def update(self):
# Define transport and transverse directions
p_dir, t_dirs = self.get_directions()
# K-points in the transport direction
offset_p_c = np.zeros((3, ))
offset_p_c[p_dir] = self.offset_c[p_dir]
bzk_p_kc = monkhorst_pack((self.Nk_c[p_dir], 1, 1)) + offset_p_c
# K-points in the transverse directions
offset_t_c = np.zeros((3, ))
offset_t_c[:len(t_dirs)] = self.offset_c[t_dirs]
bzk_t_kc = monkhorst_pack(tuple(self.Nk_c[t_dirs]) +
(1, )) + offset_t_c
# Time-reversal symmetry
ibzk_p_kc, bzk2ibzk_p_k = symm_reduce(bzk_p_kc)
ibzk_t_kc = symm_reduce(bzk_t_kc)[0]
# Take dimensions
self.bzk_p_k = bzk_p_kc[:, 0]
# self.ibzk_t_kc = ibzk_t_kc[:, :2]
self.ibzk_t_kc = bzk_t_kc[:, :2]
self.bzk_t_kc = bzk_t_kc[:, :2]
# Update number of cells
self.set_num_cells()
def get_transport_kpts(bzk_kc, dir='x'):
from ase.dft.kpoints import get_monkhorst_pack_size_and_offset, \
monkhorst_pack
dir = 'xyz'.index(direction)
transverse_dirs = np.delete([0, 1, 2], [dir])
dtype = float
if len(bzk_kc) > 1 or np.any(bzk_kc[0] != [0, 0, 0]):
dtype = complex
kpts_grid, kpts_shift = get_monkhorst_pack_size_and_offset(bzk_kc)
# kpts in the transport direction
nkpts_p = kpts_grid[dir]
bzk_p_kc = monkhorst_pack((nkpts_p, 1, 1))[:, 0] + kpts_shift[dir]
weight_p_k = 1. / nkpts_p
# kpts in the transverse directions
offset = np.zeros((3, ))
offset[:len(transverse_dirs)] = kpts_shift[transverse_dirs]
bzk_t_kc = monkhorst_pack(tuple(kpts_grid[transverse_dirs]) +
(1, )) + offset
return (bzk_p_kc, weight_p_k), (bzk_t_kc, )
def kpts2ndarray(kpts, atoms=None):
"""Convert kpts keyword to 2-d ndarray of scaled k-points."""
if kpts is None:
return np.zeros((1, 3))
if isinstance(kpts, dict):
size, offsets = kpts2sizeandoffsets(atoms=atoms, **kpts)
return monkhorst_pack(size) + offsets
if isinstance(kpts[0], int):
return monkhorst_pack(kpts)
return np.array(kpts)
def kpts2ndarray(kpts, atoms=None):
"""Convert kpts keyword to 2-d ndarray of scaled k-points."""
if kpts is None:
return np.zeros((1, 3))
if isinstance(kpts, dict):
size, offsets = kpts2sizeandoffsets(atoms=atoms, **kpts)
return monkhorst_pack(size) + offsets
if isinstance(kpts[0], int):
return monkhorst_pack(kpts)
return np.array(kpts)
def test_things():
from ase.dft.kpoints import monkhorst_pack
from ase.units import Hartree, Bohr, kJ, mol, kcal, kB, fs
from ase.build import bulk
assert [0, 0, 0] in monkhorst_pack((1, 3, 5)).tolist()
assert [0, 0, 0] not in monkhorst_pack((1, 3, 6)).tolist()
assert len(monkhorst_pack((3, 4, 6))) == 3 * 4 * 6
print(Hartree, Bohr, kJ / mol, kcal / mol, kB * 300, fs, 1 / fs)
hcp = bulk('X', 'hcp', a=1) * (2, 2, 1)
assert abs(hcp.get_distance(0, 3, mic=True) - 1) < 1e-12
assert abs(hcp.get_distance(0, 4, mic=True) - 1) < 1e-12
assert abs(hcp.get_distance(2, 5, mic=True) - 1) < 1e-12
def __init__(self,
restart=None,
ignore_bad_restart_file=False,
label='dftb',
atoms=None,
kpts=None,
**kwargs):
"""Construct a DFTB+ calculator.
"""
from ase.dft.kpoints import monkhorst_pack
if 'DFTB_PREFIX' in os.environ:
slako_dir = os.environ['DFTB_PREFIX']
else:
slako_dir = './'
self.default_parameters = dict(
Hamiltonian_='DFTB',
Driver_='ConjugateGradient',
Driver_MaxForceComponent='1E-4',
Driver_ConvergentForcesOnly='No',
Driver_MaxSteps=0,
Hamiltonian_SlaterKosterFiles_='Type2FileNames',
Hamiltonian_SlaterKosterFiles_Prefix=slako_dir,
Hamiltonian_SlaterKosterFiles_Separator='"-"',
Hamiltonian_SlaterKosterFiles_Suffix='".skf"',
Hamiltonian_SCC='No',
Hamiltonian_Eigensolver='RelativelyRobust{}')
FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
label, atoms, **kwargs)
self.kpts = kpts
# kpoint stuff by ase
if self.kpts != None:
mpgrid = kpts2mp(atoms, self.kpts)
mp = monkhorst_pack(mpgrid)
initkey = 'Hamiltonian_KPointsAndWeights'
self.parameters[initkey + '_'] = ''
for i, imp in enumerate(mp):
key = initkey + '_empty' + str(i)
self.parameters[key] = str(mp[i]).strip('[]') + ' 1.0'
#the input file written only once
if restart == None:
self.write_dftb_in()
else:
if os.path.exists(restart):
os.system('cp ' + restart + ' dftb_in.hsd')
if not os.path.exists('dftb_in.hsd'):
raise IOError('No file "dftb_in.hsd", use restart=None')
#indexes for the result file
self.first_time = True
self.index_energy = None
self.index_force_begin = None
self.index_force_end = None
self.index_charge_begin = None
self.index_charge_end = None
def getMPKpts(atoms, grid): """ Generate the Monkhorst-Pack k point with grid[0] \times grid[1] \times grid[2] """ from ase.dft.kpoints import monkhorst_pack reciprocal_vectors = 2*np.pi*atoms.get_reciprocal_cell() return np.dot(monkhorst_pack(grid),reciprocal_vectors)
def kpts_changed(calc, x):
'''
check if kpt grid has changed.
we have to take care to generate the right k-points from x if
needed. if a user provides (4,4,4) we need to generate the MP
grid, etc...
Since i changed the MP code in set_kpts, there is some
incompatibility with old jacapo calculations and their MP
grids.
'''
#chadi-cohen
if isinstance(x, str):
listofkpts = getattr(ase.dft.kpoints, x)
#monkhorst-pack grid
elif np.array(x).shape == (3,):
from ase.dft.kpoints import monkhorst_pack
N1, N2, N3 = x
listofkpts = monkhorst_pack((N1, N2, N3))
#user-defined list is provided
elif len(np.array(x).shape) == 2:
listofkpts = np.array(x)
else:
raise Exception('apparent invalid setting for kpts')
grid = calc.get_kpts()
if grid.shape != listofkpts.shape:
return True
if (abs(listofkpts - grid) < 1e-6).all():
return False
else:
return True
def kpts_changed(calc, x):
'''
check if kpt grid has changed.
we have to take care to generate the right k-points from x if
needed. if a user provides (4,4,4) we need to generate the MP
grid, etc...
Since i changed the MP code in set_kpts, there is some
incompatibility with old jacapo calculations and their MP
grids.
'''
#chadi-cohen
if isinstance(x, basestring):
listofkpts = getattr(ase.dft.kpoints, x)
#monkhorst-pack grid
elif np.array(x).shape == (3, ):
from ase.dft.kpoints import monkhorst_pack
N1, N2, N3 = x
listofkpts = monkhorst_pack((N1, N2, N3))
#user-defined list is provided
elif len(np.array(x).shape) == 2:
listofkpts = np.array(x)
else:
raise Exception('apparent invalid setting for kpts')
grid = calc.get_kpts()
if grid.shape != listofkpts.shape:
return True
if (abs(listofkpts - grid) < 1e-6).all():
return False
else:
return True
def get_kpoints(
size: Tuple[int, int, int],
get_uniq_kpts: bool = False) -> Tuple[int, Optional[np.ndarray]]:
''' Returns number of unique k-points for a given size of the slab
Parameters
----------
size : Tuple[int, int, int]
a size or repeats of the slab,
e.g.
