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Add ABINIT option to the sumk class.

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This commit is contained in:
Olivier Gingras 2024-10-22 17:57:15 -04:00
parent 51e0586e38
commit 917b269fef
1 changed files with 33 additions and 11 deletions
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44
python/triqs_dft_tools/sumk_dft.py
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@ -222,7 +222,7 @@ class SumkDFT(object):
Returns Returns
------- -------
subgroup_present : boolean subgroup_present : boolean
Is the subgrp is present in hdf5 file? Is the subgrp present in hdf5 file?
values_not_read : list of strings values_not_read : list of strings
List of things that could not be read List of things that could not be read
@ -759,7 +759,7 @@ class SumkDFT(object):
if with_Sigma and hasattr(self, "Sigma_imp"): if with_Sigma and hasattr(self, "Sigma_imp"):
mesh = self.Sigma_imp[0].mesh mesh = self.Sigma_imp[0].mesh
if mesh != self.mesh: if mesh != self.mesh:
warn('self.mesh and self.Sigma_imp[0].mesh are differen! Using mesh from Sigma') warn('self.mesh and self.Sigma_imp[0].mesh are different! Using mesh from Sigma')
elif with_Sigma and not hasattr(self, "Sigma_imp"): elif with_Sigma and not hasattr(self, "Sigma_imp"):
mpi.report('Warning: No Sigma set but parameter with_Sigma=True, calculating Gloc without Sigma.') mpi.report('Warning: No Sigma set but parameter with_Sigma=True, calculating Gloc without Sigma.')
with_Sigma = False with_Sigma = False
@ -767,7 +767,7 @@ class SumkDFT(object):
else: else:
mesh = self.mesh mesh = self.mesh
# create G_loc to be returned in sumk space for all correlated shells. Trafo to solver block structure done later # create G_loc to be returned in sumk space for all correlated shells. Transform to solver block structure done later
G_loc = [self.block_structure.create_gf(ish=ish, mesh=mesh, space='sumk') for ish in range(self.n_corr_shells)] G_loc = [self.block_structure.create_gf(ish=ish, mesh=mesh, space='sumk') for ish in range(self.n_corr_shells)]
ikarray = np.array(list(range(self.n_k))) ikarray = np.array(list(range(self.n_k)))
@ -2136,7 +2136,7 @@ class SumkDFT(object):
Name of the file to store the charge density correction. Name of the file to store the charge density correction.
dm_type : string dm_type : string
DFT code to write the density correction for. Options: DFT code to write the density correction for. Options:
'vasp', 'wien2k', 'elk' or 'qe'. Needs to be set for 'qe' 'vasp', 'wien2k', 'elk', 'qe' or 'abinit'. Needs to be set for 'qe' or 'abinit'
spinave : logical spinave : logical
Elk specific and for magnetic calculations in DMFT only. Elk specific and for magnetic calculations in DMFT only.
It averages the spin to keep the DFT part non-magnetic. It averages the spin to keep the DFT part non-magnetic.
