def __init__(
self,
species,
temp,
radius=-1,
density=-1,
charge=0,
units_temp="ha",
units_radius="bohr",
units_density="g/cm3",
write_info=True,
):
# print the initial spiel
print("\n" + "Welcome to AvAtom! \n")
# input variables are checked later with getter / setter functions
self.species = species
self.units_temp = units_temp
self.temp = temp
self.charge = charge
self.units_radius = units_radius
self.units_density = units_density
# radius and density need a special check to ensure compatibility
radius_check, density_check = check_inputs.Atom().check_rad_dens_init(
self,
radius,
density,
self.units_radius,
self.units_density,
)
self.radius = radius_check
self.density = density_check
if write_info:
print(self.info)
def density(self, density):
self._density = check_inputs.Atom().check_density(
density, self.units_density)
self._radius = check_inputs.Atom().dens_to_radius(self, self._density)
config.r_s = self._radius
config.sph_vol = (4.0 * pi * self._radius**3.0) / 3.0
def units_density(self, units_density):
self._units_density = check_inputs.Atom().check_units_density(
units_density)
def radius(self, radius):
self._radius = check_inputs.Atom().check_radius(
radius, self.units_radius)
self._density = check_inputs.Atom().radius_to_dens(self, self._radius)
config.r_s = self._radius
config.sph_vol = (4.0 * pi * self._radius**3.0) / 3.0
def units_radius(self, units_radius):
self._units_radius = check_inputs.Atom().check_units_radius(
units_radius)
def charge(self, charge):
self._charge = check_inputs.Atom().check_charge(charge)
def temp(self, temp):
self._temp = check_inputs.Atom().check_temp(temp, self.units_temp)
config.temp = self._temp
config.beta = 1.0 / self._temp
def units_temp(self, units_temp):
self._units_temp = check_inputs.Atom().check_units_temp(units_temp)
def species(self, species):
self._species = check_inputs.Atom().check_species(species)