def setup(self):
self.h1e = self.hf.h1e_mo
self.eri = self.hf.eri_mo
if self.options['dm0'] is None:
self.rdm1 = self.hf.rdm1_mo
else:
self.rdm1 = np.array(self.options['dm0'], dtype=types.float64)
self.converged = False
self.iteration = 0
chempot = self.hf.chempot
self.gf = aux.Aux(self.hf.e, np.eye(self.hf.nao), chempot=chempot)
self.se = aux.Aux([], [
[],
] * self.hf.nao, chempot=chempot)
self._se_prev = None
self.rpa = None
self.e_qp = self.hf.e.copy()
self._timings = {}
self._energies = {}
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
def setup(self):
super().setup()
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
def setup(self):
super().setup()
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('<S^2> = %.6f\n' % self.hf.spin_square[0], self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nfrozen = (%d, %d)\n' % self.options['frozen'],
self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
def setup(self):
super().setup()
self.gf = self.se.new(self.hf.e, np.eye(self.hf.nao))
if self.eri.ndim == 3:
self.eri = lib.pack_tril(self.eri)
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
self.run_mp2()
def setup(self):
super().setup()
self.gf = (self.se[0].new(self.hf.e[0], np.eye(self.hf.nao)),
self.se[1].new(self.hf.e[1], np.eye(self.hf.nao)))
if self.eri.ndim == 4:
self.eri = np.stack([lib.pack_tril(x) for x in self.eri], axis=0)
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
self.run_mp2()
def test_molecule(self):
sys.stdout = stdout = StringIO()
log.molecule(self.m)
sys.stdout = sys.__stdout__