>>> size = (3, 3, 1)
get_uniq_kpts : bool, optional
If True, return size and an ndarray of unique kpoints
Otherwise False. By default False
Returns
-------
m_uniq_kpts : int
a number of unique k-points
uniq : ndarray
an array with unique k-points, optional
'''
kpts = monkhorst_pack(size)
half_kpts = len(kpts) // 2
uniq = kpts[half_kpts:, ]
m_uniq_kpts = len(uniq)
return (m_uniq_kpts, uniq) if get_uniq_kpts else m_uniq_kpts
def __init__(
self,
tbmodel,
kmesh, # [ikpt, 3]
efermi, # efermi
k_sym=False):
"""
:param tbmodel: A tight binding model
:param kmesh: size of monkhorst pack. e.g [6,6,6]
:param efermi: fermi energy.
"""
self.tbmodel = tbmodel
self.R2kfactor = tbmodel.R2kfactor
self.k2Rfactor = -tbmodel.R2kfactor
self.efermi = efermi
if kmesh is not None:
self.kpts = monkhorst_pack(size=kmesh)
else:
self.kpts = tbmodel.get_kpts()
self.nkpts = len(self.kpts)
self.kweights = [1.0 / self.nkpts] * self.nkpts
self.norb = tbmodel.norb
self.nbasis = tbmodel.nbasis
self.k_sym = k_sym
self._prepare_eigen()
def test():
g=GPAWWrapper(gpw_fname='/home/hexu/projects/gpaw/bccFe/atoms_nscf.gpw')
H, E, V=g.H_and_eigen(kpts=monkhorst_pack([2,2,2]))
print(H.shape)
print(E.shape)
print(E)
print(V.shape)
def __init__(
self,
tbmodel,
kmesh, # [ikpt, 3]
efermi, # efermi
k_sym=False,
use_cache=False,
cache_path='TB2J_results/cache'
):
"""
:param tbmodel: A tight binding model
:param kmesh: size of monkhorst pack. e.g [6,6,6]
:param efermi: fermi energy.
"""
self.tbmodel = tbmodel
self.is_orthogonal = tbmodel.is_orthogonal
self.R2kfactor = tbmodel.R2kfactor
self.k2Rfactor = -tbmodel.R2kfactor
self.efermi = efermi
self._use_cache = use_cache
self.cache_path = cache_path
if use_cache:
self._prepare_cache()
if kmesh is not None:
self.kpts = monkhorst_pack(size=kmesh)
else:
self.kpts = tbmodel.get_kpts()
self.nkpts = len(self.kpts)
self.kweights = [1.0 / self.nkpts] * self.nkpts
self.norb = tbmodel.norb
self.nbasis = tbmodel.nbasis
self.k_sym = k_sym
self._prepare_eigen()
def test_find_index_k():
kpts = monkhorst_pack(size=[1, 2, 3])
q = np.array((0., 0.5, 1.0 / 3))
print(np.mod(kpts + 1e-9, 1))
print("k+q:")
print(kpts + q + 1e-9)
js = find_index_k(kpts, q)
print(kpts[js])
def get_bz_q_points(self, first=False):
"""Return the q=k1-k2. q-mesh is always Gamma-centered."""
shift_c = 0.5 * ((self.N_c + 1) % 2) / self.N_c
bzq_qc = monkhorst_pack(self.N_c) + shift_c
if first:
return to1bz(bzq_qc, self.cell_cv)
else:
return bzq_qc
def get_bz_q_points(self, first=False):
"""Return the q=k1-k2. q-mesh is always Gamma-centered."""
shift_c = 0.5 * ((self.N_c + 1) % 2) / self.N_c
bzq_qc = monkhorst_pack(self.N_c) + shift_c
if first:
return to1bz(bzq_qc, self.symmetry.cell_cv)
else:
return bzq_qc
def make_builder(model,
kmesh,
nwann,
has_phase=False,
weight_func='unity',
mu=0,
sigma=0.01,
exclude_bands=[],
use_proj=False,
method='projected',
selected_basis=[],
anchor_kpt=(0, 0, 0),
anchors=None):
k = kmesh[0]
kpts = monkhorst_pack(kmesh)
evals, evecs = model.solve_all(kpts)
try:
positions = model.positions
except Exception:
positions = None
weight_func = occupation_func(ftype=weight_func, mu=mu, sigma=sigma)
if method == "scdmk":
wann_builder = WannierScdmkBuilder(evals=evals,
wfn=evecs,
positions=positions,
kpts=kpts,
nwann=nwann,
weight_func=weight_func,
has_phase=has_phase,
Rgrid=kmesh,
exclude_bands=exclude_bands,
use_proj=use_proj)
if selected_basis:
wann_builder.set_selected_cols(selected_basis)
elif anchors:
wann_builder.set_anchors(anchors)
else:
wann_builder.auto_set_anchors(anchor_kpt)
elif method == "projected":
wann_builder = WannierProjectedBuilder(
evals=evals,
wfn=evecs,
has_phase=has_phase,
positions=positions,
kpts=kpts,
nwann=nwann,
weight_func=weight_func,
Rgrid=kmesh,
exclude_bands=exclude_bands,
)
if selected_basis:
wann_builder.set_projectors_with_basis(selected_basis)
elif anchors:
wann_builder.set_projectors_with_anchors(anchors)
else:
raise ValueError("method should be scdmk or projected")
return wann_builder
def test_Ham():
calc=GPAW('/home/hexu/projects/gpaw/bccFe/atoms_nscf.gpw', fixdensity=True, symmetry='off', txt='nscf.txt')
atoms=calc.atoms
atoms.calc=calc
calc.set(kpts=(3,3,3))
E = atoms.get_potential_energy()
tb=TightBinding(atoms, calc)
kpath=monkhorst_pack([3,3,3])
evals, evecs=tb.band_structure(kpath, blochstates=True)
def __init__(self, restart=None, ignore_bad_restart_file=False,
label='dftb', atoms=None, kpts=None,
**kwargs):
"""Construct a DFTB+ calculator.
