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 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
