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https://github.com/triqs/dft_tools
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[vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive
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parent
d810576024
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@ -40,6 +40,7 @@ r"""
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import logging
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import logging
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import numpy as np
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import numpy as np
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import re
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import re
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from h5 import HDFArchive
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log = logging.getLogger('plovasp.vaspio')
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log = logging.getLogger('plovasp.vaspio')
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@ -87,16 +88,13 @@ class VaspData:
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self.eigenval.ferw = None
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self.eigenval.ferw = None
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log.warning("Error reading from EIGENVAL, trying LOCPROJ...")
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log.warning("Error reading from EIGENVAL, trying LOCPROJ...")
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try:
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self.doscar.from_file(vasp_dir)
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except (IOError, StopIteration):
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if efermi_required:
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if efermi_required:
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log.warning("Error reading Efermi from DOSCAR, trying LOCPROJ...")
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try:
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try:
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self.plocar.efermi
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with HDFArchive(vasp_dir + "vasptriqs.h5", 'r') as ar:
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self.doscar.efermi = self.plocar.efermi
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self.doscar.efermi = ar['triqs/efermi']
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print(f'Fermi energy read from vasptriqs.h5: {self.doscar.efermi:.4f} eV')
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except NameError:
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except NameError:
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raise Exception("Efermi cannot be read from DOSCAR or LOCPROJ")
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raise Exception("Efermi cannot be read from vasptriqs.h5 file")
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else:
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else:
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# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
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# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
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log.warning("Error reading Efermi from DOSCAR, taking from config")
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log.warning("Error reading Efermi from DOSCAR, taking from config")
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@ -175,11 +173,6 @@ class Plocar:
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self.nspin_band = 2 if self.ncdij == 2 else 1
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self.nspin_band = 2 if self.ncdij == 2 else 1
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try:
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self.efermi = float(sline[4])
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except:
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log.warning("Error reading Efermi from LOCPROJ, trying DOSCAR...")
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plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
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plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
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proj_params = [{} for i in range(nproj)]
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proj_params = [{} for i in range(nproj)]
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@ -24,6 +24,7 @@
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General SumK class and helper functions for combining ab-initio code and triqs
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General SumK class and helper functions for combining ab-initio code and triqs
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"""
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"""
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import os
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from types import *
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from types import *
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import numpy as np
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import numpy as np
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import triqs.utility.dichotomy as dichotomy
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import triqs.utility.dichotomy as dichotomy
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@ -2332,6 +2333,14 @@ class SumkDFT(object):
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f.write(" %.14f %.14f"%(valre, valim))
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f.write(" %.14f %.14f"%(valre, valim))
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f.write("\n")
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f.write("\n")
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if os.path.isfile('vasptriqs.h5'):
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with HDFArchive('vasptriqs.h5', 'a') as vasp_h5:
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if 'triqs' not in vasp_h5:
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vasp_h5.create_group('triqs')
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vasp_h5['triqs']['band_window'] = band_window
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vasp_h5['triqs']['deltaN'] = deltaN
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elif dm_type == 'elk':
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elif dm_type == 'elk':
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# output each k-point density matrix for Elk
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# output each k-point density matrix for Elk
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if mpi.is_master_node():
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if mpi.is_master_node():
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