
G_latt_rot_iw << self.upfold(
ik, 0, bname, G_latt_iw[bname], gf,shells='csc')
for bname, gf in G_latt:
G_latt_rot = gf.copy()
G_latt_rot << self.upfold(
ik, 0, bname, G_latt[bname], gf,shells='csc')
G_latt_iw[bname] = G_latt_rot_iw.copy()
G_latt[bname] = G_latt_rot.copy()
for bname, gf in G_latt_iw:
deltaN[bname][ik] = G_latt_iw[bname].density()
for bname, gf in G_latt:
deltaN[bname][ik] = G_latt[bname].density()
dens[bname] += self.bz_weights[ik] * G_latt_iw[bname].total_density()
if isinstance(self.mesh, MeshImFreq):
dens[bname] += self.bz_weights[ik] * G_latt[bname].total_density()
else:
dens[bname] += self.bz_weights[ik] * G_latt[bname].total_density(beta)
if dm_type in ['vasp','qe']:
# In 'vasp'-mode subtract the DFT density matrix
nb = self.n_orbitals[ik, ntoi[bname]]

7
test/python/calc_mu.py
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@ -32,14 +32,21 @@ class test_solver(unittest.TestCase):
def setUp(self):
self.iw_mesh = MeshImFreq(beta=40, S='Fermion', n_iw=300)
self.w_mesh = MeshReFreq(n_w=1001, window=(-3,3))
# magic reference value for the Wien2k SVO t2g example
self.ref_mu = 0.281
self.ref_mu_real = 0.215
def test_dichotomy(self):
sumk = SumkDFT('SrVO3.ref.h5', mesh=self.iw_mesh)
mu = sumk.calc_mu(method='dichotomy', precision=0.001, delta=0.1)
self.assertTrue(abs(self.ref_mu - mu) < 0.01)
def test_dichotomy_real(self):
sumk = SumkDFT('SrVO3.ref.h5', mesh=self.w_mesh)
mu = sumk.calc_mu(method='dichotomy', precision=0.001, delta=0.1, broadening = 0.01, beta=1000)
self.assertTrue(abs(self.ref_mu_real - mu) < 0.001)
def test_brent(self):
sumk = SumkDFT('SrVO3.ref.h5', mesh=self.iw_mesh)
mu = sumk.calc_mu(method='brent', precision=0.001, delta=0.1)