def test_project_mo_r2r(self):
nao = mol.nao_2c()
c = numpy.random.random((nao*2,nao*2))
c = c + numpy.sin(c)*1j
c1 = addons.project_mo_r2r(mol, c, mol)
self.assertAlmostEqual(abs(c-c1).max(), 0, 12)
numpy.random.seed(15)
n2c = mol.nao_2c()
n4c = n2c * 2
mo1 = numpy.random.random((n4c,n4c)) + numpy.random.random((n4c,n4c))*1j
mo2 = addons.project_mo_r2r(mol, [mo1,mo1], mol_dz)
self.assertAlmostEqual(abs(mo2[0]).sum(), 2159.3715489514038, 11)
self.assertAlmostEqual(abs(mo2[1]).sum(), 2159.3715489514038, 11)
def fproj(mo):
#TODO: check if mo is GHF orbital
if project:
mo = addons.project_mo_r2r(chk_mol, mo, mol)
norm = numpy.einsum('pi,pi->i', mo.conj(), s.dot(mo))
mo /= numpy.sqrt(norm)
return mo
def fproj(mo):
#TODO: check if mo is GHF orbital
if project:
mo = addons.project_mo_r2r(chk_mol, mo, mol)
norm = numpy.einsum('pi,pi->i', mo.conj(), s.dot(mo))
mo /= numpy.sqrt(norm)
return mo
def test_project_dm_r2r(self):
nao = mol.nao_2c()
dm = numpy.random.random((nao*2,nao*2))
dm = dm + numpy.sin(dm)*1j
x1 = addons.project_dm_r2r(mol, dm, mol)
self.assertTrue(numpy.allclose(dm, x1))
numpy.random.seed(15)
n2c = mol.nao_2c()
n4c = n2c * 2
mo = numpy.random.random((n4c,10)) + numpy.random.random((n4c,10))*1j
mo1 = addons.project_mo_r2r(mol, mo, mol_dz)
dm = numpy.dot(mo, mo.T.conj())
dmref = numpy.dot(mo1, mo1.T.conj())
dm1 = addons.project_dm_r2r(mol, [dm,dm], mol_dz)
self.assertAlmostEqual(abs(dmref-dm1[0]).max(), 0, 11)
self.assertAlmostEqual(abs(dmref-dm1[1]).max(), 0, 11)
self.assertAlmostEqual(lib.finger(dm1[0]), -5.3701392643370607+15.484616570244016j, 11)
def init_guess_by_chkfile(mol, chkfile_name, project=True):
from pyscf.scf import addons
chk_mol, scf_rec = chkfile.load_scf(chkfile_name)
mo = scf_rec['mo_coeff']
mo_occ = scf_rec['mo_occ']
if numpy.iscomplexobj(mo[0]): # DHF
#TODO: check if mo is GHF orbital
if project:
dm = make_rdm1(addons.project_mo_r2r(chk_mol, mo, mol), mo_occ)
else:
dm = make_rdm1(mo, mo_occ)
else:
if mo[0].ndim == 1: # nr-RHF
dm = reduce(numpy.dot, (mo * mo_occ, mo.T))
else: # nr-UHF
dm = reduce(numpy.dot, (mo[0]*mo_occ[0], mo[0].T)) \
+ reduce(numpy.dot, (mo[1]*mo_occ[1], mo[1].T))
dm = _proj_dmll(chk_mol, dm, mol)
return dm
def init_guess_by_chkfile(mol, chkfile_name, project=True):
from pyscf.scf import addons
chk_mol, scf_rec = pyscf.scf.chkfile.load_scf(chkfile_name)
if numpy.iscomplexobj(scf_rec['mo_coeff']):
mo = scf_rec['mo_coeff']
mo_occ = scf_rec['mo_occ']
if project:
dm = make_rdm1(addons.project_mo_r2r(chk_mol, mo, mol), mo_occ)
else:
dm = make_rdm1(mo, mo_occ)
else:
if scf_rec['mo_coeff'].ndim == 2: # nr-RHF
mo = scf_rec['mo_coeff']
mo_occ = scf_rec['mo_occ']
dm = reduce(numpy.dot, (mo*mo_occ, mo.T))
else: # nr-UHF
mo = scf_rec['mo_coeff']
mo_occ = scf_rec['mo_occ']
dm = reduce(numpy.dot, (mo[0]*mo_occ[0], mo[0].T)) \
+ reduce(numpy.dot, (mo[1]*mo_occ[1], mo[1].T))
dm = _proj_dmll(chk_mol, dm, mol)
return dm
