def value(*args, **kwargs):
"""Calculate expectation of operator with label"""
tmpdir = kwargs.get('tmpdir', '/tmp')
aoproper = os.path.join(tmpdir, 'AOPROPER')
sirifc = os.path.join(tmpdir, 'SIRIFC')
A = prop.read(*args, filename=aoproper, unpack=True)
dc, do = dens.ifc(filename=sirifc)
return tuple([a & (dc + do) for a in A])
def getprop(self, *args):
"""Read general property matrices to blocked loprop basis"""
T = self.T
cpa = self.cpa
prp = os.path.join(self.tmpdir,"AOPROPER")
return [
(T.T*p*T).subblocked(cpa, cpa) for p in
prop.read(*args, filename=prp, unpack=True)
]
def getprop(self, *args):
"""
Read general property matrices to blocked loprop basis
"""
T = self.T
cpa = self.cpa
prp = os.path.join(self.tmpdir, "AOPROPER")
return [(T.T * p * T).subblocked(cpa, cpa)
for p in prop.read(*args, filename=prp, unpack=True)]
def main(*args, **kwargs):
labs = args
tmpdir = kwargs.get("tmpdir", ".")
ranks = kwargs.get('rank', (0, 0, 0))
pars = [ (-1)**r for r in ranks]
ifc = sirifc.sirifc(os.path.join(tmpdir, "SIRIFC"))
cmo = ifc.cmo.unblock()
AOONEINT = os.path.join(tmpdir, "AOONEINT")
AOPROPER = os.path.join(tmpdir, "AOPROPER")
RSPVEC = os.path.join(tmpdir, "RSPVEC")
vecs = rspvec.read(*labs, propfile=RSPVEC)[0]
kappa = [rspvec.tomat(vec, ifc).T for vec in vecs]
kappa[0] = kappa[0].T
a, b, c = [cmo.T*x*cmo for x in prop.read(*labs, filename=AOPROPER)]
NA = vecs[0]
kA, kB, kC = kappa
pA, pB, pC = [{ "lab":lab, "rank":rank, 'kappa':k} for lab, rank, k in zip(labs, ranks, kappa)]
da, db = dens.Dab(ifc_=ifc)
d = da + db
S = one.read(label = "OVERLAP", filename = AOONEINT).unblock().unpack()
D = cmo.T*S*d*S*cmo
E3BC = E3(pB, pC, ifc, tmpdir=tmpdir)
AE3BC = -NA&E3BC
B2C = (-(kA^(kC^b))&D)
C2B = (-(kA^(kB^c))&D)
A2B = (.5*(kC^(kB^a))&D)
A2C = (.5*(kB^(kC^a))&D)
#print "E3BC",E3BC
val = AE3BC
print("E3 %14.8f %14.8f" % (AE3BC, val))
val += B2C
print("B2C %14.8f %14.8f" % (B2C, val))
val += C2B
print("C2B %14.8f %14.8f" % (C2B, val))
val += A2B
print("A2B %14.8f %14.8f" % (A2B, val))
val += A2C
print("A2C %14.8f %14.8f" % (A2C, val))
return val
def setUp(self):
n, e = os.path.splitext(__file__)
self.suppdir = n + ".d"
self.A = "XDIPLEN"
self.B = "YDIPLEN"
self.C = "XDIPLEN"
AOONEINT = os.path.join(self.suppdir, 'AOONEINT')
S = one.read(label="OVERLAP", filename=AOONEINT).unblock().unpack()
SIRIFC = os.path.join(self.suppdir, 'SIRIFC')
self.ifc = sirifc.sirifc(SIRIFC)
cmo = self.ifc.cmo.unblock()
da, db = dens.Dab(ifc_=self.ifc)
self.D = cmo.T * S * (da + db) * S * cmo
RSPVEC = os.path.join(self.suppdir, 'RSPVEC')
rspvecs = rspvec.read(self.A, self.B, self.C, propfile=RSPVEC)
self.NA = rspvecs[(self.A, 0)]
self.NB = rspvecs[(self.B, 0)]
self.NC = rspvecs[(self.C, 0)]
self.kA = rspvec.tomat(self.NA, self.ifc, tmpdir=self.suppdir)
self.kB = rspvec.tomat(self.NB, self.ifc, tmpdir=self.suppdir).T
self.kC = rspvec.tomat(self.NC, self.ifc, tmpdir=self.suppdir).T
AOPROPER = os.path.join(self.suppdir, 'AOPROPER')
#a, b, c = [cmo.T*x*cmo for x in prop.read(A, B, C, filename=AOPROPER, unpack=True)]
global pmat
pmat = prop.read(self.A,
self.B,
self.C,
filename=AOPROPER,
unpack=True)
self.a, self.b, self.c = [cmo.T * x * cmo for x in pmat]
def a2bc(A, B, C):
AOONEINT = os.path.join(tmp, "AOONEINT")
AOPROPER = os.path.join(tmp, "AOPROPER")
RSPVEC = os.path.join(tmp, "RSPVEC")
SIRIFC = os.path.join(tmp, "SIRIFC")
