class AbinitPhononOutputMixin(AbinitDftpOutputMixin):
"""
Mixin providing generic fiels for phonon calculation
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: AbinitPhononOutputMixin
"""
phonon_bs = AbiFileField(abiext="PHBST.nc", abiform="b", db_field='phonon_bs_id', collection_name='phonon_bs_fs')
phonon_dos = AbiFileField(abiext="PHDOS.nc", abiform="b", db_field='phonon_dos_id', collection_name='phonon_dos_fs')
anaddb_nc = AbiFileField(abiext="anaddb.nc", abiform="b", db_field='anaddb_nc_id', collection_name='anaddb_nc_fs')
class AbinitDftpOutputMixin(object):
"""
Mixin providing generic fiels for dfpt calculation
"""
ddb = AbiFileField(abiext="DDB", abiform="t", help_text="DDB file produced by a dfpt falculation",
db_field='ddb_id', collection_name='ddb_fs')
structure = MSONField(required=True, help_text="The structure used for the calculation.")
class AbinitGSOutputMixin(GroundStateOutputMixin):
"""
Mixin providing generic fiels for abinit ground state calculation
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: AbinitGSOutputMixin
"""
gsr = AbiFileField(abiext="GSR.nc", abiform="b", help_text="Gsr file produced by the Ground state calculation",
db_field='gsr_id', collection_name='gs_gsr_fs')
class DteAbinitOutput(AbinitDftpOutputMixin, EmbeddedDocument):
"""
EmbeddedDocument containing the typical outputs for a DTE workflow.
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: DteAbinitOutput
"""
gs_gsr = AbiFileField(abiext="GSR.nc", abiform="b", help_text="Gsr file produced by the Ground state calculation",
db_field='gs_gsr_id', collection_name='phonon_gs_gsr_fs')
gs_outfile = AbiGzipFileField(abiext="abo", abiform="t", db_field='gs_outfile_id',
collection_name='phonon_gs_outfile_fs')
anaddb_nc = AbiFileField(abiext="anaddb.nc", abiform="b", db_field='anaddb_nc_id', collection_name='anaddb_nc_fs')
epsinf = ListField(ListField(FloatField()), help_text="Macroscopic dielectric tensor")
eps0 = ListField(ListField(FloatField()), help_text="Relaxed ion Macroscopic dielectric tensor")
dchide = ListField(ListField(ListField(FloatField())), help_text="Non-linear optical susceptibilities tensor")
dchidt = ListField(ListField(ListField(ListField(FloatField()))),
help_text="First-order change in the linear dielectric susceptibility")
class PhononAbinitOutput(AbinitPhononOutputMixin, EmbeddedDocument):
gs_gsr = AbiFileField(
abiext="GSR.nc",
abiform="b",
help_text="Gsr file produced by the Ground state calculation",
db_field='gs_gsr_id',
collection_name='phonon_gs_gsr_fs')
gs_outfile = AbiGzipFileField(abiext="abo",
abiform="t",
db_field='gs_outfile_id',
collection_name='phonon_gs_outfile_fs')
class PhononAbinitOutput(AbinitPhononOutputMixin, EmbeddedDocument):
"""
EmbeddedDocument containing the typical outputs for a phonon workflow.
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: PhononAbinitOutput
"""
gs_gsr = AbiFileField(abiext="GSR.nc", abiform="b", help_text="Gsr file produced by the Ground state calculation",
db_field='gs_gsr_id', collection_name='phonon_gs_gsr_fs')
gs_outfile = AbiGzipFileField(abiext="abo", abiform="t", db_field='gs_outfile_id',
collection_name='phonon_gs_outfile_fs')
class RelaxAbinitOutput(AbinitGSOutputMixin, EmbeddedDocument):
"""
EmbeddedDocument containing the typical outputs for a relaxation workflow.
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: RelaxAbinitOutput
"""
hist_files = DictField(field=AbiFileField(abiext="HIST.nc", abiform="b", collection_name='relax_hist_fs'),
help_text="Series of HIST files produced during the relaxation. Keys should provide the type"
" of relaxation (ion, ioncell) and the ordering", db_field='relax_hist_files_ids')
outfile_ioncell = AbiGzipFileField(abiext="abo", abiform="t", db_field='outfile_ioncell_id',
collection_name='relax_outfile_fs')
class RelaxAbinitOutput(AbinitGSOutputMixin, EmbeddedDocument):
hist_files = DictField(
field=AbiFileField(abiext="HIST.nc",
abiform="b",
collection_name='relax_hist_fs'),
help_text=
"Series of HIST files produced during the relaxation. Keys should provide the type"
" of relaxation (ion, ioncell) and the ordering",
db_field='relax_hist_files_ids')
outfile_ioncell = AbiGzipFileField(abiext="abo",
abiform="t",
db_field='outfile_ioncell_id',
collection_name='relax_outfile_fs')