def test_str(self):
bt = triangular((2, 1))
self.assertEqual(
str(bt),
"""
Block 1
0.00000000
0.00000000 0.00000000
Block 2
0.00000000
""",
)
def fv(self):
"""Get active Fock matrix"""
if self._fv is None:
with FortranBinary(self.name) as fb:
fb.find(self.ifclabel)
for i in range(9):
fb.next()
mmorbt = max(self.nnorbt, 4)
dbl = fb.readbuf(mmorbt, self.FLOAT)
self._fv = blocked.triangular(self.norb)
n = 0
for isym in range(8):
ij = 0
for i in range(self.norb[isym]):
for j in range(i + 1):
self._fv.subblock[isym][i, j] = dbl[ij]
ij += 1
n += ij
assert n == self.nnorbt
return self._fv
def read(label="OVERLAP", filename="AOONEINT"):
"""Read integral for label"""
lbuf = 600
#
# Initialize
#
unlabeled = readhead(filename)
nsym = unlabeled["nsym"]
nbas = unlabeled["naos"]
INT = unlabeled["int_fmt"]
FLOAT = unlabeled["float_fmt"]
nnbast = 0
for nbasi in nbas:
nnbast += nbasi * (nbasi + 1) // 2
s = full.matrix((nnbast, ))
#
# Open file, locate label
#
aooneint = FortranBinary(filename)
aooneint.find(label)
#
# Loop over records
#
for rec in aooneint:
buf = rec.read(lbuf, FLOAT)
ibuf = rec.read(lbuf, INT)
length, = rec.read(1, INT)
if length < 0:
break
for i, b in zip(ibuf[:length], buf[:length]):
s[i - 1] = b
_S = blocked.triangular(nbas)
off = 0
for isym in range(nsym):
nbasi = nbas[isym] * (nbas[isym] + 1) // 2
_S.subblock[isym] = np.array(s[off:off + nbasi]).view(full.triangular)
off += nbasi
# aooneint.close()
return _S
def read(label="OVERLAP", filename="AOONEINT"):
"""Read integral for label"""
lbuf = 600
#
# Initialize
#
unlabeled = readhead(filename)
nsym = unlabeled["nsym"]
nbas = unlabeled["naos"]
INT = unlabeled["int_fmt"]
FLOAT = unlabeled["float_fmt"]
nnbast = 0
for nbasi in nbas:
nnbast += nbasi*(nbasi+1)/2
s = full.matrix((nnbast,))
#
# Open file, locate label
#
aooneint = unformatted.FortranBinary(filename)
labinfo = aooneint.find(label)
#
# Loop over records
#
for rec in aooneint:
buf = rec.read(lbuf, FLOAT)
ibuf = rec.read(lbuf, INT)
length, = rec.read(1, INT)
if length < 0: break
for i, b in zip(ibuf[:length], buf[:length]):
s[i-1] = b
_S = blocked.triangular(nbas)
off = 0
for isym in range(nsym):
nbasi = nbas[isym]*(nbas[isym]+1)/2
_S.subblock[isym] = np.array(s[off:off+nbasi]).view(full.triangular)
off += nbasi
#aooneint.close()
return _S
def test_blocked_random(self, mock_random):
triangular([3, 2]).random()
self.assertTrue(mock_random.calls, 2)