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Added parameter kpts_to_write to SumkDFT.calc_density_correction (#170)

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Default behavior unchanged. If parameter kpts_to_write is given and if dm_type=='vasp', only the selected k points are written to the density correction GAMMA file.
Can be used for running Vasp with symmetries, where Vasp requires only the density correction from the irreducible Brillouin zone.

* For density correction in vasp, added option to select kpoints
* Made docstring of calc_density_correction clearer
This commit is contained in:
merkelm 2021-05-05 17:55:40 +02:00 committed by GitHub
parent 6fc01806d0
commit 0a71b29096
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1 changed files with 19 additions and 5 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -1977,7 +1977,7 @@ class SumkDFT(object):
return self.chemical_potential
def calc_density_correction(self, filename=None, dm_type='wien2k',spinave=False):
def calc_density_correction(self, filename=None, dm_type='wien2k', spinave=False, kpts_to_write=None):
r"""
Calculates the charge density correction and stores it into a file.
@ -1993,6 +1993,12 @@ class SumkDFT(object):
----------
filename : string
Name of the file to store the charge density correction.
dm_type : string
DFT code to write the density correction for. Options:
'vasp', 'wien2k', 'elk'
kpts_to_write : iterable of int
Indices of k points that are written to file. If None (default),
all k points are written. Only implemented for dm_type 'vasp'
Returns
-------
@ -2015,6 +2021,9 @@ class SumkDFT(object):
assert isinstance(filename, str), ("calc_density_correction: "
"filename has to be a string!")
assert kpts_to_write is None or dm_type == 'vasp', ('Selecting k-points only'
+'implemented for vasp')
ntoi = self.spin_names_to_ind[self.SO]
spn = self.spin_block_names[self.SO]
dens = {sp: 0.0 for sp in spn}
@ -2043,7 +2052,7 @@ class SumkDFT(object):
deltaN[sp] = [numpy.zeros([self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[
ik, ntoi[sp]]], numpy.complex_) for ik in range(self.n_k)]
ikarray = numpy.array(list(range(self.n_k)))
ikarray = numpy.arange(self.n_k)
for ik in mpi.slice_array(ikarray):
G_latt_iw = self.lattice_gf(
ik=ik, mu=self.chemical_potential, iw_or_w="iw")
@ -2144,15 +2153,20 @@ class SumkDFT(object):
fout.write("\n")
fout.close()
elif dm_type == 'vasp':
if kpts_to_write is None:
kpts_to_write = numpy.arange(self.n_k)
else:
assert numpy.min(kpts_to_write) >= 0 and numpy.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"%(self.n_k))
for ik in range(self.n_k):
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"%(ik + 1, ib1, ib2))
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