inq::systems

inq::systems::cell

class cell

Public Static Functions

static inline auto cubic(quantity<magnitude::length> lat_par)

Create a cubic cell.

Electrons are represented by the class systems::electrons.

options for options::electrons{}
Category	Value	Description
System charge	.extra_electrons(N)	Adds N electrons to the system, on top of the ones included from the atoms. The value can be a decimal number and can be negative (to remove electrons). The default value is 0.0.
Number of states	.extra_states(N)	Adds N extra states to the calculation, on top of the ones required for the electrons present. N must be an integer. The default is 0.
Temperature	.temperature(T)	Sets the temperature of the electrons to T. It must units of energy and must be positive. The default is 0.0_Ha. In inq Kelvin is a unit of energy, so for example you can use 1000.0_K or 1.0_eV.
Spin polarization	.spin_unpolarized()	This function specifies that the electrons do not have spin polarization. This is the default.
	.spin_polarized()	(Experimental) Specifies collinear spin polarization.
	.spin_non_collinear()	(Not implemented) Non collinear spin polarization.
Discretization	.cutoff(E)	Sets the energy cutoff for the Fourier space grid to E. It must be given in units of energy. There is no default, this value xor .spacing must be given.
	.spacing(h)	Set the spacing to h. It must be given in units of length. There is no default, this value xor .cutoff must be set. Note that the spacing will be changed to make it commensurable with the cell size in each dimension.
Double grid	.double_grid()	(Experimental) Uses the Double Grid method for the discretization of the pseudopotentials. This increases the convergence with the cutoff/spacing.