"""
from ase.dft.kpoints import monkhorst_pack
if 'DFTB_PREFIX' in os.environ:
slako_dir = os.environ['DFTB_PREFIX']
else:
slako_dir = './'
self.default_parameters = dict(
Hamiltonian_='DFTB',
Driver_='ConjugateGradient',
Driver_MaxForceComponent='1E-4',
Driver_ConvergentForcesOnly = 'No',
Driver_MaxSteps=0,
Hamiltonian_SlaterKosterFiles_='Type2FileNames',
Hamiltonian_SlaterKosterFiles_Prefix=slako_dir,
Hamiltonian_SlaterKosterFiles_Separator='"-"',
Hamiltonian_SlaterKosterFiles_Suffix='".skf"',
Hamiltonian_SCC = 'No',
Hamiltonian_Eigensolver = 'RelativelyRobust{}'
)
FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
label, atoms, **kwargs)
self.kpts = kpts
# kpoint stuff by ase
if self.kpts != None:
mpgrid = kpts2mp(atoms, self.kpts)
mp = monkhorst_pack(mpgrid)
initkey = 'Hamiltonian_KPointsAndWeights'
self.parameters[initkey + '_'] = ''
for i, imp in enumerate(mp):
key = initkey + '_empty' + str(i)
self.parameters[key] = str(mp[i]).strip('[]') + ' 1.0'
#the input file written only once
if restart == None:
self.write_dftb_in()
else:
if os.path.exists(restart):
os.system('cp ' + restart + ' dftb_in.hsd')
if not os.path.exists('dftb_in.hsd'):
raise IOError('No file "dftb_in.hsd", use restart=None')
#indexes for the result file
self.first_time = True
self.index_energy = None
self.index_force_begin = None
self.index_force_end = None
self.index_charge_begin = None
self.index_charge_end = None
def test_neighbor_k_search():
kpt_kc = monkhorst_pack((4, 4, 4))
Gdir_dc = [[1, 0, 0], [0, 1, 0], [0, 0, 1], [1, 1, 0], [1, 0, 1],
[0, 1, 1]]
tol = 1e-4
for d, Gdir_c in enumerate(Gdir_dc):
for k, k_c in enumerate(kpt_kc):
kk, k0 = neighbor_k_search(k_c, Gdir_c, kpt_kc, tol=tol)
assert np.linalg.norm(kpt_kc[kk] - k_c - Gdir_c + k0) < tol
def kpts2kpts(kpts, atoms=None):
if kpts is None:
return KPoints()
if hasattr(kpts, 'kpts'):
return kpts
if isinstance(kpts, dict):
if 'kpts' in kpts:
return KPoints(kpts['kpts'])
if 'path' in kpts:
cell = Cell.ascell(atoms.cell)
return cell.bandpath(pbc=atoms.pbc, **kpts)
size, offsets = kpts2sizeandoffsets(atoms=atoms, **kpts)
return KPoints(monkhorst_pack(size) + offsets)
if isinstance(kpts[0], int):
return KPoints(monkhorst_pack(kpts))
return KPoints(np.array(kpts))
def __init__(self, JR, Rlist, iM, iL, qmesh):
self.JR = JR
self.Rlist = Rlist
self.nR = len(Rlist)
self.nM = len(iM)
self.nL = len(iL)
self.nsite = self.nM + self.nL
self.iM = iM
self.iL = iL
self.qmesh = qmesh
self.qpts = monkhorst_pack(qmesh)
self.nqpt = len(self.qpts)
def from_wannier(cls,
path,
prefix_up,
prefix_down,
kmesh=[3, 3, 3],
weight_func_type='Fermi',
mu=None,
sigma=None,
nwann=None):
from banddownfolder.wrapper.myTB import MyTB
k = kmesh[0]
kpts = monkhorst_pack(kmesh)
model_up = MyTB.read_from_wannier_dir(path, prefix_up)
model_down = MyTB.read_from_wannier_dir(path, prefix_down)
#evals_up, evecs_up = model_up.solve_all(kpts)
#evals_down, evecs_down = model_down.solve_all(kpts)
hams_up, _, evals_up, evecs_up = model_up.HS_and_eigen(kpts)
hams_down, _, evals_down, evecs_down = model_down.HS_and_eigen(kpts)
evals = np.array([evals_up, evals_down])
try:
positions = model_up.positions
except Exception:
positions = None
weight_func = occupation_func(ftype=weight_func_type,
mu=mu,
sigma=sigma)
nk = len(kpts)
rho = np.zeros(shape=(nk, model_up.nbasis, model_down.nbasis),
dtype=complex)
for ik, k in enumerate(kpts):
rho[ik] = evecs_up[ik] @ np.diag(weight_func(evals_up[
ik])) @ evecs_up[ik].T.conj() - evecs_down[ik] @ np.diag(
weight_func(evals_down[ik])) @ evecs_down[ik].T.conj()
if nwann is None:
nwann = model_up.nbasis
print(f"{rho.shape=}")
return SpinDensityMatricesDownfolder(evals=evals,
density_matrices=rho,
positions=positions,
kmesh=kmesh,
nwann=nwann,
Hks=np.array([hams_up,
hams_down]),
Sk=None,
has_phase=False,
Rgrid=None,
sort_cols=True)
def parse(self, opts, args):
mp = opts.monkhorst_pack
if mp is not None:
if mp[-1].lower() == 'g':
kpts = np.array([int(k) for k in mp[:-1].split(',')])
shift = 0.5 * ((kpts + 1) % 2) / kpts
self.kpts = monkhorst_pack(kpts) + shift
else:
self.kpts = [int(k) for k in mp.split(',')]
self.kptdensity = opts.k_point_density
if opts.parameters:
self.kwargs.update(str2dict(opts.parameters))
def parse(self, opts, args):
mp = opts.monkhorst_pack
if mp is not None:
if mp[-1].lower() == 'g':
kpts = np.array([int(k) for k in mp[:-1].split(',')])
shift = 0.5 * ((kpts + 1) % 2) / kpts
self.kpts = monkhorst_pack(kpts) + shift
else:
self.kpts = [int(k) for k in mp.split(',')]
self.kptdensity = opts.k_point_density
if opts.parameters:
self.kwargs.update(str2dict(opts.parameters))
def calculate_gamma(self, vol, alpha):
if self.molecule:
return 0.0
N_c = self.kd.N_c
offset_c = (N_c + 1) % 2 * 0.5 / N_c
bzq_qc = monkhorst_pack(N_c) + offset_c
qd = KPointDescriptor(bzq_qc)
pd = PWDescriptor(self.wfs.pd.ecut, self.wfs.gd, kd=qd)
gamma = (vol / (2 * pi)**2 * sqrt(pi / alpha) * self.kd.nbzkpts)
for G2_G in pd.G2_qG:
if G2_G[0] < 1e-7:
G2_G = G2_G[1:]
gamma -= np.dot(np.exp(-alpha * G2_G), G2_G**-1)
return gamma / self.qstride_c.prod()
def _prepare(self):
self.nmagatom = len(self.ind_mag_atoms)
#self.qmesh=[3,3,3]
self.qmesh = self.kmesh
self.qpts = monkhorst_pack(size=self.qmesh)
self.Rqlist = kmesh_to_R(self.qmesh)
self.nqpt = len(self.qpts)
self.ncontour = len(self.contour.path)
self.Jqe_list = np.zeros(
(self.ncontour, self.nqpt, self.nmagatom, self.nmagatom),
dtype=complex)
self.Kqe_list = np.zeros_like(self.Jqe_list)
self.Xqe_list = np.zeros_like(self.Jqe_list)
self.get_rho_atom()
def lithiumBulk(comm):
d = 3.5
li = Atoms("Li2", positions=[(0, 0, 0), (0.5 * d, 0.5 * d, 0.5 * d)], cell=np.eye(3) * d)
from ase.dft import kpoints
kpointList = kpoints.monkhorst_pack((4, 4, 4))
kpointList += np.asarray([0.125, 0.125, 0.125])
w = 1.0 / len(kpointList)
if "--gpu" in sys.argv:
li.calc = ElectronicMinimizeGPU(atoms=li, log=True, kpts=[(k, w) for k in kpointList], comm=comm)
else:
li.calc = ElectronicMinimize(atoms=li, log=True, kpts=[(k, w) for k in kpointList], comm=comm)
li.calc.dragWavefunctions = False
print(li.get_potential_energy() / Hartree)
def get_dos(self, kps_size=None, saveto=None, dos_mesh=None, eta=1e-2):
"""
Get the density of states. Note: symmetry is not used.
Parameters
----------
dos_mesh: ndarray
the mesh of dos. default: numpy.linspace(Emax,Emin,500),
(Emax, Emin)= (max,min) among all the eigenvalues
kps_size: tuple
the size of Monkhorst_pack mesh. default: (8,8,8)
saveto: string
name of the file to save data.
eta: float
broadening factor. current only Gaussian braodening available,
default: 1e-2
Returns
-------
dos: density of states
Examples::
>>># dos of 2D square lattice
>>>aTB=TB.gallery()
>>>aTB.get_dos(kps_size=(400,400,1))
"""
if kps_size is None:
kps_size = (8, 8, 8)
kps = kpoints.monkhorst_pack(kps_size)
eks = [self.eigens(i, kpt)[0] for i, kpt in enumerate(kps)]
if dos_mesh is None:
dos_mesh = numpy.linspace(eks.min(), eks.max(), 500)
if saveto is None:
filename = "dos.dat"
else:
filename = saveto
dos = numpy.zeros(len(dos_mesh), dtype=numpy.float)
for ek in numpy.nditer(eks):
dos += numpy.exp(-(ek - dos_mesh)**2 / 2.0 / eta**2)
dos *= 1.0 / numpy.sqrt(2 * numpy.pi) / eta
dos /= len(kps)
with open(filename, "w") as f:
for idx in xrange(len(dos_mesh)):
f.write("%f %f \n" % (dos_mesh[idx], dos[idx]))
def calculate_gamma(self, vol, alpha):
if self.molecule:
return 0.0
N_c = self.kd.N_c
offset_c = (N_c + 1) % 2 * 0.5 / N_c
bzq_qc = monkhorst_pack(N_c) + offset_c
qd = KPointDescriptor(bzq_qc)
pd = PWDescriptor(self.wfs.pd.ecut, self.wfs.gd, kd=qd)
gamma = (vol / (2 * pi)**2 * sqrt(pi / alpha) *
self.kd.nbzkpts)
for G2_G in pd.G2_qG:
if G2_G[0] < 1e-7:
G2_G = G2_G[1:]
gamma -= np.dot(np.exp(-alpha * G2_G), G2_G**-1)
return gamma / self.qstride_c.prod()
def calculate_Kc_q(self,
bcell_cv,
N_k,
q_qc=None,
Gvec_c=None,
N=100):
if q_qc is None:
q_qc = np.array([[1.e-12, 0., 0.]])
if Gvec_c is None:
Gvec_c = np.array([0, 0, 0])
bcell = bcell_cv.copy()
bcell[0] /= N_k[0]
bcell[1] /= N_k[1]
bcell[2] /= N_k[2]
bvol = np.abs(np.linalg.det(bcell))
gamma = np.where(np.sum(abs(q_qc), axis=1) < 1e-5)[0][0]
if (Gvec_c == 0).all():
q_qc = q_qc.copy()
# Just to avoid zero division
q_qc[gamma] = [0.001, 0., 0.]
q_qc[:, 0] += Gvec_c[0]
q_qc[:, 1] += Gvec_c[1]
q_qc[:, 2] += Gvec_c[2]
qG = np.dot(q_qc, bcell_cv)
K0_q = self.v_Coulomb(qG)
if (Gvec_c == 0).all():
R_q0 = (3. * bvol / (4. * np.pi))**(1. / 3.)
