def get_number_of_grid_points(cell_cv,
h=None,
mode=None,
realspace=None,
symmetry=None):
if mode is None:
mode = FD()
if realspace is None:
realspace = mode.name != 'pw'
if h is None:
if mode.name == 'pw':
h = np.pi / (4 * mode.ecut)**0.5
elif mode.name == 'lcao' and not realspace:
h = np.pi / (4 * 340 / Hartree)**0.5
else:
h = 0.2 / Bohr
if realspace or mode.name == 'fd':
N_c = h2gpts(h, cell_cv, 4)
else:
N_c = h2gpts(h, cell_cv, 1)
if symmetry is None:
N_c = np.array([get_efficient_fft_size(N) for N in N_c])
else:
N_c = np.array([
get_efficient_fft_size(N, n)
for N, n in zip(N_c, symmetry.gcd_c)
])
return N_c
def get_number_of_grid_points(cell_cv, h=None, mode=None, realspace=None,
symmetry=None):
if mode is None:
mode = FD()
if realspace is None:
realspace = mode.name != 'pw'
if h is None:
if mode.name == 'pw':
h = np.pi / (4 * mode.ecut)**0.5
elif mode.name == 'lcao' and not realspace:
h = np.pi / (4 * 340 / Hartree)**0.5
else:
h = 0.2 / Bohr
if realspace or mode.name == 'fd':
N_c = h2gpts(h, cell_cv, 4)
else:
N_c = h2gpts(h, cell_cv, 1)
if symmetry is None:
N_c = np.array([get_efficient_fft_size(N) for N in N_c])
else:
N_c = np.array([get_efficient_fft_size(N, n)
for N, n in zip(N_c, symmetry.gcd_c)])
return N_c
def __init__(self, cell_cv, nk_c, txt=sys.stdout):
self.nk_c = nk_c
bigcell_cv = cell_cv * nk_c[:, np.newaxis]
L_c = (np.linalg.inv(bigcell_cv)**2).sum(0)**-0.5
rc = 0.5 * L_c.min()
prnt('Inner radius for %dx%dx%d Wigner-Seitz cell: %.3f Ang' %
(tuple(nk_c) + (rc * Bohr,)), file=txt)
self.a = 5 / rc
prnt('Range-separation parameter: %.3f Ang^-1' % (self.a / Bohr),
file=txt)
# nr_c = [get_efficient_fft_size(2 * int(L * self.a * 1.5))
nr_c = [get_efficient_fft_size(2 * int(L * self.a * 3.0))
for L in L_c]
prnt('FFT size for calculating truncated Coulomb: %dx%dx%d' %
tuple(nr_c), file=txt)
self.gd = GridDescriptor(nr_c, bigcell_cv, comm=mpi.serial_comm)
v_R = self.gd.empty()
v_i = v_R.ravel()
pos_iv = self.gd.get_grid_point_coordinates().reshape((3, -1)).T
corner_jv = np.dot(np.indices((2, 2, 2)).reshape((3, 8)).T, bigcell_cv)
for i, pos_v in enumerate(pos_iv):
r = ((pos_v - corner_jv)**2).sum(axis=1).min()**0.5
if r == 0:
v_i[i] = 2 * self.a / pi**0.5
else:
v_i[i] = erf(self.a * r) / r
self.K_Q = np.fft.fftn(v_R) * self.gd.dv
def __init__(self, cell_cv, nk_c, txt=sys.stdout):
self.nk_c = nk_c
bigcell_cv = cell_cv * nk_c[:, np.newaxis]
L_c = (np.linalg.inv(bigcell_cv)**2).sum(0)**-0.5
rc = 0.5 * L_c.min()
print('Inner radius for %dx%dx%d Wigner-Seitz cell: %.3f Ang' %
(tuple(nk_c) + (rc * Bohr, )),
file=txt)
self.a = 5 / rc
print('Range-separation parameter: %.3f Ang^-1' % (self.a / Bohr),
file=txt)
# nr_c = [get_efficient_fft_size(2 * int(L * self.a * 1.5))
nr_c = [get_efficient_fft_size(2 * int(L * self.a * 3.0)) for L in L_c]
print('FFT size for calculating truncated Coulomb: %dx%dx%d' %
tuple(nr_c),
file=txt)
self.gd = GridDescriptor(nr_c, bigcell_cv, comm=mpi.serial_comm)
v_R = self.gd.empty()
v_i = v_R.ravel()
pos_iv = self.gd.get_grid_point_coordinates().reshape((3, -1)).T
corner_jv = np.dot(np.indices((2, 2, 2)).reshape((3, 8)).T, bigcell_cv)
for i, pos_v in enumerate(pos_iv):
r = ((pos_v - corner_jv)**2).sum(axis=1).min()**0.5
if r == 0:
v_i[i] = 2 * self.a / pi**0.5
else:
v_i[i] = erf(self.a * r) / r
self.K_Q = np.fft.fftn(v_R) * self.gd.dv
def interpolate_weight(calc, weight, h=0.05, n=2):
'''interpolates cdft weight function,
gd is the fine grid '''
gd = calc.density.finegd
weight = gd.collect(weight, broadcast=True)
weight = gd.zero_pad(weight)
w = np.zeros_like(weight)
gd1 = GridDescriptor(gd.N_c, gd.cell_cv, comm=serial_comm)
gd1.distribute(weight, w)
N_c = h2gpts(h / Bohr, gd.cell_cv)
N_c = np.array([get_efficient_fft_size(N, n) for N in N_c])
gd2 = GridDescriptor(N_c, gd.cell_cv, comm=serial_comm)
interpolator = Interpolator(gd1, gd2)
W = interpolator.interpolate(w)
return W
def __init__(self, calc, h=0.05, n=2):
"""Create transformation object.
