# -*- coding: utf-8 -*-
"""This module defines the ``Solver`` class."""
from nanotools.base import Base
from nanotools.basis import Basis
from nanotools.cmd import Cmd
from nanotools.eig import Eig
from nanotools.mix import Mix
from nanotools.mpidist import Mpidist
from nanotools.restart import Restart
from nanotools.utils import dict_converter
import attr
[docs]
@attr.s
class Solver(Base):
"""``Solver`` class.
Attributes:
basis:
Basis related parameters.
eig:
Eigensolver related parameters.
mix:
Mixer related parameters.
mpidist:
Mpi related parameters.
restart:
Restart related parameters.
"""
basis: Basis = attr.ib(
factory=Basis,
converter=lambda d: dict_converter(d, Basis),
validator=attr.validators.instance_of(Basis),
)
cmd: Cmd = attr.ib(
factory=Cmd,
converter=lambda d: dict_converter(d, Cmd),
validator=attr.validators.instance_of(Cmd),
)
eig: Eig = attr.ib(
factory=Eig,
converter=lambda d: dict_converter(d, Eig),
validator=attr.validators.instance_of(Eig),
)
mpidist: Mpidist = attr.ib(
factory=Mpidist,
converter=lambda d: dict_converter(d, Mpidist),
validator=attr.validators.instance_of(Mpidist),
)
mix: Mix = attr.ib(
factory=Mix,
converter=lambda d: dict_converter(d, Mix),
validator=attr.validators.instance_of(Mix),
)
restart: Restart = attr.ib(
factory=Restart,
converter=lambda d: dict_converter(d, Restart),
validator=attr.validators.instance_of(Restart),
)
cache_self_energy = attr.ib(default=True)
[docs]
def set_mpi_command(self, cmd):
"""Sets the MPI launcher command for parallel execution.
Args:
cmd (str):
MPI launcher command, for instance "mpiexec -n 16".
"""
self.cmd.mpi = cmd
[docs]
def set_stdout(self, stdout):
"""Sets the standard output.
Args:
stdout (str):
The output of Fortran binaries will be redirected to the file ``stdout``.
"""
self.cmd.stdout = stdout