K0_q[gamma] = 4. * np.pi * R_q0 / bvol
bvol = np.abs(np.linalg.det(bcell))
# Integrated Coulomb kernel
qt_qc = monkhorst_pack((N, N, N))
qt_qcv = np.dot(qt_qc, bcell)
dv = bvol / len(qt_qcv)
K_q = np.zeros(len(q_qc), complex)
for i in range(len(q_qc)):
q = qt_qcv.copy() + qG[i]
v_q = v3D_Coulomb(q)
K_q[i] = np.sum(v_q) * dv / bvol
return 4. * np.pi * K_q, 4. * np.pi * K0_q
def test_dos():
"""Check density of states tetrahedron code."""
import numpy as np
from ase.dft.dos import linear_tetrahedron_integration as lti
from ase.dft.kpoints import monkhorst_pack
cell = np.eye(3)
shape = (11, 13, 9)
kpts = np.dot(monkhorst_pack(shape),
np.linalg.inv(cell).T).reshape(shape + (3, ))
# Free electron eigenvalues:
eigs = 0.5 * (kpts**2).sum(3)[..., np.newaxis] # new axis for 1 band
energies = np.linspace(0.0001, eigs.max() + 0.0001, 500)
# Do 3-d, 2-d and 1-d:
dos3 = lti(cell, eigs, energies)
eigs = eigs[:, :, 4:5]
dos2 = lti(cell, eigs, energies)
eigs = eigs[5:6]
dos1 = lti(cell, eigs, energies)
# With weights:
dos1w = lti(cell, eigs, energies, np.ones_like(eigs))
assert abs(dos1 - dos1w).max() < 2e-14
# Analytic results:
ref3 = 4 * np.pi * (2 * energies)**0.5
ref2 = 2 * np.pi * np.ones_like(energies)
ref1 = 2 * (2 * energies)**-0.5
mask = np.bitwise_and(energies > 0.02, energies < 0.1)
dims = 1
for dos, ref in [(dos1, ref1), (dos2, ref2), (dos3, ref3)]:
error = abs(1 - dos / ref)[mask].max()
norm = dos.sum() * (energies[1] - energies[0])
print(dims, norm, error)
assert error < 0.2, error
assert abs(norm - 1) < 0.11**dims, norm
if 0:
import matplotlib.pyplot as plt
plt.plot(energies, dos)
plt.plot(energies, ref)
plt.show()
dims += 1
def __init__(self,
evals,
density_matrices,
positions,
kmesh,
nwann,
Hks,
Sk=None,
has_phase=True,
Rgrid=None,
sort_cols=True,
atoms=None):
self.nspin = 2
self.dm = density_matrices
self.positions = positions
self.kmesh = kmesh
self.kpts = monkhorst_pack(kmesh)
self.nkpt = len(self.kpts)
self.kweight = [1.0 / self.nkpt] * self.nkpt
self.nwann = nwann
self.nbasis = self.dm.shape[-1]
self.nband = self.nbasis
self.Hks = Hks
self.Sk = Sk
self.Rgrid = Rgrid
self.spin_dm = self.dm
self.cols = None
self.sort_cols = sort_cols
self.Rgrid = Rgrid
self._prepare_Rlist()
self.nR = self.Rlist.shape[0]
self.Amn = np.zeros((self.nkpt, self.nband, self.nwann), dtype=complex)
self.wannk = np.zeros((self.nkpt, self.nbasis, self.nwann),
dtype=complex)
self.Hwann_k = np.zeros(
(self.nspin, self.nkpt, self.nwann, self.nwann), dtype=complex)
self.HwannR = np.zeros((self.nspin, self.nR, self.nwann, self.nwann),
dtype=complex)
self.wannR = np.zeros((self.nR, self.nbasis, self.nwann),
dtype=complex)
self.atoms = atoms
def calculate_Kc_q(self, bcell_cv, N_k, q_qc=None, Gvec_c=None, N=100):
if q_qc is None:
q_qc = np.array([[1.e-12, 0., 0.]])
if Gvec_c is None:
Gvec_c = np.array([0, 0, 0])
bcell = bcell_cv.copy()
bcell[0] /= N_k[0]
bcell[1] /= N_k[1]
bcell[2] /= N_k[2]
bvol = np.abs(np.linalg.det(bcell))
gamma = np.where(np.sum(abs(q_qc), axis=1) < 1e-5)[0][0]
if (Gvec_c == 0).all():
q_qc = q_qc.copy()
# Just to avoid zero division
q_qc[gamma] = [0.001, 0., 0.]
q_qc[:, 0] += Gvec_c[0]
q_qc[:, 1] += Gvec_c[1]
q_qc[:, 2] += Gvec_c[2]
qG = np.dot(q_qc, bcell_cv)
K0_q = self.v_Coulomb(qG)
if (Gvec_c == 0).all():
R_q0 = (3. * bvol / (4. * np.pi))**(1. / 3.)
K0_q[gamma] = 4. * np.pi * R_q0 / bvol
bvol = np.abs(np.linalg.det(bcell))
# Integrated Coulomb kernel
qt_qc = monkhorst_pack((N, N, N))
qt_qcv = np.dot(qt_qc, bcell)
dv = bvol / len(qt_qcv)
K_q = np.zeros(len(q_qc), complex)
for i in range(len(q_qc)):
q = qt_qcv.copy() + qG[i]
v_q = v3D_Coulomb(q)
K_q[i] = np.sum(v_q) * dv / bvol
return 4. * np.pi * K_q, 4. * np.pi * K0_q
def write_Jq(self, kmesh, path,**kwargs):
from TB2J.spinham.spin_api import SpinModel
from TB2J.io_exchange.io_txt import write_Jq_info
m = SpinModel(fname=os.path.join(path, 'Multibinit', 'exchange.xml'))
m.set_ham(**kwargs)
kpts1 = monkhorst_pack(kmesh)
bp = Cell(self.atoms.cell).bandpath(npoints=400)
kpts2 = bp.kpts
kpts = np.vstack([kpts1, kpts2])
evals, evecs = m.ham.solve_k(kpts, Jq=True)
with open(os.path.join(path, 'summary.txt'), 'w') as myfile:
myfile.write("=" * 60)
myfile.write("\n")
myfile.write("Generated by TB2J %s.\n" % (__version__))
myfile.write("=" * 60 + '\n')
myfile.write(
"The spin ground state is estimated by calculating\n the eigenvalues and eigen vectors of J(q):\n"
)
write_Jq_info(self, kpts, evals, evecs, myfile, special_kpoints={})
def get_dos(self, kps_size=None, saveto=None, dos_mesh=None, eta=1e-2):
""" get the density of states.
