mch.fcisolver.pspace_size = 550
mch.fcisolver.nroots = nroots
mch.fcisolver.spin = 0
mch.fcisolver.wfnsym = 'A'
mch.kernel(mo)
nmo = mch.ncore + mch.ncas
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb,
mch.mo_coeff[:, :nmo])
for nr in range(nroots):
rdm1, rdm2 = mch.fcisolver.make_rdm12(mch.ci[nr], mch.ncas, mch.nelecas)
rdm1, rdm2 = mcscf.addons._make_rdm12_on_mo(rdm1, rdm2, mch.ncore,
mch.ncas, nmo)
natocc, natorb = symm.eigh(-rdm1, orbsym)
#natocc, natorb = numpy.linalg.eigh(-rdm1)
for i, k in enumerate(numpy.argmax(abs(natorb), axis=0)):
if natorb[k, i] < 0:
natorb[:, i] *= -1
natorb = numpy.dot(mch.mo_coeff[:, :nmo], natorb)
natocc = -natocc
wfn_file = '_s%i.wfn' % nr
wfn_file = name + wfn_file
with open(wfn_file, 'w') as f2:
wfn_format.write_mo(f2, mol, natorb, mo_occ=natocc)
wfn_format.write_coeff(f2, mol, mch.mo_coeff[:, :nmo])
wfn_format.write_ci(f2,
mch.ci[nr],
mch.ncas,
mch.nelecas,
ncore=mch.ncore)
lib.logger.info(mf,'Write rdm1-rdm2 on MO basis to HDF5 file')
dic = {'rdm1':rdm1,
'rdm2':rdm2}
lib.chkfile.save(name+'.chk', 'pdm', dic)
natocc, natorb = numpy.linalg.eigh(-rdm1)
for i, k in enumerate(numpy.argmax(abs(natorb), axis=0)):
if natorb[k,i] < 0:
natorb[:,i] *= -1
natorb = numpy.dot(mc.mo_coeff[:,:nmo], natorb)
natocc = -natocc
wfn_file = name + '.wfn'
with open(wfn_file, 'w') as f2:
wfn_format.write_mo(f2, cell, natorb, mo_occ=natocc)
wfn_format.write_coeff(f2, cell, mc.mo_coeff[:,:nmo])
wfn_format.write_ci(f2, mc.ci, mc.ncas, mc.nelecas, ncore=mc.ncore)
#c = mc.mo_coeff[:,:nmo]
#s = cell.pbc_intor('cint1e_ovlp_sph')
#t = cell.pbc_intor('cint1e_kin_sph')
#h = mc.get_hcore()
#s = reduce(numpy.dot, (c.T,s,c))
#t = reduce(numpy.dot, (c.T,t,c))
#h = reduce(numpy.dot, (c.T,h,c))
#enuc = cell.energy_nuc()
#ekin = numpy.einsum('ij,ji->',t,rdm1)
#hcore = numpy.einsum('ij,ji->',h,rdm1)
#pop = numpy.einsum('ij,ji->',s,rdm1)
#print('Population : %s' % pop)
#print('Kinetic energy : %s' % ekin)
def run(uparam, tparam):
s = overlap(nsites)
h1 = hop(tparam, nsites, pbc)
eri = onsite(uparam, nsites)
mol = gto.Mole()
mol.nelectron = nelectrons
mol.verbose = 0
mol.spin = spin
mol.symmetry = 0
mol.charge = 0
mol.incore_anyway = True
mol.build()
mf = scf.RHF(mol)
mf = scf.addons.frac_occ(mf)
mf.verbose = 0
mf.conv_tol = 1e-8
mf.max_cycle = 150
mf.diis = True
mf.diis_space = 12
mf.get_hcore = lambda *args: h1
mf.get_ovlp = lambda *args: s
mf._eri = ao2mo.restore(8, eri, nsites)
mf.kernel()
mc = mcscf.CASCI(mf, nsites, nelectrons)
mc.verbose = 4
efci = mc.kernel()[0]
rdm1, rdm2 = mc.fcisolver.make_rdm12(mc.ci, mc.ncas, mc.nelecas)
rdm1, rdm2 = mcscf.addons._make_rdm12_on_mo(rdm1, rdm2, mc.ncore, mc.ncas,
nsites)
fs.write('%.7f %.7f ' % (-1.0 * uparam / tparam, efci))
