Source code for gpaw.lcaotddft.dipolemomentwriter

import re

import numpy as np

from ase.utils import IOContext

from import TDDFTObserver

def convert_repr(r):
    # Integer
        return int(r)
    except ValueError:
    # Boolean
    b = {repr(False): False, repr(True): True}.get(r, None)
    if b is not None:
        return b
    # String
    s = r[1:-1]
    if repr(s) == r:
        return s
    raise RuntimeError('Unknown value: %s' % r)

[docs]class DipoleMomentWriter(TDDFTObserver): """Observer for writing time-dependent dipole moment data. The data is written in atomic units. The observer attaches to the TDDFT calculator during creation. Parameters ---------- paw TDDFT calculator filename File for writing dipole moment data center If true, dipole moment is evaluated with the center of cell as the origin density Density type used for evaluating dipole moment. Use the default value for production calculations; others are for testing purposes. Possible values: ``'comp'``: ``rhot_g``, ``'pseudo'``: ``nt_sg``, ``'pseudocoarse'``: ``nt_sG``. force_new_file If true, new dipole moment file is created (erasing any existing one) even when restarting time propagation. interval Update interval. Value of 1 corresponds to evaluating and writing data after every propagation step. """ version = 1 def __init__(self, paw, filename: str, *, center: bool = False, density: str = 'comp', force_new_file: bool = False, interval: int = 1): TDDFTObserver.__init__(self, paw, interval) self.ioctx = IOContext() if paw.niter == 0 or force_new_file: # Initialize self.do_center = center self.density_type = density self.fd = self.ioctx.openfile(filename,, mode='w') self._write_header(paw) else: # Read and continue self.read_header(filename) self.fd = self.ioctx.openfile(filename,, mode='a') def _write(self, line): self.fd.write(line) self.fd.flush() def _write_header(self, paw): line = f'# {self.__class__.__name__}[version={self.version}]' line += ('(center=%s, density=%s)\n' % (repr(self.do_center), repr(self.density_type))) line += ('# %15s %15s %22s %22s %22s\n' % ('time', 'norm', 'dmx', 'dmy', 'dmz')) self._write(line) def read_header(self, filename): with open(filename) as f: line = f.readline() m_i = re.split("[^a-zA-Z0-9_=']+", line[2:]) assert m_i.pop(0) == self.__class__.__name__ for m in m_i: if '=' not in m: continue k, v = m.split('=') v = convert_repr(v) if k == 'version': assert v == self.version continue # Translate key k = {'center': 'do_center', 'density': 'density_type'}[k] setattr(self, k, v) def _write_init(self, paw): time = paw.time line = '# Start; Time = %.8lf\n' % time self._write(line) def _write_kick(self, paw): time = paw.time kick = paw.kick_strength line = '# Kick = [%22.12le, %22.12le, %22.12le]; ' % tuple(kick) line += 'Time = %.8lf\n' % time self._write(line) def calculate_dipole_moment(self, gd, rho_g, center=True): if center: center_v = 0.5 * gd.cell_cv.sum(0) else: center_v = np.zeros(3, dtype=float) r_vg = gd.get_grid_point_coordinates() dm_v = np.zeros(3, dtype=float) for v in range(3): dm_v[v] = - gd.integrate((r_vg[v] - center_v[v]) * rho_g) return dm_v def _write_dm(self, paw): time = paw.time density = paw.density if self.density_type == 'comp': rho_g = density.rhot_g gd = density.finegd elif self.density_type == 'pseudo': rho_g = density.nt_sg.sum(axis=0) gd = density.finegd elif self.density_type == 'pseudocoarse': rho_g = density.nt_sG.sum(axis=0) gd = else: raise RuntimeError('Unknown density type: %s' % self.density_type) norm = gd.integrate(rho_g) # dm = self.calculate_dipole_moment(gd, rho_g, center=self.do_center) dm = gd.calculate_dipole_moment(rho_g, center=self.do_center) if paw.hamiltonian.poisson.get_description() == 'FDTD+TDDFT': # XXX dm += paw.hamiltonian.poisson.get_classical_dipole_moment() line = ('%20.8lf %20.8le %22.12le %22.12le %22.12le\n' % (time, norm, dm[0], dm[1], dm[2])) self._write(line) def _update(self, paw): if paw.action == 'init': self._write_init(paw) elif paw.action == 'kick': self._write_kick(paw) self._write_dm(paw) def __del__(self): self.ioctx.close()