def get_vind(self, mf):
'''
[ A B ][X]
[-B* -A*][Y]
'''
singlet = self.singlet
cell = mf.cell
kpts = mf.kpts
mo_coeff = mf.mo_coeff
mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
nkpts = len(mo_occ)
nao, nmo = mo_coeff[0].shape
occidx = [numpy.where(mo_occ[k]==2)[0] for k in range(nkpts)]
viridx = [numpy.where(mo_occ[k]==0)[0] for k in range(nkpts)]
orbo = [mo_coeff[k][:,occidx[k]] for k in range(nkpts)]
orbv = [mo_coeff[k][:,viridx[k]] for k in range(nkpts)]
e_ia = _get_e_ia(mo_energy, mo_occ)
hdiag = numpy.hstack([x.ravel() for x in e_ia])
tot_x = hdiag.size
hdiag = numpy.hstack((hdiag, hdiag))
mem_now = lib.current_memory()[0]
max_memory = max(2000, self.max_memory*.8-mem_now)
vresp = _gen_rhf_response(mf, singlet=singlet, hermi=0,
max_memory=max_memory)
def vind(xys):
nz = len(xys)
z1xs = [_unpack(xy[:tot_x], mo_occ) for xy in xys]
z1ys = [_unpack(xy[tot_x:], mo_occ) for xy in xys]
dmov = numpy.empty((nz,nkpts,nao,nao), dtype=numpy.complex128)
for i in range(nz):
for k in range(nkpts):
# *2 for double occupancy
dmx = z1xs[i][k] * 2
dmy = z1ys[i][k] * 2
dmov[i,k] = reduce(numpy.dot, (orbo[k], dmx, orbv[k].T.conj()))
dmov[i,k]+= reduce(numpy.dot, (orbv[k], dmy.T, orbo[k].T.conj()))
with lib.temporary_env(mf, exxdiv=None):
v1ao = vresp(dmov)
v1s = []
for i in range(nz):
dmx = z1xs[i]
dmy = z1ys[i]
v1xs = []
v1ys = []
for k in range(nkpts):
v1x = reduce(numpy.dot, (orbo[k].T.conj(), v1ao[i,k], orbv[k]))
v1y = reduce(numpy.dot, (orbv[k].T.conj(), v1ao[i,k], orbo[k])).T
v1x+= e_ia[k] * dmx[k]
v1y+= e_ia[k] * dmy[k]
v1xs.append(v1x.ravel())
v1ys.append(-v1y.ravel())
v1s += v1xs + v1ys
return lib.asarray(v1s).reshape(nz,-1)
return vind, hdiag
def _gen_hop_rhf_external(mf, verbose=None):
#FIXME: numerically unstable with small mesh?
#TODO: Add a warning message for small mesh.
from pyscf.pbc.dft import numint
from pyscf.pbc.scf.newton_ah import _unpack
cell = mf.cell
kpts = mf.kpts
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
nkpts = len(mo_occ)
occidx = [numpy.where(mo_occ[k] == 2)[0] for k in range(nkpts)]
viridx = [numpy.where(mo_occ[k] == 0)[0] for k in range(nkpts)]
orbo = [mo_coeff[k][:, occidx[k]] for k in range(nkpts)]
orbv = [mo_coeff[k][:, viridx[k]] for k in range(nkpts)]
h1e = mf.get_hcore()
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
fock_ao = h1e + mf.get_veff(cell, dm0)
fock = [
reduce(numpy.dot, (mo_coeff[k].T.conj(), fock_ao[k], mo_coeff[k]))
for k in range(nkpts)
]
foo = [fock[k][occidx[k][:, None], occidx[k]] for k in range(nkpts)]
fvv = [fock[k][viridx[k][:, None], viridx[k]] for k in range(nkpts)]
hdiag = [(fvv[k].diagonal().real[:, None] - foo[k].diagonal().real) * 2
for k in range(nkpts)]
hdiag = numpy.hstack([x.ravel() for x in hdiag])
vresp1 = _gen_rhf_response(mf, singlet=False, hermi=1)
def hop_rhf2uhf(x1):
x1 = _unpack(x1, mo_occ)
dmvo = []
for k in range(nkpts):
# *2 for double occupancy
dm1 = reduce(numpy.dot, (orbv[k], x1[k] * 2, orbo[k].T.conj()))
dmvo.append(dm1 + dm1.T.conj())
dmvo = lib.asarray(dmvo)
v1ao = vresp1(dmvo)
x2 = [0] * nkpts
for k in range(nkpts):
x2[k] = numpy.einsum('ps,sq->pq', fvv[k], x1[k])
x2[k] -= numpy.einsum('ps,rp->rs', foo[k], x1[k])
x2[k] += reduce(numpy.dot, (orbv[k].T.conj(), v1ao[k], orbo[k]))
# The displacement x2 corresponds to the response of rotation for bra.
# Hessian*x also provides the rotation for ket which equals to
# x2.T.conj(). The overall displacement is x2 + x2.T.conj(). This is
# the reason of x2.real below
return numpy.hstack([x.real.ravel() for x in x2])
return hop_rhf2uhf, hdiag
def _gen_hop_rhf_external(mf, verbose=None):
#FIXME: numerically unstable with small mesh?