Note:
symmetry is not used
Args:
dos_mesh: (optional),the mesh of dos, numpy.array. default: numpy.linspace(Emax,Emin,500), (Emax, Emin)= (max,min) of all the eigenvalues
kps_size: (optional),the size of Monkhorst_pack mesh, tuple. default: (8,8,8)
saveto: (optional), data is saved to a file.
eta : broadening, current only Gaussian braodening available, default: 1e-2
Returns:
dos: density of states
Examples:
## dos of 2D square lattice
aTB=TB.gallery()
aTB.get_dos(kps_size=(400,400,1))
"""
if kps_size is None:
kps_size = (8, 8, 8)
kps = kpoints.monkhorst_pack(kps_size)
eks, = self.eigens(kps)
if dos_mesh is None:
dos_mesh = numpy.linspace(eks.min(), eks.max(), 500)
if saveto is None:
filename = "dos_ek.dat"
else:
filename = saveto
dos = numpy.zeros(len(dos_mesh), dtype=numpy.float)
for ek in numpy.nditer(eks):
dos += numpy.exp(-(ek - dos_mesh) ** 2 / 2.0 / eta ** 2)
dos *= 1.0 / numpy.sqrt(2 * numpy.pi) / eta
dos /= len(kps)
with open(filename, "w") as f:
for idx in xrange(len(dos_mesh)):
f.write("%f %f \n" % (dos_mesh[idx], dos[idx]))
def calc_chi0_list(model, qlist, omega=0.0, kmesh=None, supercell_matrix=None):
if kmesh is not None:
k_list = monkhorst_pack(kmesh)
else:
k_list = model._kpts
evals, evecs = model.solve_all(eig_vectors=True,
k_list=k_list,
convention=1,
zeeman=False)
if supercell_matrix is not None:
weight = model.unfold(k_list,
sc_matrix=supercell_matrix,
evals=evals,
evecs=evecs)
k_list = [np.dot(k, supercell_matrix) for k in k_list]
qlist = [np.dot(q, supercell_matrix) for q in qlist]
else:
weight = None
occ = Occupations(model._nel,
model._width,
model._kweights,
nspin=model._actual_nspin)
occupations = occ.occupy(evals)
ret = []
for iq, q in enumerate(qlist):
jkpts = find_index_k(k_list, q)
chi_q = calc_chi0(evals,
evecs,
k_list,
jkpts,
occupations,
q,
omega=omega,
weight=weight)
ret.append(chi_q)
return np.array(ret)
def lithiumBulk(comm):
d = 3.5
li = Atoms('Li2',
positions=[(0, 0, 0), (0.5 * d, 0.5 * d, 0.5 * d)],
cell=np.eye(3) * d)
from ase.dft import kpoints
kpointList = kpoints.monkhorst_pack((4, 4, 4))
kpointList += np.asarray([.125, .125, .125])
w = 1.0 / len(kpointList)
if "--gpu" in sys.argv:
li.calc = ElectronicMinimizeGPU(atoms=li,
log=True,
kpts=[(k, w) for k in kpointList],
comm=comm)
else:
li.calc = ElectronicMinimize(atoms=li,
log=True,
kpts=[(k, w) for k in kpointList],
comm=comm)
li.calc.dragWavefunctions = False
print(li.get_potential_energy() / Hartree)
def get_ifc(self, kmesh, eval_modify_function=None, assure_ASR=False):
kpts = monkhorst_pack(kmesh)
nk=len(kpts)
Rpts = kmesh_to_R(kmesh)
natoms = len(self.atoms)
HR = np.zeros((len(Rpts), natoms * 3, natoms * 3), dtype=complex)
for k in kpts:
Hk = self.phonon.get_dynamical_matrix_at_q(k)
Hk *= np.exp(-2.0j * np.pi * np.einsum('ijk, k->ij', self.dr, k))
Hk *= self.Mmat
if eval_modify_function is not None:
evals, evecs =eigh(Hk)
sumne=np.sum(evals[evals<0])
if sumne<-1e-18:
print(k, sumne)
evals = eval_modify_function(evals)
Hk= evecs.conj()@np.diag(evals)@evecs.T
for iR, R in enumerate(Rpts):
HR[iR] += (Hk * np.exp(2.0j * np.pi * np.dot(R, k)))/nk
if assure_ASR:
HR.imag=0.0
HR[np.abs(HR)<0.001]=0.0
HR=self.assure_ASR(HR, Rpts)
return Rpts, HR
from ase import *
from ase.lattice import bulk
from ase.dft.kpoints import monkhorst_pack
from gpaw import *
from gpaw.mpi import serial_comm
from gpaw.test import equal
from gpaw.xc.rpa import RPACorrelation
import numpy as np
a0 = 5.43
cell = bulk('Si', 'fcc', a=a0).get_cell()
Si = Atoms('Si2', cell=cell, pbc=True,
scaled_positions=((0,0,0), (0.25,0.25,0.25)))
kpts = monkhorst_pack((2,2,2))
kpts += np.array([1/4., 1/4., 1/4.])
calc = GPAW(mode='pw',
kpts=kpts,
occupations=FermiDirac(0.001),
communicator=serial_comm)
Si.set_calculator(calc)
E = Si.get_potential_energy()
calc.diagonalize_full_hamiltonian(nbands=50)
ecut = 50
rpa = RPACorrelation(calc, qsym=False, nfrequencies=8)
E_rpa_noqsym = rpa.calculate(ecut=[ecut])
rpa = RPACorrelation(calc, qsym=True, nfrequencies=8)
E_rpa_qsym = rpa.calculate(ecut=[ecut])
def __init__(self, calc, filename='gw',
kpts=None, bands=None, nbands=None, ppa=False,
wstc=False,
ecut=150.0, eta=0.1, E0=1.0 * Hartree,
domega0=0.025, omega2=10.0,
world=mpi.world):
PairDensity.__init__(self, calc, ecut, world=world,
txt=filename + '.txt')
self.filename = filename
ecut /= Hartree
self.ppa = ppa
self.wstc = wstc
self.eta = eta / Hartree
self.E0 = E0 / Hartree
self.domega0 = domega0 / Hartree
self.omega2 = omega2 / Hartree
print(' ___ _ _ _ ', file=self.fd)
print(' | || | | |', file=self.fd)
print(' | | || | | |', file=self.fd)
print(' |__ ||_____|', file=self.fd)
print(' |___| ', file=self.fd)
print(file=self.fd)
self.kpts = select_kpts(kpts, self.calc)
if bands is None:
bands = [0, self.nocc2]
self.bands = bands
b1, b2 = bands
self.shape = shape = (self.calc.wfs.nspins, len(self.kpts), b2 - b1)
self.eps_sin = np.empty(shape) # KS-eigenvalues
self.f_sin = np.empty(shape) # occupation numbers
self.sigma_sin = np.zeros(shape) # self-energies
self.dsigma_sin = np.zeros(shape) # derivatives of self-energies
self.vxc_sin = None # KS XC-contributions
self.exx_sin = None # exact exchange contributions
self.Z_sin = None # renormalization factors
if nbands is None:
nbands = int(self.vol * ecut**1.5 * 2**0.5 / 3 / pi**2)
self.nbands = nbands
kd = self.calc.wfs.kd
self.mysKn1n2 = None # my (s, K, n1, n2) indices
self.distribute_k_points_and_bands(b1, b2, kd.ibz2bz_k[self.kpts])
# Find q-vectors and weights in the IBZ:
assert -1 not in kd.bz2bz_ks
offset_c = 0.5 * ((kd.N_c + 1) % 2) / kd.N_c
bzq_qc = monkhorst_pack(kd.N_c) + offset_c
self.qd = KPointDescriptor(bzq_qc)
self.qd.set_symmetry(self.calc.atoms, self.calc.wfs.setups,
usesymm=self.calc.input_parameters.usesymm,
N_c=self.calc.wfs.gd.N_c)
assert self.calc.wfs.nspins == 1
from __future__ import print_function
import numpy as np
from ase.units import Ha
from ase.dft.kpoints import monkhorst_pack
from ase.parallel import paropen
from ase.lattice import bulk
from gpaw import GPAW, FermiDirac
from gpaw.wavefunctions.pw import PW
from gpaw.mpi import size
from gpaw.xc.hybridg import HybridXC
from ase.io import read
for nk in (4,6,8):
kpts = monkhorst_pack((nk,nk,nk))
kshift = 1./(2*nk)
kpts += np.array([kshift, kshift, kshift])
atoms = bulk('MgO', 'rocksalt', a = 4.212)
calc = GPAW(mode=PW(600),dtype=complex, basis='dzp', xc='PBE', maxiter=300,
txt='gs_%s.txt'%(nk), kpts=kpts,parallel={'band':1},
occupations=FermiDirac(0.01))
atoms.set_calculator(calc)
atoms.get_potential_energy()
E = calc.get_potential_energy()
E_exx = E + calc.get_xc_difference(HybridXC('EXX', method='acdf'))
print(nk, E, E_exx)
import numpy as np
from ase.dft.kpoints import monkhorst_pack
from gpaw.kpt_descriptor import KPointDescriptor, to1bz
k = 70
k_kc = monkhorst_pack((k, k, 1))
kd = KPointDescriptor(k_kc + (0.5 / k, 0.5 / k, 0))
assert (kd.N_c == (k, k, 1)).all()
assert abs(kd.offset_c - (0.5 / k, 0.5 / k, 0)).sum() < 1e-9
bzk_kc = np.array([[0.5, 0.5, 0],
[0.50000000001, 0.5, 0],
[0.49999999999, 0.5, 0],
[0.55, -0.275, 0]])
cell_cv = np.array([[1, 0, 0],
[-0.5, 3**0.5 / 2, 0],
[0, 0, 5]])
bz1k_kc = to1bz(bzk_kc, cell_cv)
error_kc = bz1k_kc - np.array([[0.5, -0.5, 0],
[0.50000000001, -0.5, 0],
[0.49999999999, -0.5, 0],
[0.55, -0.275, 0]])
assert abs(error_kc).max() == 0.0
assert KPointDescriptor(np.zeros((1, 3)) + 1e-14).gamma
import numpy as np
from ase import Atoms
from ase.dft.kpoints import monkhorst_pack
from gpaw import GPAW
kpts = monkhorst_pack((13, 1, 1)) + [1e-5, 0, 0]
calc = GPAW(h=.21, xc='PBE', kpts=kpts, nbands=12, txt='poly.txt',
eigensolver='cg', convergence={'bands': 9})
CC = 1.38
CH = 1.094
a = 2.45
x = a / 2.
