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update new vasp h5 interface to new structure

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This commit is contained in:
the-hampel 2024-10-23 15:18:27 +02:00
parent 692bc85c9e
commit 44d791d90d
2 changed files with 24 additions and 25 deletions
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36
python/triqs_dft_tools/converters/plovasp/vaspio.py
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@ -74,11 +74,11 @@ class VaspData:
def __init__(self, vasp_dir, read_all=True, efermi_required=True): def __init__(self, vasp_dir, read_all=True, efermi_required=True):
self.vasp_dir = vasp_dir self.vasp_dir = vasp_dir
# NEW vasptriqs.h5 # read from vaspout.h5 if possible
vasptriqs = os.path.isfile(os.path.join(vasp_dir, 'vasptriqs.h5')) vasph5 = os.path.isfile(os.path.join(vasp_dir, 'vaspout.h5'))
if vasptriqs: if vasph5:
log.warning("Reading from vasptriqs.h5") log.warning("Reading from vaspout.h5")
h5path = os.path.join(vasp_dir, 'vasptriqs.h5') h5path = os.path.join(vasp_dir, 'vaspout.h5')
self.plocar = h5Plocar(h5path) self.plocar = h5Plocar(h5path)
self.poscar = h5Poscar(h5path) self.poscar = h5Poscar(h5path)
self.kpoints = h5Kpoints(h5path) self.kpoints = h5Kpoints(h5path)
@ -669,7 +669,7 @@ class h5Poscar:
# self.q_cart = None # self.q_cart = None
with HDFArchive(h5path, 'a') as archive: with HDFArchive(h5path, 'a') as archive:
struct = archive['triqs']['structure'] struct = archive['results/positions']
ascale = struct['scale'] ascale = struct['scale']
self.a_brav = struct['lattice_vectors'] self.a_brav = struct['lattice_vectors']
self.nions = struct['number_ion_types'] self.nions = struct['number_ion_types']
@ -715,8 +715,8 @@ class h5Kpoints:
# h5path = './vasptriqs.h5' # h5path = './vasptriqs.h5'
with HDFArchive(h5path, 'a') as archive: with HDFArchive(h5path, 'a') as archive:
kpoints = archive['triqs']['kpoints'] kpoints = archive['results/electron_eigenvalues']
self.nktot = kpoints['num_kpoints'] self.nktot = kpoints['kpoints']
self.kpts = kpoints['kpoint_coords'] self.kpts = kpoints['kpoint_coords']
self.kwghts = kpoints['kpoints_symmetry_weight'] self.kwghts = kpoints['kpoints_symmetry_weight']
try: try:
@ -736,8 +736,8 @@ class h5Eigenval:
def __init__(self, h5path): def __init__(self, h5path):
with HDFArchive(h5path, 'a') as archive: with HDFArchive(h5path, 'a') as archive:
self.eigs = archive['triqs']['eigenvalues'] self.eigs = archive['results/electron_eigenvalues']['eigenvalues']
self.ferw = archive['triqs']['fermi_weights'] self.ferw = archive['results/electron_eigenvalues']['fermiweights']
# TODO Change the format in VASP to have [kpoints, bands, spin] # TODO Change the format in VASP to have [kpoints, bands, spin]
self.eigs = np.transpose(self.eigs, (1, 2, 0)) self.eigs = np.transpose(self.eigs, (1, 2, 0))
self.ferw = np.transpose(self.ferw, (1, 2, 0)) self.ferw = np.transpose(self.ferw, (1, 2, 0))
@ -747,15 +747,15 @@ class h5Doscar:
def __init__(self, h5path): def __init__(self, h5path):
with HDFArchive(h5path, 'a') as archive: with HDFArchive(h5path, 'a') as archive:
self.efermi = archive['triqs']['efermi'] self.efermi = archive['results/electron_dos']['efermi']
class h5Plocar(): class h5Plocar():
def __init__(self, h5path): def __init__(self, h5path):
with HDFArchive(h5path, 'a') as archive: with HDFArchive(h5path, 'a') as archive:
plo = np.array(archive['triqs']['plo']) plo = np.array(archive['results/locproj']['data'])
self.nc_flag = int(archive['triqs']['noncoll']) self.nc_flag = int(archive['results/locproj/parameters']['lnoncollinear'])
self.nproj = plo.shape[0] self.nproj = plo.shape[0]
self.ncdij = plo.shape[1] self.ncdij = plo.shape[1]
@ -791,13 +791,13 @@ class h5Plocar():
self.proj_params = [{} for i in range(self.nproj)] self.proj_params = [{} for i in range(self.nproj)]
with HDFArchive(h5path, 'a') as archive: with HDFArchive(h5path, 'a') as archive:
for it in range(self.nproj): for it in range(self.nproj):
projectors = archive['triqs']['plo_parameters'][str(it + 1)] projectors = archive['results/locproj']['parameters']
self.proj_params[it]['label'] = projectors['ang_type'] self.proj_params[it]['label'] = projectors['ang_type'][it]
self.proj_params[it]['isite'] = projectors['site'] self.proj_params[it]['isite'] = projectors['site'][it]
self.proj_params[it]['coord'] = projectors['coordinates'] self.proj_params[it]['coord'] = projectors['coordinates'][it]
for it in range(self.nproj): for it in range(self.nproj):
lm = orb_labels.index(self.proj_params[it]['label']) lm = orb_labels.index(self.proj_params[it]['label'].strip())
l, m = lm_to_l_m(lm) l, m = lm_to_l_m(lm)
self.proj_params[it]['l'] = l self.proj_params[it]['l'] = l
if self.nc_flag == True: if self.nc_flag == True:

13
python/triqs_dft_tools/sumk_dft.py
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@ -2204,7 +2204,8 @@ class SumkDFT(object):
if dm_type == 'wien2k': if dm_type == 'wien2k':
filename = 'dens_mat.dat' filename = 'dens_mat.dat'
elif dm_type == 'vasp': elif dm_type == 'vasp':
filename = 'GAMMA' # use new h5 interface to vasp by default, if not wanted specify dm_type='vasp' + filename='GAMMA'
filename = 'vaspgamma.h5'
elif dm_type == 'elk': elif dm_type == 'elk':
filename = 'DMATDMFT.OUT' filename = 'DMATDMFT.OUT'
elif dm_type == 'qe': elif dm_type == 'qe':
@ -2353,12 +2354,10 @@ class SumkDFT(object):
assert self.SP == 0, "Spin-polarized density matrix is not implemented" assert self.SP == 0, "Spin-polarized density matrix is not implemented"
if mpi.is_master_node(): if mpi.is_master_node():
if os.path.isfile('vasptriqs.h5'): if filename == 'vaspgamma.h5':
with HDFArchive('vasptriqs.h5', 'a') as vasp_h5: with HDFArchive('vaspgamma.h5', 'w') as vasp_h5:
if 'triqs' not in vasp_h5: vasp_h5['band_window'] = band_window
vasp_h5.create_group('triqs') vasp_h5['deltaN'] = deltaN
vasp_h5['triqs']['band_window'] = band_window
vasp_h5['triqs']['deltaN'] = deltaN
else: else:
with open(filename, 'w') as f: with open(filename, 'w') as f:
f.write(" %i -1 ! Number of k-points, default number of bands\n" % len(kpts_to_write)) f.write(" %i -1 ! Number of k-points, default number of bands\n" % len(kpts_to_write))