def dscf_collapse_orbitals(paw, nbands_max='occupied', f_tol=1e-4,
verify_density=True, nt_tol=1e-5, D_tol=1e-3):
bd = paw.wfs.bd
gd = paw.wfs.gd
kd = KPointDescriptor(paw.wfs.nspins, paw.wfs.nibzkpts, \
paw.wfs.kpt_comm, paw.wfs.gamma, paw.wfs.dtype)
assert paw.wfs.bd.comm.size == 1, 'Band parallelization not implemented.'
f_skn = np.empty((kd.nspins, kd.nibzkpts, bd.nbands), dtype=float)
for s, f_kn in enumerate(f_skn):
for k, f_n in enumerate(f_kn):
kpt_rank, myu = kd.get_rank_and_index(s, k)
if kd.comm.rank == kpt_rank:
f_n[:] = paw.wfs.kpt_u[myu].f_n
kd.comm.broadcast(f_n, kpt_rank)
# Find smallest band index, from which all bands have negligeble occupations
n0 = np.argmax(f_skn<f_tol, axis=-1).max()
assert np.all(f_skn[...,n0:]<f_tol) # XXX use f_skn[...,n0:].sum()<f_tol
# Read the number of Delta-SCF orbitals
norbitals = paw.occupations.norbitals
if debug: mpi_debug('n0=%d, norbitals=%d, bd:%d, gd:%d, kd:%d' % (n0,norbitals,bd.comm.size,gd.comm.size,kd.comm.size))
if nbands_max < 0:
nbands_max = n0 + norbitals - nbands_max
elif nbands_max == 'occupied':
nbands_max = n0 + norbitals
assert nbands_max >= n0 + norbitals, 'Too few bands to include occupations.'
ncut = nbands_max-norbitals
if debug: mpi_debug('nbands_max=%d' % nbands_max)
paw.wfs.initialize_wave_functions_from_restart_file() # hurts memmory
for kpt in paw.wfs.kpt_u:
mol = kpt.P_ani.keys() # XXX stupid
(f_o, eps_o, wf_oG, P_aoi,) = dscf_reconstruct_orbitals_k_point(paw, norbitals, mol, kpt)
assert abs(f_o-1) < 1e-9, 'Orbitals must be properly normalized.'
f_o = kpt.ne_o # actual ocupatiion numbers
# Crop band-data and inject data for Delta-SCF orbitals
kpt.f_n = np.hstack((kpt.f_n[:n0], f_o, kpt.f_n[n0:ncut]))
kpt.eps_n = np.hstack((kpt.eps_n[:n0], eps_o, kpt.eps_n[n0:ncut]))
for a, P_ni in kpt.P_ani.items():
kpt.P_ani[a] = np.vstack((P_ni[:n0], P_aoi[a], P_ni[n0:ncut]))
old_psit_nG = kpt.psit_nG
kpt.psit_nG = gd.empty(nbands_max, dtype=kd.dtype)
if isinstance(old_psit_nG, TarFileReference):
assert old_psit_nG.shape[-3:] == wf_oG.shape[-3:], 'Shape mismatch!'
