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[vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive

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This commit is contained in:
Alexander Hampel 2024-04-19 12:02:08 -04:00 committed by the-hampel
parent d810576024
commit f57080a6af
2 changed files with 27 additions and 25 deletions
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43
python/triqs_dft_tools/converters/plovasp/vaspio.py
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@ -40,6 +40,7 @@ r"""
import logging import logging
import numpy as np import numpy as np
import re import re
from h5 import HDFArchive
log = logging.getLogger('plovasp.vaspio') log = logging.getLogger('plovasp.vaspio')
@ -87,20 +88,17 @@ class VaspData:
self.eigenval.ferw = None self.eigenval.ferw = None
log.warning("Error reading from EIGENVAL, trying LOCPROJ...") log.warning("Error reading from EIGENVAL, trying LOCPROJ...")
try: if efermi_required:
self.doscar.from_file(vasp_dir) try:
except (IOError, StopIteration): with HDFArchive(vasp_dir + "vasptriqs.h5", 'r') as ar:
if efermi_required: self.doscar.efermi = ar['triqs/efermi']
log.warning("Error reading Efermi from DOSCAR, trying LOCPROJ...") print(f'Fermi energy read from vasptriqs.h5: {self.doscar.efermi:.4f} eV')
try: except NameError:
self.plocar.efermi raise Exception("Efermi cannot be read from vasptriqs.h5 file")
self.doscar.efermi = self.plocar.efermi else:
except NameError:
raise Exception("Efermi cannot be read from DOSCAR or LOCPROJ")
else:
# TODO: This a hack. Find out a way to determine ncdij without DOSCAR # TODO: This a hack. Find out a way to determine ncdij without DOSCAR
log.warning("Error reading Efermi from DOSCAR, taking from config") log.warning("Error reading Efermi from DOSCAR, taking from config")
self.doscar.ncdij = self.plocar.nspin self.doscar.ncdij = self.plocar.nspin
################################################################################ ################################################################################
################################################################################ ################################################################################
@ -168,24 +166,19 @@ class Plocar:
line = line.split("#")[0] line = line.split("#")[0]
sline = line.split() sline = line.split()
self.ncdij, nk, self.nband, nproj = list(map(int, sline[0:4])) self.ncdij, nk, self.nband, nproj = list(map(int, sline[0:4]))
# VASP.6. # VASP.6.
self.nspin = self.ncdij if self.ncdij < 4 else 1 self.nspin = self.ncdij if self.ncdij < 4 else 1
log.debug("ISPIN is {}".format(self.nspin)) log.debug("ISPIN is {}".format(self.nspin))
self.nspin_band = 2 if self.ncdij == 2 else 1
try: self.nspin_band = 2 if self.ncdij == 2 else 1
self.efermi = float(sline[4])
except:
log.warning("Error reading Efermi from LOCPROJ, trying DOSCAR...")
plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex) plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
proj_params = [{} for i in range(nproj)] proj_params = [{} for i in range(nproj)]
iproj_site = 0 iproj_site = 0
is_first_read = True is_first_read = True
# VASP.6. # VASP.6.
if self.ncdij == 4: if self.ncdij == 4:
self.nc_flag = 1 self.nc_flag = 1
@ -218,9 +211,9 @@ class Plocar:
proj_params[ip]['m'] = m proj_params[ip]['m'] = m
ip +=1 ip +=1
line = f.readline().strip() line = f.readline().strip()
assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ" assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ"
self.eigs = np.zeros((nk, self.nband, self.nspin_band)) self.eigs = np.zeros((nk, self.nband, self.nspin_band))
@ -243,7 +236,7 @@ class Plocar:
line = f.readline() line = f.readline()
sline = line.split() sline = line.split()
ctmp = complex(float(sline[1]), float(sline[2])) ctmp = complex(float(sline[1]), float(sline[2]))
plo[ip, ispin, ik, ib] = ctmp plo[ip, ispin, ik, ib] = ctmp
print("Read parameters: LOCPROJ") print("Read parameters: LOCPROJ")
for il, par in enumerate(proj_params): for il, par in enumerate(proj_params):
@ -580,7 +573,7 @@ class Doscar:
# First line: NION, NION, JOBPAR, NCDIJ # First line: NION, NION, JOBPAR, NCDIJ
sline = next(f).split() sline = next(f).split()
# Skip next 4 lines # Skip next 4 lines
for _ in range(4): for _ in range(4):
sline = next(f) sline = next(f)

9
python/triqs_dft_tools/sumk_dft.py
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@ -24,6 +24,7 @@
General SumK class and helper functions for combining ab-initio code and triqs General SumK class and helper functions for combining ab-initio code and triqs
""" """
import os
from types import * from types import *
import numpy as np import numpy as np
import triqs.utility.dichotomy as dichotomy import triqs.utility.dichotomy as dichotomy
@ -2332,6 +2333,14 @@ class SumkDFT(object):
f.write(" %.14f %.14f"%(valre, valim)) f.write(" %.14f %.14f"%(valre, valim))
f.write("\n") f.write("\n")
if os.path.isfile('vasptriqs.h5'):
with HDFArchive('vasptriqs.h5', 'a') as vasp_h5:
if 'triqs' not in vasp_h5:
vasp_h5.create_group('triqs')
vasp_h5['triqs']['band_window'] = band_window
vasp_h5['triqs']['deltaN'] = deltaN
elif dm_type == 'elk': elif dm_type == 'elk':
# output each k-point density matrix for Elk # output each k-point density matrix for Elk
if mpi.is_master_node(): if mpi.is_master_node():