#TODO: Add a warning message for small mesh.
from pyscf.pbc.dft import numint
from pyscf.pbc.scf.newton_ah import _unpack
cell = mf.cell
kpts = mf.kpts
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
nkpts = len(mo_occ)
occidx = [numpy.where(mo_occ[k]==2)[0] for k in range(nkpts)]
viridx = [numpy.where(mo_occ[k]==0)[0] for k in range(nkpts)]
orbo = [mo_coeff[k][:,occidx[k]] for k in range(nkpts)]
orbv = [mo_coeff[k][:,viridx[k]] for k in range(nkpts)]
h1e = mf.get_hcore()
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
fock_ao = h1e + mf.get_veff(cell, dm0)
fock = [reduce(numpy.dot, (mo_coeff[k].T.conj(), fock_ao[k], mo_coeff[k]))
for k in range(nkpts)]
foo = [fock[k][occidx[k][:,None],occidx[k]] for k in range(nkpts)]
fvv = [fock[k][viridx[k][:,None],viridx[k]] for k in range(nkpts)]
hdiag = [(fvv[k].diagonal().real[:,None]-foo[k].diagonal().real) * 2
for k in range(nkpts)]
hdiag = numpy.hstack([x.ravel() for x in hdiag])
vresp1 = _gen_rhf_response(mf, singlet=False, hermi=1)
def hop_rhf2uhf(x1):
x1 = _unpack(x1, mo_occ)
dmvo = []
for k in range(nkpts):
# *2 for double occupancy
dm1 = reduce(numpy.dot, (orbv[k], x1[k]*2, orbo[k].T.conj()))
dmvo.append(dm1 + dm1.T.conj())
dmvo = lib.asarray(dmvo)
v1ao = vresp1(dmvo)
x2 = [0] * nkpts
for k in range(nkpts):
x2[k] = numpy.einsum('ps,sq->pq', fvv[k], x1[k])
x2[k]-= numpy.einsum('ps,rp->rs', foo[k], x1[k])
x2[k]+= reduce(numpy.dot, (orbv[k].T.conj(), v1ao[k], orbo[k]))
# The displacement x2 corresponds to the response of rotation for bra.
# Hessian*x also provides the rotation for ket which equals to
# x2.T.conj(). The overall displacement is x2 + x2.T.conj(). This is
# the reason of x2.real below
return numpy.hstack([x.real.ravel() for x in x2])
return hop_rhf2uhf, hdiag
def gen_vind(self, mf):
singlet = self.singlet
cell = mf.cell
kpts = mf.kpts
mo_coeff = mf.mo_coeff
mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
nkpts = len(mo_occ)
nao, nmo = mo_coeff[0].shape
occidx = [numpy.where(mo_occ[k] == 2)[0] for k in range(nkpts)]
viridx = [numpy.where(mo_occ[k] == 0)[0] for k in range(nkpts)]
orbo = [mo_coeff[k][:, occidx[k]] for k in range(nkpts)]
orbv = [mo_coeff[k][:, viridx[k]] for k in range(nkpts)]
e_ia = _get_e_ia(mo_energy, mo_occ)
# FIXME: hdiag corresponds to the orbital energy with the exxdiv
# correction. The integrals in A, B matrices do not have the
# contribution from the exxdiv. Should the exchange correction be
# removed from hdiag?
hdiag = numpy.hstack([x.ravel() for x in e_ia])
mem_now = lib.current_memory()[0]
max_memory = max(2000, self.max_memory * .8 - mem_now)
vresp = _gen_rhf_response(mf,
singlet=singlet,
hermi=0,
max_memory=max_memory)
def vind(zs):
nz = len(zs)
z1s = [_unpack(z, mo_occ) for z in zs]
dmov = numpy.empty((nz, nkpts, nao, nao), dtype=numpy.complex128)
for i in range(nz):
for k in range(nkpts):
# *2 for double occupancy
dm1 = z1s[i][k] * 2
dmov[i, k] = reduce(numpy.dot,
(orbo[k], dm1, orbv[k].conj().T))
with lib.temporary_env(mf, exxdiv=None):
v1ao = vresp(dmov)
v1s = []
for i in range(nz):
dm1 = z1s[i]
for k in range(nkpts):
v1vo = reduce(numpy.dot,
(orbo[k].conj().T, v1ao[i, k], orbv[k]))
v1vo += e_ia[k] * dm1[k]
v1s.append(v1vo.ravel())
return lib.asarray(v1s).reshape(nz, -1)
return vind, hdiag
def _gen_hop_rhf_external(mf, verbose=None):
#FIXME: numerically unstable with small gs?