# Read band-by-band to save memory as full psit_nG may be large
for n,psit_G in enumerate(kpt.psit_nG):
if n < n0:
full_psit_G = old_psit_nG[n]
elif n in range(n0,n0+norbitals):
full_psit_G = wf_oG[n-n0]
else:
full_psit_G = old_psit_nG[n-norbitals]
gd.distribute(full_psit_G, psit_G)
else:
kpt.psit_nG[:n0] = old_psit_nG[:n0]
kpt.psit_nG[n0:n0+norbitals] = wf_oG
kpt.psit_nG[n0+norbitals:] = old_psit_nG[n0:ncut]
del kpt.ne_o, kpt.c_on, old_psit_nG
del paw.occupations.norbitals
# Change various parameters related to new number of bands
paw.wfs.mynbands = bd.mynbands = nbands_max
paw.wfs.nbands = bd.nbands = nbands_max
if paw.wfs.eigensolver:
paw.wfs.eigensolver.initialized = False
# Crop convergence criteria nbands_converge to new number of bands
par = paw.input_parameters
if 'convergence' in par:
cc = par['convergence']
if 'bands' in cc:
cc['bands'] = min(nbands_max, cc['bands'])
# Replace occupations class with a fixed variant (gets the magmom right)
paw.occupations = FermiDiracFixed(paw.occupations.ne, kd.nspins,
paw.occupations.width,
paw.occupations.fermilevel)
paw.occupations.set_communicator(kd.comm, bd.comm)
paw.occupations.find_fermi_level(paw.wfs.kpt_u) # just regenerates magmoms
# For good measure, self-consistency information should be destroyed
paw.scf.reset()
if verify_density:
paw.initialize_positions()
# Re-calculate pseudo density and watch for changes
old_nt_sG = paw.density.nt_sG.copy()
paw.density.calculate_pseudo_density(paw.wfs)
if debug: mpi_debug('delta-density: %g' % np.abs(old_nt_sG-paw.density.nt_sG).max())
assert np.all(np.abs(paw.density.nt_sG-old_nt_sG)<nt_tol), 'Density changed!'
# Re-calculate atomic density matrices and watch for changes
old_D_asp = {}
for a,D_sp in paw.density.D_asp.items():
old_D_asp[a] = D_sp.copy()
paw.wfs.calculate_atomic_density_matrices(paw.density.D_asp)
if debug: mpi_debug('delta-D_asp: %g' % max([np.abs(D_sp-old_D_asp[a]).max() for a,D_sp in paw.density.D_asp.items()]))
for a,D_sp in paw.density.D_asp.items():
assert np.all(np.abs(D_sp-old_D_asp[a])< D_tol), 'Atom %d changed!' % a
def dscf_collapse_orbitals(paw,
nbands_max='occupied',
f_tol=1e-4,
verify_density=True,
nt_tol=1e-5,
D_tol=1e-3):
bd = paw.wfs.bd
gd = paw.wfs.gd
kd = KPointDescriptor(paw.wfs.nspins, paw.wfs.nibzkpts, \
paw.wfs.kpt_comm, paw.wfs.gamma, paw.wfs.dtype)
assert paw.wfs.bd.comm.size == 1, 'Band parallelization not implemented.'
f_skn = np.empty((kd.nspins, kd.nibzkpts, bd.nbands), dtype=float)
for s, f_kn in enumerate(f_skn):
for k, f_n in enumerate(f_kn):
kpt_rank, myu = kd.get_rank_and_index(s, k)
if kd.comm.rank == kpt_rank:
f_n[:] = paw.wfs.kpt_u[myu].f_n
kd.comm.broadcast(f_n, kpt_rank)
# Find smallest band index, from which all bands have negligeble occupations
n0 = np.argmax(f_skn < f_tol, axis=-1).max()
assert np.all(
f_skn[..., n0:] < f_tol) # XXX use f_skn[...,n0:].sum()<f_tol
# Read the number of Delta-SCF orbitals
norbitals = paw.occupations.norbitals
if debug:
mpi_debug('n0=%d, norbitals=%d, bd:%d, gd:%d, kd:%d' %
(n0, norbitals, bd.comm.size, gd.comm.size, kd.comm.size))
if nbands_max < 0:
nbands_max = n0 + norbitals - nbands_max
elif nbands_max == 'occupied':
nbands_max = n0 + norbitals
assert nbands_max >= n0 + norbitals, 'Too few bands to include occupations.'
