Source code for gpaw.xc.functional

import numpy as np


[docs]class XCFunctional(object): orbital_dependent = False def __init__(self, name, type): self.name = name self.gd = None self.ekin = 0.0 self.type = type
[docs] def todict(self): """Get dictionary representation of XC functional. This representation works for libxc kernels; other classes should likely override this function and should probably not rely on this implementation.""" return {'type': self.kernel.type, 'kernel': self.kernel.name}
[docs] def tostring(self): """Get string representation of XC functional. This will give the name for libxc functionals but other data for hybrids.""" return self.name
def get_setup_name(self): return self.name def initialize(self, density, hamiltonian, wfs): pass def set_grid_descriptor(self, gd): self.gd = gd
[docs] def calculate(self, gd, n_sg, v_sg=None, e_g=None): """Calculate energy and potential. gd: GridDescriptor Descriptor for 3-d grid. n_sg: rank-4 ndarray Spin densities. v_sg: rank-4 ndarray Array for potential. The XC potential is added to the values already there. e_g: rank-3 ndarray Energy density. Values must be written directly, not added. The total XC energy is returned.""" if gd is not self.gd: self.set_grid_descriptor(gd) if e_g is None: e_g = gd.empty() if v_sg is None: v_sg = np.zeros_like(n_sg) self.calculate_impl(gd, n_sg, v_sg, e_g) return gd.integrate(e_g)
def calculate_impl(self, gd, n_sg, v_sg, e_g): raise NotImplementedError def calculate_paw_correction(self, setup, D_sp, dEdD_sp=None, a=None): raise NotImplementedError def set_positions(self, spos_ac, atom_partition=None): pass
[docs] def get_description(self): """Get long description of functional as a string, or None.""" return None
[docs] def summary(self, fd): """Write summary of last calculation to file.""" pass
def write(self, writer, natoms=None): pass def read(self, reader): pass def estimate_memory(self, mem): pass # Orbital dependent stuff: def apply_orbital_dependent_hamiltonian(self, kpt, psit_nG, Htpsit_nG, dH_asp=None): pass def correct_hamiltonian_matrix(self, kpt, H_nn): # In what sense? Some documentation here maybe? pass def add_correction(self, kpt, psit_xG, R_xG, P_axi, c_axi, n_x=None, calculate_change=False): # Which kind of correction is this? Maybe some kind of documentation # could be written? What is required of an implementation? pass def rotate(self, kpt, U_nn): pass def get_kinetic_energy_correction(self): return self.ekin def add_forces(self, F_av): pass def calculate_spherical(self, rgd, n_sg, v_sg, e_g=None): raise NotImplementedError