for i,d in enumerate(TM_3d_orbitals):
#These are the 3d orbitals we want to fill to get the correct symmetry
if ( ('xy' in aos[d]) or ('yz' in aos[d]) or ('z^2' in aos[d]) or ('x2-y2' in aos[d]) ):
print('We are singly filling this d-orbital: '+np.str(aos[d]) )
dm[0,d,d]=1
m.chkfile=el+basis+"_r"+str(r)+"_s"+str(S[run])+"_"+method+"_"+str(run)+".chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle=100
m = addons.remove_linear_dep_(m)
m.conv_tol=1e-6
#Only need an initial guess for CrO and CuO...
if (el=='Cr' or el=='Cu'):
total_energy=m.kernel(dm)
else:
total_energy=m.kernel()
#Compute the Mulliken orbital occupancies...
m.analyze()
assert(np.sum(m.mo_occ)==25)
#Once we get past the vdz basis, just read-in the existing chk file...
else:
##############################################################################################
if("U" in method):
if("HF" in method):
m=UHF(mol)
else:
m=UKS(mol)
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