wfn_file = 'h4_%.4f.wfn' % (-1.0 * uparam / tparam)
aom_file = 'h4_%.4f.wfn.aom' % (-1.0 * uparam / tparam)
edf_file = 'h4_%.4f.edf' % (-1.0 * uparam / tparam)
den2_file = 'h4_%.4f_2.den' % (-1.0 * uparam / tparam)
den4_file = 'h4_%.4f_4.den' % (-1.0 * uparam / tparam)
atms = []
atms.append(('H', 0.0, 1.0, 0.0))
atms.append(('H', 1.0, 1.0, 0.0))
atms.append(('H', 1.0, 0.0, 0.0))
atms.append(('H', 0.0, 0.0, 0.0))
mol = gto.Mole()
mol.nelectron = nelectrons
mol.verbose = 0
mol.spin = spin
mol.symmetry = 0
mol.charge = 0
mol.basis = 'sto-1g'
mol.atom = atms
mol.build()
nmo = mc.ncore + mc.ncas
natocc, natorb = numpy.linalg.eigh(-rdm1)
for i, k in enumerate(numpy.argmax(abs(natorb), axis=0)):
if natorb[k, i] < 0:
natorb[:, i] *= -1
natorb = numpy.dot(mc.mo_coeff[:, :nmo], natorb)
natocc = -natocc
with open(wfn_file, 'w') as f2:
wfn_format.write_mo(f2, mol, natorb, mo_occ=natocc)
wfn_format.write_coeff(f2, mol, mc.mo_coeff[:, :nmo])
wfn_format.write_ci_hubbard(f2,
mc.ci,
mc.ncas,
mc.nelecas,
ncore=mc.ncore)
with open(edf_file, 'w') as f2:
f2.write('0\n')
f2.write('%s\n' % (aom_file))
f2.write('%s\n' % (wfn_file))
f2.write('norecur\n')
f2.write('probcut 1d-3\n')
f2.write('ngroup 4\n')
f2.write('1 1\n')
f2.write('1 2\n')
f2.write('1 3\n')
f2.write('1 4\n')
f2.write('end\n')
with open(den2_file, 'w') as f2:
f2.write('0\n')
f2.write('%s\n' % (aom_file))
f2.write('%s\n' % (wfn_file))
f2.write('ngroup 2\n')
f2.write('1\n')
f2.write('2\n')
f2.write('end\n')
with open(den4_file, 'w') as f2:
f2.write('0\n')
f2.write('%s\n' % (aom_file))
f2.write('%s\n' % (wfn_file))
f2.write('ngroup 4\n')
f2.write('1\n')
f2.write('2\n')
f2.write('3\n')
f2.write('4\n')
f2.write('end\n')
with open(aom_file, 'w') as f2:
for k in range(nsites): # Over atoms == over primitives
f2.write("%5d <=== AOM within this center\n" % (k + 1))
ij = 0
for i in range(nsites):
for j in range(i + 1):
f2.write(' %16.10f' %
(mc.mo_coeff[k, i] * mc.mo_coeff[k, j]))
ij += 1
if (ij % 6 == 0):
f2.write("\n")
f2.write("\n")
rdm2 = rdm2 - numpy.einsum('ij,kl->ijkl', rdm1, rdm1)
rdm1 = reduce(numpy.dot, (mc.mo_coeff, rdm1, mc.mo_coeff.T))
rdm2 = numpy.dot(mc.mo_coeff, rdm2.reshape(nsites, -1))
rdm2 = numpy.dot(rdm2.reshape(-1, nsites), mc.mo_coeff.T)
rdm2 = rdm2.reshape(nsites, nsites, nsites, nsites).transpose(2, 3, 0, 1)
rdm2 = numpy.dot(mc.mo_coeff, rdm2.reshape(nsites, -1))
rdm2 = numpy.dot(rdm2.reshape(-1, nsites), mc.mo_coeff.T)
rdm2 = rdm2.reshape(nsites, nsites, nsites, nsites)
rdm2 = -rdm2
pairs2 = numpy.einsum('ijkl,ij,kl->ik', rdm2, s, s,
optimize=True) * 0.5 # XC
ia = 3
for ib in range(ia + 1):
if (ia == ib):
factor = 1.0
if (ia != ib):
factor = 2.0
fs.write('%.7f ' % (2 * factor * pairs2[ia, ib]))
fs.write('\n')