#TODO: Add a warning message for small gs.
from pyscf.pbc.dft import numint
from pyscf.pbc.tddft.rhf import _unpack
cell = mf.cell
kpts = mf.kpts
mo_coeff = mf.mo_coeff
mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
nkpts = len(mo_occ)
occidx = [numpy.where(mo_occ[k] == 2)[0] for k in range(nkpts)]
viridx = [numpy.where(mo_occ[k] == 0)[0] for k in range(nkpts)]
orbo = [mo_coeff[k][:, occidx[k]] for k in range(nkpts)]
orbv = [mo_coeff[k][:, viridx[k]] for k in range(nkpts)]
h1e = mf.get_hcore()
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
fock_ao = h1e + mf.get_veff(cell, dm0)
fock = [
reduce(numpy.dot, (mo_coeff[k].T.conj(), fock_ao[k], mo_coeff[k]))
for k in range(nkpts)
]
foo = [fock[k][occidx[k][:, None], occidx[k]] for k in range(nkpts)]
fvv = [fock[k][viridx[k][:, None], viridx[k]] for k in range(nkpts)]
hdiag = [(fvv[k].diagonal().reshape(-1, 1) - foo[k].diagonal()) * 2
for k in range(nkpts)]
hdiag = numpy.hstack([x.ravel() for x in hdiag])
vresp1 = _gen_rhf_response(mf, singlet=False, hermi=1)
def hop_rhf2uhf(x1):
x1 = _unpack(x1, mo_occ)
dmvo = []
for k in range(nkpts):
# *2 for double occupancy
dm1 = reduce(numpy.dot, (orbv[k], x1[k] * 2, orbo[k].T.conj()))
dmvo.append(dm1 + dm1.T.conj())
dmvo = lib.asarray(dmvo)
v1ao = vresp1(dmvo)
x2 = [0] * nkpts
for k in range(nkpts):
x2[k] = numpy.einsum('ps,sq->pq', fvv[k], x1[k])
x2[k] -= numpy.einsum('ps,rp->rs', foo[k], x1[k])
x2[k] += reduce(numpy.dot, (orbv[k].T.conj(), v1ao[k], orbo[k]))
return numpy.hstack([x.ravel() for x in x2])
return hop_rhf2uhf, hdiag
def get_vind(self, mf):
singlet = self.singlet
cell = mf.cell
kpts = mf.kpts
mo_coeff = mf.mo_coeff
mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
nkpts = len(mo_occ)
nao, nmo = mo_coeff[0].shape
occidx = [numpy.where(mo_occ[k] == 2)[0] for k in range(nkpts)]
viridx = [numpy.where(mo_occ[k] == 0)[0] for k in range(nkpts)]
orbo = [mo_coeff[k][:, occidx[k]] for k in range(nkpts)]
orbv = [mo_coeff[k][:, viridx[k]] for k in range(nkpts)]
eai = _get_eai(mo_energy, mo_occ)
hdiag = numpy.hstack([x.ravel() for x in eai])
mem_now = lib.current_memory()[0]
max_memory = max(2000, self.max_memory * .8 - mem_now)
vresp = _gen_rhf_response(mf, singlet, hermi=0, max_memory=max_memory)
def vind(zs):
nz = len(zs)
z1s = [_unpack(z, mo_occ) for z in zs]
dmvo = numpy.empty((nz, nkpts, nao, nao), dtype=numpy.complex128)
for i in range(nz):
# *2 for double occupancy
dm1 = z1s[i] * 2
for k in range(nkpts):
dmvo[i, k] = reduce(numpy.dot,
(orbv[k], dm1[k], orbo[k].T.conj()))
v1ao = vresp(dmvo)
v1s = []
for i in range(nz):
dm1 = z1s[i]
for k in range(nkpts):
v1vo = reduce(numpy.dot,
(orbv[k].T.conj(), v1ao[i, k], orbo[k]))
v1vo += eai[k] * dm1[k]
v1s.append(v1vo.ravel())
return lib.asarray(v1s).reshape(nz, -1)
return vind, hdiag