ncut = nbands_max - norbitals
if debug: mpi_debug('nbands_max=%d' % nbands_max)
paw.wfs.initialize_wave_functions_from_restart_file() # hurts memmory
for kpt in paw.wfs.kpt_u:
mol = kpt.P_ani.keys() # XXX stupid
(
f_o,
eps_o,
wf_oG,
P_aoi,
) = dscf_reconstruct_orbitals_k_point(paw, norbitals, mol, kpt)
assert abs(f_o - 1) < 1e-9, 'Orbitals must be properly normalized.'
f_o = kpt.ne_o # actual ocupatiion numbers
# Crop band-data and inject data for Delta-SCF orbitals
kpt.f_n = np.hstack((kpt.f_n[:n0], f_o, kpt.f_n[n0:ncut]))
kpt.eps_n = np.hstack((kpt.eps_n[:n0], eps_o, kpt.eps_n[n0:ncut]))
for a, P_ni in kpt.P_ani.items():
kpt.P_ani[a] = np.vstack((P_ni[:n0], P_aoi[a], P_ni[n0:ncut]))
old_psit_nG = kpt.psit_nG
kpt.psit_nG = gd.empty(nbands_max, dtype=kd.dtype)
if isinstance(old_psit_nG, TarFileReference):
assert old_psit_nG.shape[-3:] == wf_oG.shape[
-3:], 'Shape mismatch!'
# Read band-by-band to save memory as full psit_nG may be large
for n, psit_G in enumerate(kpt.psit_nG):
if n < n0:
full_psit_G = old_psit_nG[n]
elif n in range(n0, n0 + norbitals):
full_psit_G = wf_oG[n - n0]
else:
full_psit_G = old_psit_nG[n - norbitals]
gd.distribute(full_psit_G, psit_G)
else:
kpt.psit_nG[:n0] = old_psit_nG[:n0]
kpt.psit_nG[n0:n0 + norbitals] = wf_oG
kpt.psit_nG[n0 + norbitals:] = old_psit_nG[n0:ncut]
del kpt.ne_o, kpt.c_on, old_psit_nG
del paw.occupations.norbitals
# Change various parameters related to new number of bands
paw.wfs.mynbands = bd.mynbands = nbands_max
paw.wfs.nbands = bd.nbands = nbands_max
if paw.wfs.eigensolver:
paw.wfs.eigensolver.initialized = False
# Crop convergence criteria nbands_converge to new number of bands
par = paw.input_parameters
if 'convergence' in par:
cc = par['convergence']
if 'bands' in cc:
cc['bands'] = min(nbands_max, cc['bands'])
# Replace occupations class with a fixed variant (gets the magmom right)
paw.occupations = FermiDiracFixed(paw.occupations.ne, kd.nspins,
paw.occupations.width,
paw.occupations.fermilevel)
paw.occupations.set_communicator(kd.comm, bd.comm)
paw.occupations.find_fermi_level(paw.wfs.kpt_u) # just regenerates magmoms
# For good measure, self-consistency information should be destroyed
paw.scf.reset()
if verify_density:
paw.initialize_positions()
# Re-calculate pseudo density and watch for changes
old_nt_sG = paw.density.nt_sG.copy()
paw.density.calculate_pseudo_density(paw.wfs)
if debug:
mpi_debug('delta-density: %g' %
np.abs(old_nt_sG - paw.density.nt_sG).max())
assert np.all(
np.abs(paw.density.nt_sG - old_nt_sG) < nt_tol), 'Density changed!'
# Re-calculate atomic density matrices and watch for changes
old_D_asp = {}
for a, D_sp in paw.density.D_asp.items():
old_D_asp[a] = D_sp.copy()
paw.wfs.calculate_atomic_density_matrices(paw.density.D_asp)
if debug:
mpi_debug('delta-D_asp: %g' % max([
np.abs(D_sp - old_D_asp[a]).max()
for a, D_sp in paw.density.D_asp.items()
]))
for a, D_sp in paw.density.D_asp.items():
assert np.all(
np.abs(D_sp - old_D_asp[a]) < D_tol), 'Atom %d changed!' % a
