O_2s_orbitals.append(i)
#Find the O 2p labels
if (('2p' in x) and ('O' in x)):
O_2p_orbitals.append(i)
#There should be 5 3d TM orbitals. Let's check this!
assert len(TM_3d_orbitals)==5
##############################################################################################
if("U" in method):
if("HF" in method):
m=UHF(mol)
else:
m=UKS(mol)
m.xc=method[1:]
else:
if(method=="ROHF"):
m=ROHF(mol)
else:
m=ROKS(mol)
m.xc=method
##############################################################################################
dm=np.zeros(m.init_guess_by_minao().shape)
#The 3s is always doubly-occupied for the TM atom
for s in TM_3s_orbitals:
for spin in [0,1]:
dm[spin,s,s]=1
def init_density(self,
in_dmat=None,
scf_obj=None,
env_method=None,
kpts=None):
"""
Initializes the periodic subsystem density
Parameters
----------
in_dmat : ndarray, optional
New subsystem density matrix (default is None).
scf_obj : pyscf:pbc:scf object, optional
The PySCF subsystem object (default is None).
env_method : str, optional
Subsystem environment energy method (default is None).
kpts : ndarray, optional
Kpoints to use in calculation (default is None).
Returns
-------
dmat : ndarray
The new / guessed density matrix
"""
import numpy as np
import pyscf
from pyscf.scf import RKS, RHF, ROKS, ROHF, UKS, UHF
if in_dmat is not None:
return in_dmat
if scf_obj is None: scf_obj = self.env_scf
if env_method is None: env_method = self.env_method
if kpts is None: kpts = self.kpts
nkpts = len(kpts)
nao = scf_obj.cell.nao_nr()
dmat = np.zeros((2, nkpts, nao, nao))
mol = scf_obj.cell.to_mol()
mol.verbose = 0
if self.unrestricted:
if env_method in ('hf', 'hartree-fock'):
mf = UHF(mol)
else:
mf = UKS(mol)
mf.xc = env_method
mf.kernel()
dtemp = mf.make_rdm1()
elif mol.spin != 0:
if env_method in ('hf', 'hartree-fock'):
mf = ROHF(mol)
else:
mf = ROKS(mol)
mf.xc = env_method
mf.kernel()
dtemp = mf.make_rdm1()
else:
if env_method in ('hf', 'hartree-fock'):
mf = RHF(mol)
else:
mf = RKS(mol)
mf.xc = env_method
mf.kernel()
dtemp = mf.make_rdm1() / 2.0
dtemp = [dtemp, dtemp]
for k in range(nkpts):
dmat[0, k] = dtemp[0]
dmat[1, k] = dtemp[0]
return dmat