NB = rspvec.read(B, RSPVEC)
NC = rspvec.read(C, RSPVEC)
ifc = sirifc.sirifc(SIRIFC)
cmo = ifc.cmo.unblock()
dc,do = dens.ifc(ifc=ifc)
d = dc+do
a = cmo.T*prop.read(A, AOPROPER).unpack()*cmo
kB = rspvec.tomat(NB, ifc, tmpdir = tmp).T
kC = rspvec.tomat(NC, ifc, tmpdir = tmp).T
S = one.read(label = "OVERLAP", filename = AOONEINT).unblock().unpack()
D = cmo.T*S*d*S*cmo
A2B = (.5*(kC^(kB^a))&D)
A2C = (.5*(kB^(kC^a))&D)
return A2B + A2C
def get_dipole(self):
"""Get dipole integrals"""
return prop.read("XDIPLEN",
"YDIPLEN",
"ZDIPLEN",
filename=os.path.join(self.get_workdir(), "AOPROPER"))
def test_zdiplen(self):
_ref = [
-1.14582446,
-0.28457970,
-1.14582446,
0.00000000,
0.00000000,
-1.14582446,
-0.00000000,
0.00000000,
-0.00000000,
-1.14582446,
0.07185549,
0.83874358,
-0.00000000,
-0.00000000,
-1.14582446,
0.00000042,
0.03960604,
-0.00000049,
0.00000023,
0.06644414,
1.13941835,
-0.03517114,
0.09678743,
-0.00000039,
0.00000018,
0.26304148,
0.26970481,
1.13941835,
-0.00000043,
0.00000079,
0.04273779,
0.00000000,
0.00000217,
0.00000000,
0.00000000,
1.13941835,
0.00000020,
-0.00000036,
0.00000000,
0.04273779,
-0.00000100,
-0.00000000,
0.00000000,
0.00000000,
1.13941835,
0.05971628,
0.14458398,
-0.00000151,
0.00000070,
0.04288205,
0.05079193,
0.64117284,
0.00000000,
0.00000000,
1.13941835,
-0.07377362,
-0.83292247,
0.00003362,
-0.67200176,
0.76434327,
0.00510998,
0.00045345,
0.00000004,
-0.00098917,
0.05241089,
-2.23969756,
-0.07300170,
-0.81945232,
0.00003256,
0.67188009,
0.74090119,
0.00524496,
0.00124665,
0.00000003,
0.00064587,
0.05278446,
-0.31647999,
-2.20056359,
]
z, = prop.read("ZDIPLEN", filename=self.propfile, unpack=False)
np.testing.assert_almost_equal(np.array(z), _ref)
def test_zanglon(self):
_ref = full.init([
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
-0.00000000,
-0.00000022,
-0.00000047,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
-0.00000000,
-0.00000113,
-0.00000246,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
-1.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
-0.21189133,
0.00000000,
0.00000000,
0.00000000,
],
[
-0.00000000,
-0.00000000,
1.00000000,
-0.00000000,
-0.00000000,
0.00000000,
0.00000000,
0.21189133,
-0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
-0.00000184,
-0.00000400,
-0.00000000,
-0.00000000,
-0.00000000,
],
[
0.00000000,
0.00000000,
0.00000022,
0.00000048,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
-0.00000000,
0.00000155,
0.00000338,
-0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
-0.00000000,
-0.00000000,
0.00000000,
-0.21189133,
-0.00000000,
0.00000000,
0.00000000,
0.00000000,
-1.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
-0.00000000,
0.21189133,
-0.00000000,
0.00000000,
0.00000000,
0.00000000,
1.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
-0.00000000,
0.00000000,
-0.00000184,
-0.00000400,
-0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
-0.00000000,
-0.00000000,
0.39427368,
0.00001972,
-0.00000000,
0.00000000,
-0.00000000,
0.03771757,
0.00000152,
-0.00000000,
-0.00000000,
-0.00000000,
],
[
-0.00000000,
-0.00000000,
-0.39890626,
0.00001933,
0.00000000,
0.00000000,
0.00000000,
-0.03934100,
0.00000153,
0.00000000,
0.00000000,
0.00000000,
],
])
z, = prop.read("ZANGLON", filename=str(self.propfile), unpack=False)
np.testing.assert_allclose(z, _ref, atol=1e-5)