y = np.sqrt(CC**2 - x**2)
atoms = Atoms('C2H2', pbc=(True, False, False), cell=(a, 8., 6.),
calculator=calc, positions=[[0, 0, 0],
[x, y, 0],
[x, y+CH, 0],
[0, -CH, 0]])
atoms.center()
atoms.get_potential_energy()
calc.write('poly.gpw', mode='all')
import numpy as np
from ase.lattice import bulk
from ase.units import Hartree, Bohr
from gpaw import GPAW, FermiDirac
from ase.dft.kpoints import monkhorst_pack
for kpt in (3, 4):
kpts = (kpt, kpt, kpt)
bzk_kc = monkhorst_pack(kpts)
shift_c = []
for Nk in kpts:
if Nk % 2 == 0:
shift_c.append(0.5 / Nk)
else:
shift_c.append(0.)
bzk_kc += shift_c
atoms = bulk('Si', 'diamond', a=5.431)
calc = GPAW(h=0.2,
kpts=bzk_kc)
atoms.set_calculator(calc)
atoms.get_potential_energy()
kd = calc.wfs.kd
bzq_qc = kd.get_bz_q_points()
ibzq_qc = kd.get_ibz_q_points(bzq_qc, calc.wfs.symmetry.op_scc)[0]
assert np.abs(bzq_qc - kd.bzk_kc).sum() < 1e-8
assert np.abs(ibzq_qc - kd.ibzk_kc).sum() < 1e-8
## import ase module
from ase.dft import kpoints
import sys
sys.path.append("../../../")
sys.path.append("/home/ykent/WIEN_GUTZ/bin/")
## import tbBase
from tbASE import *
from tbGutz import *
if __name__=="__main__":
#Example . SquareLattice.
### a normal square lattice. default in gallery
sTB=TB.gallery().add_spindegeneracy().supercell(extent=(2,2,1))
kps_size=(11,11,1)
kps=kpoints.monkhorst_pack(kps_size)
# unit cell
### a Gutz TB model on a square lattice.
gTB=tbGutz(sTB.Atoms,sTB.Hr,interaction=["Kanamori",(0.0,)])
gTB.output_CyGutz(kps, num_electrons = 2.4)
# WH_HS.INP
sigma_list = []; U_list = []
norbitals = sTB.Atoms.nspinorbitals/2
for i in range(1):
sig_half = (np.arange(norbitals*norbitals)+1).reshape(norbitals,norbitals)
sigma_list.append(block_diag(sig_half, sig_half)) # assuming Sz conservation
U_list.append(np.identity(norbitals*2, dtype = complex))
from gl_inp import set_wh_hs, set_gl_inp
set_wh_hs(sigma_list, U_list)
def get_realspace_hs(h_skmm, s_kmm, bzk_kc, weight_k,
R_c=(0, 0, 0), direction='x',
usesymm=None):
from gpaw.symmetry import Symmetry
from ase.dft.kpoints import get_monkhorst_pack_size_and_offset, \
monkhorst_pack
if usesymm is True:
raise NotImplementedError, 'Only None and False have been implemented'
nspins, nk, nbf = h_skmm.shape[:3]
dir = 'xyz'.index(direction)
transverse_dirs = np.delete([0, 1, 2], [dir])
dtype = float
if len(bzk_kc) > 1 or np.any(bzk_kc[0] != [0, 0, 0]):
dtype = complex
kpts_grid = get_monkhorst_pack_size_and_offset(bzk_kc)[0]
# kpts in the transport direction
nkpts_p = kpts_grid[dir]
bzk_p_kc = monkhorst_pack((nkpts_p,1,1))[:, 0]
weight_p_k = 1. / nkpts_p
# kpts in the transverse directions
bzk_t_kc = monkhorst_pack(tuple(kpts_grid[transverse_dirs]) + (1, ))
if usesymm == False:
#XXX a somewhat ugly hack:
# By default GPAW reduces inversion sym in the z direction. The steps
# below assure reduction in the transverse dirs.
# For now this part seems to do the job, but it may be written
# in a smarter way in the future.
symmetry = Symmetry([1], np.eye(3))
symmetry.prune_symmetries(np.zeros((1, 3)))
ibzk_kc, ibzweight_k = symmetry.reduce(bzk_kc)[:2]
ibzk_t_kc, weights_t_k = symmetry.reduce(bzk_t_kc)[:2]
ibzk_t_kc = ibzk_t_kc[:, :2]
nkpts_t = len(ibzk_t_kc)
else: # usesymm = None
ibzk_kc = bzk_kc.copy()
ibzk_t_kc = bzk_t_kc
nkpts_t = len(bzk_t_kc)
weights_t_k = [1. / nkpts_t for k in range(nkpts_t)]
h_skii = np.zeros((nspins, nkpts_t, nbf, nbf), dtype)
if s_kmm is not None:
s_kii = np.zeros((nkpts_t, nbf, nbf), dtype)
tol = 7
for j, k_t in enumerate(ibzk_t_kc):
for k_p in bzk_p_kc:
k = np.zeros((3,))
k[dir] = k_p
k[transverse_dirs] = k_t
kpoint_list = [list(np.round(k_kc, tol)) for k_kc in ibzk_kc]
if list(np.round(k, tol)) not in kpoint_list:
k = -k # inversion
index = kpoint_list.index(list(np.round(k,tol)))
h = h_skmm[:, index].conjugate()
if s_kmm is not None:
s = s_kmm[index].conjugate()
k=-k
else: # kpoint in the ibz
index = kpoint_list.index(list(np.round(k, tol)))
h = h_skmm[:, index]
if s_kmm is not None:
s = s_kmm[index]
c_k = np.exp(2.j * np.pi * np.dot(k, R_c)) * weight_p_k
h_skii[:, j] += c_k * h
if s_kmm is not None:
s_kii[j] += c_k * s
if s_kmm is None:
return ibzk_t_kc, weights_t_k, h_skii
else:
return ibzk_t_kc, weights_t_k, h_skii, s_kii
from ase import *
from ase.lattice import bulk
from ase.dft.kpoints import monkhorst_pack
from gpaw import *
from gpaw.mpi import serial_comm, world
from gpaw.test import equal
from gpaw.xc.rpa_correlation_energy import RPACorrelation
from gpaw.xc.fxc_correlation_energy import FXCCorrelation
import numpy as np
a0 = 5.43
Ni = bulk('Ni', 'fcc')
Ni.set_initial_magnetic_moments([0.7])
kpts = monkhorst_pack((3,3,3))
calc = GPAW(mode='pw',
kpts=kpts,
occupations=FermiDirac(0.001),
setups={'Ni': '10'},
communicator=serial_comm)
Ni.set_calculator(calc)
E = Ni.get_potential_energy()
calc.diagonalize_full_hamiltonian(nbands=50)
rpa = RPACorrelation(calc)
E_rpa = rpa.get_rpa_correlation_energy(ecut=50,
skip_gamma=True,
gauss_legendre=8)
fxc = FXCCorrelation(calc, xc='RPA')
def _ase_kgrid(self, k_old, b_old, kmesh):
if not ase_found:
qtk.exit('ase not found')
k = asekpt.monkhorst_pack(kmesh)
