def fock_loop(self):
fock_opts = self.options['_fock_loop']
fock_opts['fock_func'] = self.get_fock
se, rdm1, converged = fock_loop_uhf(self.se, self.hf, self.rdm1, **fock_opts)
if converged:
log.write('Fock loop converged.\n', self.verbose)
log.write('Chemical potential (alpha) = %.6f\n' % self.chempot[0], self.verbose)
log.write('Chemical potential (beta) = %.6f\n' % self.chempot[1], self.verbose)
else:
log.write('Fock loop did not converge.\n', self.verbose)
log.write('Chemical potential (alpha) = %.6f\n' % self.chempot[0], self.verbose)
log.write('Chemical potential (beta) = %.6f\n' % self.chempot[1], self.verbose)
self.se = se
self.rdm1 = rdm1
self.solve_dyson()
e_hoqmo_a = util.amax(self.gf[0].e_occ)
e_hoqmo_b = util.amax(self.gf[1].e_occ)
e_luqmo_a = util.amin(self.gf[0].e_vir)
e_luqmo_b = util.amin(self.gf[1].e_vir)
log.write('HOQMO (alpha) = %.6f\n' % e_hoqmo_a, self.verbose)
log.write('HOQMO (beta) = %.6f\n' % e_hoqmo_b, self.verbose)
log.write('LUQMO (alpha) = %.6f\n' % e_luqmo_a, self.verbose)
log.write('LUQMO (beta) = %.6f\n' % e_luqmo_b, self.verbose)
log.array(self.rdm1[0], 'Density matrix (physical,alpha)', self.verbose)
log.array(self.rdm1[1], 'Density matrix (physical,beta)', self.verbose)
def chempot(self):
homo_a = util.amax(self.e[0][self.occ[0] > 0])
lumo_a = util.amin(self.e[0][self.occ[0] == 0])
homo_b = util.amax(self.e[1][self.occ[1] > 0])
lumo_b = util.amin(self.e[1][self.occ[1] == 0])
chempot_a = 0.5 * (homo_a + lumo_a)
chempot_b = 0.5 * (homo_b + lumo_b)
return chempot_a, chempot_b
def fock_loop(self):
fock_opts = self.options['_fock_loop']
fock_opts['fock_func'] = self.get_fock
se, rdm1, converged = fock_loop_rhf(self.se, self.hf, self.rdm1,
**fock_opts)
if converged:
log.write('Fock loop converged.\n', self.verbose)
log.write('Chemical potential = %.6f\n' % self.chempot,
self.verbose)
else:
log.write('Fock loop did not converge.\n', self.verbose)
log.write('Chemical potential = %.6f\n' % self.chempot,
self.verbose)
self.se = se
self.rdm1 = rdm1
self.solve_dyson()
e_hoqmo = util.amax(self.gf.e_occ)
e_luqmo = util.amin(self.gf.e_vir)
log.write('HOQMO = %.6f\n' % e_hoqmo, self.verbose)
log.write('LUQMO = %.6f\n' % e_luqmo, self.verbose)
log.array(self.rdm1, 'Density matrix (physical)', self.verbose)
def build_gf(self):
e, c = self.se.eig(self.get_fock())
self.gf = aux.Aux(e, c, chempot=self.chempot)
c_occ = c[:self.nphys, e < self.chempot]
self.rdm1 = np.dot(c_occ, c_occ.T) * 2
log.write(
'HOQMO = %.6f\n' % util.amax(self.gf.e[self.gf.e < self.chempot]),
self.verbose)
log.write(
'LUQMO = %.6f\n' % util.amin(self.gf.e[self.gf.e >= self.chempot]),
self.verbose)
log.array(self.rdm1, 'Density matrix (physical)', self.verbose)
return self.gf
def chempot(self):
h**o = util.amax(self.e[self.occ > 0])
lumo = util.amin(self.e[self.occ == 0])
return 0.5 * (h**o + lumo)