def __init__(self, gd, spline_j, spos_c, index=None):
rcut = max([spline.get_cutoff() for spline in spline_j])
corner_c = np.ceil(spos_c * gd.N_c - rcut / gd.h_c).astype(int)
size_c = np.ceil(spos_c * gd.N_c + rcut / gd.h_c).astype(int) - corner_c
smallgd = GridDescriptor(N_c=size_c + 1, cell_cv=gd.h_c * (size_c + 1), pbc_c=False, comm=mpi.serial_comm)
lfc = LFC(smallgd, [spline_j])
lfc.set_positions((spos_c[np.newaxis, :] * gd.N_c - corner_c + 1) / smallgd.N_c)
ni = lfc.Mmax
f_iG = smallgd.zeros(ni)
lfc.add(f_iG, {0: np.eye(ni)})
LocalizedFunctions.__init__(self, gd, f_iG, corner_c, index=index)
def get_grid_dP_aMix(spos_ac, wfs, q, timer=nulltimer): # XXXXXX q
nao = wfs.setups.nao
C_MM = np.identity(nao, dtype=wfs.dtype)
# XXX In the future use the New Two-Center integrals
# to evaluate this
dP_aMix = {}
for a, setup in enumerate(wfs.setups):
ni = 0
dP_Mix = np.zeros((nao, setup.ni, 3))
pt = LFC(wfs.gd, [setup.pt_j],
wfs.kd.comm,
dtype=wfs.dtype,
forces=True)
spos1_ac = [spos_ac[a]]
pt.set_k_points(wfs.ibzk_qc)
pt.set_positions(spos1_ac)
for b, setup_b in enumerate(wfs.setups):
nao = setup_b.nao
phi_MG = wfs.gd.zeros(nao, wfs.dtype)
phi_MG = wfs.gd.collect(phi_MG, broadcast=False)
wfs.basis_functions.lcao_to_grid(C_MM[ni:ni + nao], phi_MG, q)
dP_bMix = pt.dict(len(phi_MG), derivative=True)
pt.derivative(phi_MG, dP_bMix, q=q)
dP_Mix[ni:ni + nao] = dP_bMix[0]
ni += nao
timer.write_now('projector grad. doing atoms (%s, %s) ' % (a, b))
dP_aMix[a] = dP_Mix
return dP_aMix
def get_grid_dP_aMix(spos_ac, wfs, q, timer=nulltimer): # XXXXXX q
nao = wfs.setups.nao
C_MM = np.identity(nao, dtype=wfs.dtype)
dP_aMix = {} # XXX In the future use the New Two-Center integrals
# to evaluate this
for a, setup in enumerate(wfs.setups):
ni = 0
dP_Mix = np.zeros((nao, setup.ni, 3))
pt = LFC(wfs.gd, [setup.pt_j],
wfs.kpt_comm, dtype=wfs.dtype, forces=True)
spos1_ac = [spos_ac[a]]
pt.set_k_points(wfs.ibzk_qc)
pt.set_positions(spos1_ac)
for b, setup_b in enumerate(wfs.setups):
nao = setup_b.nao
phi_MG = wfs.gd.zeros(nao, wfs.dtype)
phi_MG = wfs.gd.collect(phi_MG, broadcast=False)
wfs.basis_functions.lcao_to_grid(C_MM[ni:ni + nao], phi_MG, q)
dP_bMix = pt.dict(len(phi_MG), derivative=True)
pt.derivative(phi_MG, dP_bMix, q=q)
dP_Mix[ni:ni + nao] = dP_bMix[0]
ni += nao
timer.write_now('projector grad. doing atoms (%s, %s) ' %
(a, b))
dP_aMix[a] = dP_Mix
return dP_aMix
def __init__(self, gd, spline_j, spos_c, index=None):
rcut = max([spline.get_cutoff() for spline in spline_j])
corner_c = np.ceil(spos_c * gd.N_c - rcut / gd.h_c).astype(int)
size_c = np.ceil(spos_c * gd.N_c + rcut / gd.h_c).astype(int) - corner_c
smallgd = GridDescriptor(N_c=size_c + 1,
cell_cv=gd.h_c * (size_c + 1),
pbc_c=False,
comm=mpi.serial_comm)
lfc = LFC(smallgd, [spline_j])
lfc.set_positions((spos_c[np.newaxis, :] * gd.N_c - corner_c + 1) /
smallgd.N_c)
ni = lfc.Mmax
f_iG = smallgd.zeros(ni)
lfc.add(f_iG, {0: np.eye(ni)})
LocalizedFunctions.__init__(self, gd, f_iG, corner_c,
index=index)
def get_grid2_dP_aMix(spos_ac, wfs, q, *args, **kwargs): # XXXXXX q
nao = wfs.setups.nao
C_MM = np.identity(nao, dtype=wfs.dtype)
bfs = wfs.basis_functions
phi_MG = wfs.gd.zeros(nao, wfs.dtype)
bfs.lcao_to_grid(C_MM, phi_MG, q)
setups = wfs.setups
pt = LFC(wfs.gd, [setup.pt_j for setup in setups],
wfs.kpt_comm, dtype=wfs.dtype, forces=True)
pt.set_k_points(wfs.ibzk_qc)
pt.set_positions(spos_ac)
dP_aMix = pt.dict(len(phi_MG), derivative=True)
pt.derivative(phi_MG, dP_aMix, q=q)
return dP_aMix
def get_grid2_dP_aMix(spos_ac, wfs, q, *args, **kwargs): # XXXXXX q
nao = wfs.setups.nao
C_MM = np.identity(nao, dtype=wfs.dtype)
bfs = wfs.basis_functions
phi_MG = wfs.gd.zeros(nao, wfs.dtype)
bfs.lcao_to_grid(C_MM, phi_MG, q)
setups = wfs.setups
pt = LFC(wfs.gd, [setup.pt_j for setup in setups],
wfs.kd.comm,
dtype=wfs.dtype,
forces=True)
pt.set_k_points(wfs.ibzk_qc)
pt.set_positions(spos_ac)
dP_aMix = pt.dict(len(phi_MG), derivative=True)
pt.derivative(phi_MG, dP_aMix, q=q)
return dP_aMix
