def ifc(filename="SIRIFC", ifc_=None):
"""
Return inactive/active densities from orbitals on interface file SIRIFC
"""
if ifc_ is None:
ifc_ = sirifc.sirifc(filename)
Di = blocked.BlockDiagonalMatrix(ifc_.nbas, ifc_.nbas)
for isym in range(ifc_.nsym):
if ifc_.nish[isym]:
Ci = ifc_.cmo.subblock[isym]
Cocci = Ci[:, : ifc_.nish[isym]]
Di.subblock[isym] = 2 * Cocci @ Cocci.T
Di = Di.unblock()
if ifc_.nasht:
cmoa = blocked.BlockDiagonalMatrix(ifc_.nbas, ifc_.nash)
for isym in range(ifc_.nsym):
if ifc_.nash[isym]:
nishi = ifc_.nish[isym]
nocci = ifc_.nish[isym] + ifc_.nash[isym]
cmoa.subblock[isym] = ifc_.cmo.subblock[isym][:, nishi:nocci]
cmoa = cmoa.unblock()
Dv = cmoa @ ifc_.dv.unpack() @ cmoa.T
else:
Dv = full.matrix((ifc_.nbast, ifc_.nbast))
return Di, Dv
def get_occ_density(self, occnum):
densities = blocked.BlockDiagonalMatrix(self.basinfo.nbas,
self.basinfo.nbas)
for dens, occ, cmo in zip(densities, occnum, self.cmo):
for i, ni in enumerate(occ):
dens += ni * numpy.outer(cmo[:, i], cmo[:, i])
return densities.unblock()
def cmo(self):
if self._cmo is None:
with FortranBinary(self.name) as fb:
fb.find("NEWORB")
cmo_rec = next(fb)
nbas = self.basinfo.nbas
norb = self.basinfo.norb
assert len(cmo_rec) // 8 == numpy.dot(nbas, norb)
cmo = blocked.BlockDiagonalMatrix(self.basinfo.nbas,
self.basinfo.norb)
for nbasi, norbi, cmoi in zip(nbas, norb, cmo.subblock):
cmoi[:, :] = (numpy.array(cmo_rec.read(
nbasi * norbi, "d")).reshape(
(nbasi, norbi), order="F").view(full.matrix))
self._cmo = cmo
return self._cmo
def getcmo(self):
self.find("NEWORB")
ncmot4 = max(self.basinfo.ncmot, 4)
cmo_rec = self.next()
assert cmo_rec.reclen / 8 == numpy.dot(self.basinfo.nbas,
self.basinfo.norb)
n = 0
cmo = blocked.BlockDiagonalMatrix(self.basinfo.nbas, self.basinfo.norb)
for isym in range(self.basinfo.nsym):
cmoi = numpy.array(
cmo_rec.read(
self.basinfo.nbas[isym] * self.basinfo.norb[isym],
'd')).reshape(
(self.basinfo.nbas[isym], self.basinfo.norb[isym]),
order='F')
cmo.subblock[isym] = cmoi.view(full.matrix)
return cmo
def cmo(self):
"""Read MO coefficients"""
if self._cmo is None:
with FortranBinary(self.name) as fb:
fb.find(self.ifclabel)
for _ in range(3):
fb.next()
ncmot4 = max(self.ncmot, 4)
dbl = fb.readbuf(ncmot4, self.FLOAT)
n = 0
self._cmo = blocked.BlockDiagonalMatrix(self.nbas, self.norb)
for isym in range(8):
for mo in range(self.norb[isym]):
for ao in range(self.nbas[isym]):
self._cmo.subblock[isym][ao, mo] = dbl[n]
n += 1
assert n == self.ncmot
return self._cmo
def fock(self):
"""Read Fock matrix (MO)"""
if self._fock is None:
with FortranBinary(self.name) as fb:
fb.find(self.ifclabel)
for i in range(6):
fb.next()
m2orbt = max(self.n2orbt, 4)
dbl = fb.readbuf(m2orbt, self.FLOAT)
self._fock = blocked.BlockDiagonalMatrix(self.norb, self.norb)
n = 0
for isym in range(8):
for i in range(self.norb[isym]):
for j in range(self.norb[isym]):
self._fock.subblock[isym][j, i] = dbl[n]
n += 1
assert n == self.n2orbt
return self._fock
def get_rhf_density(self):
densities = blocked.BlockDiagonalMatrix(self.basinfo.nbas,
self.basinfo.nbas)
for dens, occ, cmo in zip(densities, self.basinfo.nrhf, self.cmo):
dens += 2 * cmo[:, :occ] @ cmo[:, :occ].T
return densities.unblock()