def test_tovec(self):
Nx = rspvec.read("XDIPLEN", propfile=self.RSPVEC)["XDIPLEN"]
kx = rspvec.tomat(Nx, self.ifc, tmpdir=self.tmpdir)
Nx = rspvec.tovec(kx, self.ifc, tmpdir=self.tmpdir)
this = Nx[44]
ref = 0.75732690
assert this == approx(ref)
def test_read_e3_w(self):
Nx = rspvec.read("XDIPLEN XDIPLEN", freqs=(0.5,), propfile=self.E3VEC)[
("XDIPLEN XDIPLEN", 0.5)
]
this = Nx[1]
ref = 0.05668560
assert this == approx(ref)
def test_read_w(self):
Nx = rspvec.read("XDIPLEN", freqs=(0.5,), propfile=self.RSPVEC)[
("XDIPLEN", 0.5)
]
this = Nx[12]
ref = -2.242435
assert this == approx(ref)
def test_number_vecs(self):
vecs = read(
"XDIPLEN",
"YDIPLEN",
"ZDIPLEN",
freqs=(0.4425, 0.49),
propfile=self.tmpdir / "ABSVECS",
lr_vecs=True,
)
assert len(vecs) == 6
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 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 test_first_xvec(self):
vecs = read("XDIPLEN",
freqs=(0.4425, ),
propfile=self.tmpdir / "ABSVECS")
npt.assert_allclose(
vecs[("XDIPLEN", 0.4425, 0.0)][:10],
[
-1.7563977677089527e-09,
0.0015755554234863397,
-5.504742822192291e-10,
0.002779217059896619,
-0.0034886672773900523,
7.051844231481651e-10,
-0.005062366558336546,
-0.006285259584578197,
-0.008674385885382397,
-7.986196390011771e-11,
],
)
def test_first_yvec(self):
vecs = read("XDIPLEN",
"YDIPLEN",
freqs=(0.4425, ),
propfile=self.tmpdir / "ABSVECS")
npt.assert_allclose(
vecs[("YDIPLEN", 0.4425, 0.0)][:10],
[
-3.062472422126098e-08,
0.0027792414636958196,
-1.1898942484099601e-07,
-0.0015755667065659468,
-0.005062426714257009,
1.0479887117851179e-07,
0.00348869833460343,
-0.008674366708527649,
0.006285236842617945,
2.145201913436897e-07,
],
)
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 test_read_missing(self):
with raises(rspvec.RspVecError):
rspvec.read("WRONGLAB", propfile=self.RSPVEC)
def test_read_e3(self):
Nx = rspvec.read("XDIPLEN XDIPLEN", propfile=self.E3VEC)["XDIPLEN XDIPLEN"]
this = Nx[1]
ref = 0.03874785
assert this == approx(ref)
def test_read(self):
Nx = rspvec.read("XDIPLEN", propfile=self.RSPVEC)["XDIPLEN"]
this = Nx[12]
ref = -0.75732690
assert this == approx(ref)
def test_tovec(self):
ref = rspvec.read("XDIPLEN", propfile=self.RSPVEC)["XDIPLEN"]
kx = rspvec.tomat(ref, self.ifc, tmpdir=self.tmpdir)
this = rspvec.tovec(kx, self.ifc, tmpdir=self.tmpdir)
np.testing.assert_almost_equal(this, ref)
def test_tomat(self):
Nx = rspvec.read("XDIPLEN", propfile=self.RSPVEC)["XDIPLEN"]
kx = rspvec.tomat(Nx, self.ifc, tmpdir=self.tmpdir)
this = kx[5, 7]
ref = -2.34009730
assert this == approx(ref)
def test_read(self):
Nx = rspvec.read("XDIPLEN", propfile=self.RSPVEC)["XDIPLEN"]
this = Nx[5]
ref = -2.34009730
assert this == approx(ref)