@ -2162,7 +2162,7 @@ class SumkDFT(object):
if dm_type is None: if dm_type is None:
dm_type = self.dft_code dm_type = self.dft_code
assert dm_type in ('vasp', 'wien2k','elk', 'qe'), "'dm_type' must be either 'vasp', 'wienk', 'elk' or 'qe'" assert dm_type in ('vasp', 'wien2k','elk', 'qe', 'abinit'), "'dm_type' must be either 'vasp', 'wienk', 'elk', 'qe' or 'abinit'"
#default file names #default file names
if filename is None: if filename is None:
if dm_type == 'wien2k': if dm_type == 'wien2k':
@ -2173,6 +2173,8 @@ class SumkDFT(object):
filename = 'DMATDMFT.OUT' filename = 'DMATDMFT.OUT'
elif dm_type == 'qe': elif dm_type == 'qe':
filename = self.hdf_file filename = self.hdf_file
elif dm_type == 'abinit':
filename = "abiout.delta_N"
assert isinstance(filename, str), ("calc_density_correction: " assert isinstance(filename, str), ("calc_density_correction: "
@ -2187,7 +2189,7 @@ class SumkDFT(object):
band_en_correction = 0.0 band_en_correction = 0.0
# Fetch Fermi weights and energy window band indices # Fetch Fermi weights and energy window band indices
if dm_type in ['vasp','qe']: if dm_type in ['vasp','qe', 'abinit']:
fermi_weights = 0 fermi_weights = 0
band_window = 0 band_window = 0
if mpi.is_master_node(): if mpi.is_master_node():
@ -2202,7 +2204,6 @@ class SumkDFT(object):
for sp in spn: for sp in spn:
dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(complex) for ik in range(self.n_k)] dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(complex) for ik in range(self.n_k)]
# Set up deltaN: # Set up deltaN:
deltaN = {} deltaN = {}
for sp in spn: for sp in spn:
@ -2229,7 +2230,7 @@ class SumkDFT(object):
dens[bname] += self.bz_weights[ik] * G_latt[bname].total_density() dens[bname] += self.bz_weights[ik] * G_latt[bname].total_density()
else: else:
dens[bname] += self.bz_weights[ik] * G_latt[bname].total_density(beta) dens[bname] += self.bz_weights[ik] * G_latt[bname].total_density(beta)
if dm_type in ['vasp','qe']: if dm_type in ['vasp', 'qe', 'abinit']:
# In 'vasp'-mode subtract the DFT density matrix # In 'vasp'-mode subtract the DFT density matrix
nb = self.n_orbitals[ik, ntoi[bname]] nb = self.n_orbitals[ik, ntoi[bname]]
diag_inds = np.diag_indices(nb) diag_inds = np.diag_indices(nb)
@ -2386,8 +2387,8 @@ class SumkDFT(object):
ib2 = band_window[0][ik, 1] ib2 = band_window[0][ik, 1]
for inu in range(self.n_orbitals[ik, 0]): for inu in range(self.n_orbitals[ik, 0]):
for imu in range(self.n_orbitals[ik, 0]): for imu in range(self.n_orbitals[ik, 0]):
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0 valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real)
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0 valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag)
# write into delta_N # write into delta_N
delta_N[ik, inu, imu] = valre + 1j*valim delta_N[ik, inu, imu] = valre + 1j*valim
if mpi.is_master_node(): if mpi.is_master_node():
@ -2398,13 +2399,34 @@ class SumkDFT(object):
for it in things_to_save: for it in things_to_save:
ar[subgrp][it] = locals()[it] ar[subgrp][it] = locals()[it]
elif dm_type == 'abinit':
if kpts_to_write is None:
kpts_to_write = np.arange(self.n_k)
else:
assert np.min(kpts_to_write) >= 0 and np.max(kpts_to_write) < self.n_k
assert self.SP == 0, "Spin-polarized density matrix is not implemented"
if mpi.is_master_node():
with open(filename, 'w') as f:
f.write(" %i -1 ! Number of k-points, default number of bands\n"%len(kpts_to_write))
for index, ik in enumerate(kpts_to_write):
ib1 = band_window[0][ik, 0]
ib2 = band_window[0][ik, 1]
f.write(" %i %i %i\n"%(index + 1, ib1, ib2))
for inu in range(self.n_orbitals[ik, 0]):
for imu in range(self.n_orbitals[ik, 0]):
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0
f.write(" %.14f %.14f"%(valre, valim))
f.write("\n")
else: else:
raise NotImplementedError("Unknown density matrix type: '%s'"%(dm_type)) raise NotImplementedError("Unknown density matrix type: '%s'"%(dm_type))
res = deltaN, dens res = deltaN, dens
if dm_type in ['vasp', 'qe']: if dm_type in ['vasp', 'qe', 'abinit']:
res += (band_en_correction,) res += (band_en_correction,)
return res return res