k_min_ind = np.argmin(np.linalg.norm(k, axis=1))
k_min = k[k_min_ind]
k_shifted = k - k_min
k_min_old_ind = np.argmin(np.linalg.norm(k_old, axis=1))
k_min_old = k_old[k_min_old_ind]
kpoints = k_old - k_min_old
new_kpoints = k_shifted + k_min_old
k_x = kpoints[:, 0]
k_y = kpoints[:, 1]
k_z = kpoints[:, 2]
zeros = np.zeros(len(k_x))
ind_key_base = range(len(k_x))
k_tmp = []
k_tmp.append(np.stack([ k_x, k_y, k_z]).T)
k_tmp.append(np.stack([ k_x, k_y, -k_z]).T)
k_tmp.append(np.stack([ k_x, -k_y, k_z]).T)
k_tmp.append(np.stack([ k_x, -k_y, -k_z]).T)
k_tmp.append(np.stack([-k_x, k_y, k_z]).T)
k_tmp.append(np.stack([-k_x, k_y, -k_z]).T)
k_tmp.append(np.stack([-k_x, -k_y, k_z]).T)
k_tmp.append(np.stack([-k_x, -k_y, -k_z]).T)
ind_key_tmp = np.concatenate([ind_key_base for _ in k_tmp])
ind_key = ind_key_tmp
ind_key_base = ind_key.copy()
k_dup = np.concatenate(k_tmp)
k_x = k_dup[:,0]
k_y = k_dup[:,1]
k_z = k_dup[:,2]
k_tmp = []
k_tmp.append(np.stack([k_x, k_y, k_z]).T)
k_tmp.append(np.stack([k_z, k_x, k_y]).T)
k_tmp.append(np.stack([k_y, k_z, k_x]).T)
k_tmp.append(np.stack([k_z, k_y, k_x]).T)
k_tmp.append(np.stack([k_x, k_z, k_y]).T)
k_tmp.append(np.stack([k_y, k_x, k_z]).T)
ind_key_tmp = np.concatenate([ind_key_base for _ in k_tmp])
ind_key = np.concatenate([ind_key, ind_key_tmp])
ind_key_base = ind_key.copy()
k_tmp = np.concatenate(k_tmp)
k_dup = np.vstack([k_dup, k_tmp])
new_band = np.zeros([len(new_kpoints), len(self.band[0])])
for i in range(len(k_dup)):
k = k_dup[i]
b = b_old[i]
norm = np.linalg.norm(new_kpoints - k, axis=1)
key = np.where(norm < 1E-3)[0][0]
new_band[key] = b
return new_kpoints, new_band
from ase.dft.kpoints import monkhorst_pack
assert [0, 0, 0] in monkhorst_pack((1, 3, 5)).tolist()
assert [0, 0, 0] not in monkhorst_pack((1, 3, 6)).tolist()
assert len(monkhorst_pack((3, 4, 6))) == 3 * 4 * 6
from ase.units import Hartree, Bohr, kJ, mol, kcal, kB, fs
print(Hartree, Bohr, kJ/mol, kcal/mol, kB*300, fs, 1/fs)
from ase.build import bulk
hcp = bulk('X', 'hcp', a=1) * (2, 2, 1)
assert abs(hcp.get_distance(0, 3, mic=True) - 1) < 1e-12
assert abs(hcp.get_distance(0, 4, mic=True) - 1) < 1e-12
assert abs(hcp.get_distance(2, 5, mic=True) - 1) < 1e-12
## set up Atom and orbitals.
a=AtomsTB("N",[(0,0,0)],cell=(1,1,1))
a.set_orbitals_spindeg()
## set up tight-binding for the spin-unpolarized case. Only interlayer hopping
aTB=TB(a)
aTB.set_hop([((0,1,0),0,0,1),
((1,0,0),0,0,1),
((0,-1,0),0,0,1),
((-1,0,0),0,0,1)])
## Hk: fourier transform
### ASE kpoints module could be used
Nk=20
kps=kpoints.monkhorst_pack((Nk,Nk,1))
### Hk for the Brillouin zone
Hk=aTB.Hk(kps)
## nambu basis with spin, a constant term of onsite energy is ignored
###
nambuTB=aTB.add_spindegeneracy().trans_Nambubasis()
kps=kpoints.monkhorst_pack((Nk,Nk,1))
### Hk for the Brillouin zone
Hk_nambu=nambuTB.Hk(kps)
## Umatrix in nambu
spin_names=["up","down"]
orb_names=["s"]
U_matrix=numpy.ones((1,1,1,1))*4.0
#mapop=set_operator_structure(spin_names,orb_names)
from ase.dft.kpoints import monkhorst_pack
from ase.units import Bohr
from gpaw import GPAW
from gpaw.response.chi import CHI
from gpaw.response.chi0 import Chi0
from gpaw.mpi import serial_comm
omega = np.array([0, 1.0, 2.0])
for k in [2, 3]:
q_c = [0, 0, 1.0 / k]
for gamma in [False, True]:
if k == 3 and gamma:
continue
kpts = monkhorst_pack((k, k, k))
if gamma:
kpts += 0.5 / k
for center in [False, True]:
a = bulk('Si', 'diamond')
if center:
a.center()
for sym in [None, True]:
name = 'si.k%d.g%d.c%d.s%d' % (k, gamma, center, bool(sym))
print(name)
if 1:
calc = a.calc = GPAW(kpts=kpts,
eigensolver='rmm-diis',
usesymm=sym,
mode='pw',
width=0.001,
#Parameters
numBands = 2
t1 = t2 = t3 = 1
Ep = 0
t = 4
a = 1.42 # C-C bond length
nk = 36 # K mesh grid : 6N x 6N x 1
#Basic setting
cell = np.array([[0.5*sqrt(3)*a, 1.5*a, 0],[0.5*sqrt(3)*a, -1.5*a, 0], [0,0,10]])
positions = np.array([[0,0,0],[0,-a,0]])
atoms = ase.Atoms(symbols='C2', cell=cell, positions=positions, pbc=True)
recLattice = 2*pi*atoms.get_reciprocal_cell()
mesh = monkhorst_pack([nk,nk,1]) + np.array([0.5/nk, 0.5/nk, 0]) #shift to Gamma
kpoints = np.dot(mesh,recLattice)
#For 3D surface ploting
kxs = list(set(mesh[:,0]));kxs.sort()
kys = list(set(mesh[:,1]));kys.sort()
surfX, surfY = np.meshgrid(kxs,kys)
def setupHamiltonian(kx, ky):
H = np.zeros([2,2],dtype=complex)
H[0,1] = np.sum([t1*exp(-0.5j*(sqrt(3)*a*kx + a*ky)),
t2*exp(-0.5j*(-sqrt(3)*a*kx + a*ky)),
t3*exp(-1.0j*(a*ky))])
H[1,0] = np.conj(H[0,1])
H[0,0] = Ep
from math import sqrt
import numpy as np
from gpaw.symmetry import Symmetry
from ase.dft.kpoints import monkhorst_pack
# Primitive diamond lattice, with Si lattice parameter
a = 5.475
cell_cv = .5 * a * np.array([(1, 1, 0), (1, 0, 1), (0, 1, 1)])
spos_ac = np.array([(.00, .00, .00),
(.25, .25, .25)])
id_a = [1, 1] # Two identical atoms
pbc_c = np.ones(3, bool)
bzk_kc = monkhorst_pack((4, 4, 4))
# Do check
symm = Symmetry(id_a, cell_cv, pbc_c, fractrans=False)
symm.analyze(spos_ac)
ibzk_kc, w_k = symm.reduce(bzk_kc)[:2]
assert len(symm.op_scc) == 24
assert len(w_k) == 10
a = 3 / 32.; b = 1 / 32.; c = 6 / 32.
