def get_jk(self,
dm,
hermi=1,
kpts=None,
kpts_band=None,
with_j=True,
with_k=True,
exxdiv=None):
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
if kpts.shape == (3, ):
return aft_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
vj = vk = None
if with_k:
vk = aft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
if with_j:
vj = aft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
def get_jk(self,
dm,
hermi=1,
kpts=None,
kpts_band=None,
with_j=True,
with_k=True,
omega=None,
exxdiv=None):
if omega is not None: # J/K for RSH functionals
return _sub_df_jk_(self, dm, hermi, kpts, kpts_band, with_j,
with_k, omega, exxdiv)
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
kpts = numpy.asarray(kpts)
if kpts.shape == (3, ):
return aft_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
vj = vk = None
if with_k:
vk = aft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
if with_j:
vj = aft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
def get_j_kpts(mydf,
dm_kpts,
hermi=1,
kpts=numpy.zeros((1, 3)),
kpts_band=None):
vj_kpts = aft_jk.get_j_kpts(mydf, dm_kpts, hermi, kpts, kpts_band)
vj_kpts += df_jk.get_j_kpts(mydf, dm_kpts, hermi, kpts, kpts_band)
return vj_kpts
def test_aft_j(self):
numpy.random.seed(1)
nao = cell.nao_nr()
dm = numpy.random.random((4,nao,nao))
dm = dm + dm.transpose(0,2,1)
mydf = aft.AFTDF(cell)
mydf.kpts = numpy.random.random((4,3))
mydf.mesh = numpy.asarray((11,)*3)
vj = aft_jk.get_j_kpts(mydf, dm, 1, mydf.kpts)
self.assertAlmostEqual(finger(vj[0]), (0.93946193432413905+0.00010862804196223034j)/4, 9)
self.assertAlmostEqual(finger(vj[1]), (0.94866073525335626+0.005571199307452865j) /4, 9)
self.assertAlmostEqual(finger(vj[2]), (1.1492194255929766+0.0093705761598793739j) /4, 9)
self.assertAlmostEqual(finger(vj[3]), (1.1397493412770023+0.010731970529096637j) /4, 9)
def test_aft_j(self):
numpy.random.seed(1)
nao = cell.nao_nr()
dm = numpy.random.random((4, nao, nao))
dm = dm + dm.transpose(0, 2, 1)
mydf = aft.AFTDF(cell)
mydf.kpts = numpy.random.random((4, 3))
mydf.mesh = numpy.asarray((11, ) * 3)
vj = aft_jk.get_j_kpts(mydf, dm, 1, mydf.kpts)
self.assertAlmostEqual(finger(
vj[0]), (0.93946193432413905 + 0.00010862804196223034j) / 4, 9)
self.assertAlmostEqual(finger(
vj[1]), (0.94866073525335626 + 0.005571199307452865j) / 4, 9)
self.assertAlmostEqual(finger(
vj[2]), (1.1492194255929766 + 0.0093705761598793739j) / 4, 9)
self.assertAlmostEqual(finger(
vj[3]), (1.1397493412770023 + 0.010731970529096637j) / 4, 9)
def get_jk(self, dm, hermi=1, kpts=None, kpts_band=None,
with_j=True, with_k=True, exxdiv=None):
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
if kpts.shape == (3,):
return aft_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
vj = vk = None
if with_k:
vk = aft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
if with_j:
vj = aft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
def get_j_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=None):
if mydf._cderi is None or mydf.auxcell is None or not mydf.has_kpts(kpts_band):
mydf.build(kpts_band=kpts_band)
vj_kpts = aft_jk.get_j_kpts(mydf, dm_kpts, hermi, kpts, kpts_band)
vj_kpts += df_jk.get_j_kpts(mydf, dm_kpts, hermi, kpts, kpts_band)
return vj_kpts
def get_j_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=None):
vj_kpts = aft_jk.get_j_kpts(mydf, dm_kpts, hermi, kpts, kpts_band)
vj_kpts += df_jk.get_j_kpts(mydf, dm_kpts, hermi, kpts, kpts_band)
return vj_kpts