calc: GPAW calculator object
The calcalator that has the wave functions.
h: float
Desired grid-spacing in Angstrom.
n: int
Force number of points to be a mulitiple of n.
"""
self.calc = calc
gd = calc.wfs.gd
gd1 = GridDescriptor(gd.N_c, gd.cell_cv, comm=serial_comm)
# Descriptor for the final grid:
N_c = h2gpts(h / Bohr, gd.cell_cv)
N_c = np.array([get_efficient_fft_size(N, n) for N in N_c])
gd2 = self.gd = GridDescriptor(N_c, gd.cell_cv, comm=serial_comm)
self.interpolator = Interpolator(gd1, gd2, self.calc.wfs.dtype)
self.dphi = None # PAW correction (will be initialized when needed)
def __init__(self, cell_cv, nk_c, txt=None):
txt = txt or sys.stdout
self.nk_c = nk_c
bigcell_cv = cell_cv * nk_c[:, np.newaxis]
L_c = (np.linalg.inv(bigcell_cv)**2).sum(0)**-0.5
rc = 0.5 * L_c.min()
print('Inner radius for %dx%dx%d Wigner-Seitz cell: %.3f Ang' %
(tuple(nk_c) + (rc * Bohr,)), file=txt)
self.a = 5 / rc
print('Range-separation parameter: %.3f Ang^-1' % (self.a / Bohr),
file=txt)
nr_c = [get_efficient_fft_size(2 * int(L * self.a * 3.0))
for L in L_c]
print('FFT size for calculating truncated Coulomb: %dx%dx%d' %
tuple(nr_c), file=txt)
self.gd = GridDescriptor(nr_c, bigcell_cv, comm=mpi.serial_comm)
v_ijk = self.gd.empty()
pos_ijkv = self.gd.get_grid_point_coordinates().transpose((1, 2, 3, 0))
corner_xv = np.dot(np.indices((2, 2, 2)).reshape((3, 8)).T, bigcell_cv)
# Ignore division by zero (in 0,0,0 corner):
with seterr(invalid='ignore'):
# Loop over first dimension to avoid too large ndarrays.
for pos_jkv, v_jk in zip(pos_ijkv, v_ijk):
# Distances to the 8 corners:
d_jkxv = pos_jkv[:, :, np.newaxis] - corner_xv
r_jk = (d_jkxv**2).sum(axis=3).min(2)**0.5
v_jk[:] = erf(self.a * r_jk) / r_jk
# Fix 0/0 corner value:
v_ijk[0, 0, 0] = 2 * self.a / pi**0.5
self.K_Q = np.fft.fftn(v_ijk) * self.gd.dv
def get_number_of_grid_points(cell_cv, h=None, mode=None, realspace=None):
if mode == 'pw':
mode = PW()
elif mode is None:
mode = 'fd'
if realspace is None:
realspace = not isinstance(mode, PW)
if h is None:
if isinstance(mode, PW):
h = np.pi / (4 * mode.ecut)**0.5
elif mode == 'lcao' and not realspace:
h = np.pi / (4 * 340 / Hartree)**0.5
else:
h = 0.2 / Bohr
if realspace or mode == 'fd':
N_c = h2gpts(h, cell_cv, 4)
else:
N_c = h2gpts(h, cell_cv, 1)
N_c = np.array([get_efficient_fft_size(N) for N in N_c])
return N_c