assert np.all(w_k == [a, b, a, c, c, a, a, a, a, b])
assert not symm.op_scc.sum(0).any()
# Rotate unit cell and check again:
cell_cv = a / sqrt(2) * np.array([(1, 0, 0),
(0.5, sqrt(3) / 2, 0),
(0.5, sqrt(3) / 6, sqrt(2.0 / 3))])
symm = Symmetry(id_a, cell_cv, pbc_c, fractrans=False)
symm.analyze(spos_ac)
#SaveName = __file__.split('/')[-1].split('.')[0]
#for save_type in ['.pdf']:
# plt.savefig(SaveName+save_type,transparent=True,dpi=600)
import ase.dft.kpoints as adk
from ase.calculators.siesta.import_functions import xv_to_atoms
from ase.visualize import view
from graphene import *
import pyramids.plot.PlotUtility as pu
atoms = xv_to_atoms('siesta.XV')
#view(atoms)
reciprocal_vectors = 2*np.pi*atoms.get_reciprocal_cell()
N = 24
mesh = adk.monkhorst_pack([N ,N ,1])+ np.array([0.5/N , 0.5/N , 0.0])
shiftK = np.array([1/3.0 , 2/3.0, 0.0]).dot(reciprocal_vectors)
kpoints = mesh.dot(reciprocal_vectors)[:,:2]/3.0
args={'t0':10.0,'sigma': 4.0, 'omega':2.0, 'phi':0.0, 'parity':1, 'vFermi' : 6.348}
args['A'] = 0.2
args['times'] = np.linspace(0.0, 20.0, 100.0)
energyBandDown = []
energyBandUp = []
import os
if os.path.exists('function.npy'):
def calculate_Kc_q(acell_cv,
bcell_cv,
pbc,
N_k,
vcut=None,
integrated=True,
q_qc=np.array([[1.e-12, 0., 0.]]),
Gvec_c=np.array([0, 0, 0]),
N=100):
# get cutoff parameters
#G_p = np.array(pbc, int)
# Normal Direction
#G_n = np.array([1,1,1]) - G_p
if vcut is None:
vcut = '3D'
G_p = np.array(pbc, bool).argsort()[-int(vcut[0]):]
G_n = np.array(pbc, bool).argsort()[:int(vcut[0])]
if vcut is None or vcut == '3D':
pass
elif vcut == '2D':
if pbc.all(): # G_n.sum() < 1e-8: # default dir is z
G_n = np.array([2])
G_p = np.array([0, 1])
acell_n = acell_cv[G_n, G_n]
R = max(acell_n) / 2.
elif vcut == '1D':
# R is the radius of the cylinder containing the cell.
if pbc.all(): # G_n.sum() < 1e-8:
raise ValueError('Check boundary condition ! ')
acell_n = acell_cv
R = max(acell_n[G_n[0], G_n[0]], acell_n[G_n[1], G_n[1]]) / 2.
elif vcut == '0D':
# R is the minimum radius of a sphere containing the cell.
acell_n = acell_cv
R = min(acell_n[0, 0], acell_n[1, 1], acell_n[2, 2]) / 2.
else:
NotImplemented
bcell = bcell_cv.copy()
bcell[0] /= N_k[0]
bcell[1] /= N_k[1]
bcell[2] /= N_k[2]
bvol = np.abs(np.linalg.det(bcell))
gamma = np.where(np.sum(abs(q_qc), axis=1) < 1e-5)[0][0]
if (Gvec_c[G_p] == 0).all():
q_qc[gamma][G_p[0]] = 1.e-12 # Just to avoid zero division
q_qc[:, 0] += Gvec_c[0]
q_qc[:, 1] += Gvec_c[1]
q_qc[:, 2] += Gvec_c[2]
qG = np.dot(q_qc, bcell_cv)
if vcut is None or vcut == '3D':
K0_q = v3D_Coulomb(qG)
if (Gvec_c == 0).all():
R_q0 = (3. * bvol / (4. * np.pi))**(1. / 3.)
K0_q[gamma] = 4. * np.pi * R_q0 / bvol
elif vcut == '2D':
K0_q = v2D_Coulomb(qG, G_p, G_n, R)
if (Gvec_c == 0).all():
R_q0 = (3 * bvol / (4. * np.pi))**(1. / 3.)
K0_q[gamma] = (4. * np.pi * R_q0 / bvol)
elif vcut == '1D':
K0_q = v1D_Coulomb(qG, G_p, G_n, R)
elif vcut == '0D':
K0_q = v0D_Coulomb(qG, R)
else:
NotImplemented
bvol = np.abs(np.linalg.det(bcell))
# Integrated Coulomb kernel
qt_qc = monkhorst_pack((N, N, N))
qt_qcv = np.dot(qt_qc, bcell)
dv = bvol / len(qt_qcv)
K_q = np.zeros(len(q_qc), complex)
for i in range(len(q_qc)):
q = qt_qcv.copy() + qG[i]
if vcut is None or vcut == '3D':
v_q = v3D_Coulomb(q)
elif vcut == '2D':
v_q = v2D_Coulomb(q, G_p, G_n, R)
elif vcut == '1D':
v_q = v1D_Coulomb(q, G_p, G_n, R)
elif vcut == '0D':
v_q = v0D_Coulomb(q, R)
else:
NotImplemented
K_q[i] = np.sum(v_q) * dv / bvol
return 4. * np.pi * K_q, 4. * np.pi * K0_q
0.55, 2.02, 0.56, 2.01,
1.47, 2.69, 1.46, 2.67,
1.02, 2.38, 1.02, 2.37],
'MgO': ['rocksalt', 4.189,
4.84, 7.31, 4.75, 7.24,
9.15, 11.63, 9.15, 11.67,
8.01, 10.51, 7.91, 10.38],
'NaCl': ['rocksalt', 5.569,
5.08, 7.13, 5.2, 7.26,
7.39, 9.59, 7.6, 9.66,
7.29, 9.33, 7.32, 9.41],
'Ar': ['fcc', 5.26,
8.71, 11.15, 8.68, 11.09]}
nk = 12
kpts = monkhorst_pack((nk, nk, nk)) + 0.5 / nk
c = ase.db.connect('gaps.db')
for name in ['Si', 'C', 'GaAs', 'MgO', 'NaCl', 'Ar']:
id = c.reserve(name=name)
if id is None:
continue
x, a = bfb[name][:2]
atoms = bulk(name, x, a=a)
atoms.calc = GPAW(xc='PBE',
mode=PW(500),
parallel=dict(band=1),
nbands=-8,
convergence=dict(bands=-7),
from __future__ import print_function
from ase import *
from ase.dft.kpoints import monkhorst_pack
from ase.lattice import bulk
from gpaw import *
from gpaw.test import equal
import numpy as np
from gpaw.mpi import serial_comm, size, rank, world
atoms = bulk("Al", "fcc")
kpts = monkhorst_pack((4, 4, 4))
kpts += np.array([1 / 8.0, 1 / 8.0, 1 / 8.0])
calc = GPAW(h=0.18, kpts=kpts, occupations=FermiDirac(0.1))
atoms.set_calculator(calc)
E = atoms.get_potential_energy()
calc.write("Al.gpw", "all")
calc = GPAW("Al.gpw", txt=None)
E = calc.get_potential_energy()
from gpaw.xc.hybridk import HybridXC
exx = HybridXC("EXX", acdf=True)
E_k = E + calc.get_xc_difference(exx)
if 0: # size == 1:
calc = GPAW("Al.gpw", txt=None, communicator=serial_comm)
from gpaw.xc.hybridq import HybridXC
exx = HybridXC("EXX")
from __future__ import print_function
import numpy as np
from ase.visualize import view
from ase.dft.kpoints import monkhorst_pack
from ase.parallel import paropen
from ase.lattice.surface import *
from gpaw import GPAW, PW, FermiDirac, MixerSum
from gpaw.xc.exx import EXX
kpts = monkhorst_pack((16, 16, 1))
kpts += np.array([1/32., 1/32., 0])
a = 2.51 # Lattice parameter of Co
slab = hcp0001('Co', a=a, c=4.07, size=(1,1,4))
pos = slab.get_positions()
cell = slab.get_cell()
cell[2,2] = 20. + pos[-1, 2]
slab.set_cell(cell)
slab.set_initial_magnetic_moments([0.7, 0.7, 0.7, 0.7])
ds = [1.75, 2.0, 2.25, 2.5, 2.75, 3.0, 3.25, 3.5, 3.75, 4.0, 5.0, 6.0, 10.0]
for d in ds:
pos = slab.get_positions()
add_adsorbate(slab, 'C', d, position=(pos[3,0], pos[3,1]))
add_adsorbate(slab, 'C', d, position=(cell[0,0]/3 + cell[1,0]/3,
cell[0,1]/3 + cell[1,1]/3))
#view(slab)
calc = GPAW(xc='PBE',
eigensolver='cg',
mode=PW(600),