def singlets_triplets(self): """Split yourself into singlet and triplet transitions""" assert(self.fullkss.npspins == 2) assert(self.fullkss.nvspins == 1) # strip kss from down spins skss = KSSingles() tkss = KSSingles() map = [] for ij, ks in enumerate(self.fullkss): if ks.pspin == ks.spin: skss.append((ks + ks) / sqrt(2)) tkss.append((ks - ks) / sqrt(2)) map.append(ij) nkss = len(skss) # define the singlet and the triplet omega-matrixes sOm = OmegaMatrix(kss=skss) sOm.full = np.empty((nkss, nkss)) tOm = OmegaMatrix(kss=tkss) tOm.full = np.empty((nkss, nkss)) for ij in range(nkss): for kl in range(nkss): sOm.full[ij, kl] = (self.full[map[ij], map[kl]] + self.full[map[ij], nkss + map[kl]]) tOm.full[ij, kl] = (self.full[map[ij], map[kl]] - self.full[map[ij], nkss + map[kl]]) return sOm, tOm
def singlets_triplets(self): """Split yourself into singlet and triplet transitions""" assert(self.fullkss.npspins == 2) assert(self.fullkss.nvspins == 1) # strip kss from down spins skss = KSSingles() tkss = KSSingles() map = [] for ij, ks in enumerate(self.fullkss): if ks.pspin == ks.spin: skss.append((ks + ks) / sqrt(2)) tkss.append((ks - ks) / sqrt(2)) map.append(ij) nkss = len(skss) # define the singlet and the triplet omega-matrixes sOm = OmegaMatrix(kss=skss) sOm.full = np.empty((nkss, nkss)) tOm = OmegaMatrix(kss=tkss) tOm.full = np.empty((nkss, nkss)) for ij in range(nkss): for kl in range(nkss): sOm.full[ij, kl] = (self.full[map[ij], map[kl]] + self.full[map[ij], nkss + map[kl]]) tOm.full[ij, kl] = (self.full[map[ij], map[kl]] - self.full[map[ij], nkss + map[kl]]) return sOm, tOm
def get_map(self, istart=None, jend=None, energy_range=None): """Return the reduction map for the given requirements""" self.istart = istart self.jend = jend if istart is None and jend is None and energy_range is None: return None, self.fullkss # reduce the matrix print('# diagonalize: %d transitions original' % len(self.fullkss), file=self.txt) if energy_range is None: if istart is None: istart = self.kss.istart if self.fullkss.istart > istart: raise RuntimeError('istart=%d has to be >= %d' % (istart, self.kss.istart)) if jend is None: jend = self.kss.jend if self.fullkss.jend < jend: raise RuntimeError('jend=%d has to be <= %d' % (jend, self.kss.jend)) else: try: emin, emax = energy_range except: emax = energy_range emin = 0. emin /= Hartree emax /= Hartree map = [] kss = KSSingles() for ij, k in zip(range(len(self.fullkss)), self.fullkss): if energy_range is None: if k.i >= istart and k.j <= jend: kss.append(k) map.append(ij) else: if k.energy >= emin and k.energy < emax: kss.append(k) map.append(ij) kss.update() print('# diagonalize: %d transitions now' % len(kss), file=self.txt) return map, kss
def get_map(self, istart=None, jend=None, energy_range=None): """Return the reduction map for the given requirements""" self.istart = istart self.jend = jend if istart is None and jend is None and energy_range is None: return None, self.fullkss # reduce the matrix print >> self.txt,'# diagonalize: %d transitions original'\ % len(self.fullkss) if energy_range is None: if istart is None: istart = self.kss.istart if self.fullkss.istart > istart: raise RuntimeError('istart=%d has to be >= %d' % (istart, self.kss.istart)) if jend is None: jend = self.kss.jend if self.fullkss.jend < jend: raise RuntimeError('jend=%d has to be <= %d' % (jend, self.kss.jend)) else: try: emin, emax = energy_range except: emax = energy_range emin = 0. emin /= Hartree emax /= Hartree map= [] kss = KSSingles() for ij, k in zip(range(len(self.fullkss)), self.fullkss): if energy_range is None: if k.i >= istart and k.j <= jend: kss.append(k) map.append(ij) else: if k.energy >= emin and k.energy < emax: kss.append(k) map.append(ij) kss.update() print >> self.txt, '# diagonalize: %d transitions now' % len(kss) return map, kss