#Always doubly-occupy the 3p orbitals for the TM atom
for p in TM_3p_orbitals:
for s in [0,1]:
dm[s,p,p]=1
#Control the 3d occupancy for CrO...
if (el=='Cr'):
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)
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
if basis=='vdz':
#m=m.newton()
m.chkfile= '3d8_vdz.chk' #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-5
m.diis=scf.ADIIS()
total_energy=m.kernel()
#Compute the Mulliken orbital occupancies...
m.analyze()
#m.stability(external=True)
assert(np.sum(m.mo_occ)==25)
#Once we get past the vdz basis, just read-in the existing chk file...
else:
dm= m.from_chk('3d8_vdz.chk') #m.from_chk(el+'vdz'+"_r"+str(r)+"_s"+str(S[run])+"_"+method+"_"+str(run)+".chk")
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
if basis=='vdz':
#m=m.newton()
m.chkfile=el+basis+"_r"+str(r)+"_s"+str(S)+"_"+method+"_"+str(run)+"mirror.chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle=100
m = addons.remove_linear_dep_(m)
m.conv_tol=1e-5
m.diis=scf.ADIIS()
total_energy=m.kernel()
#Compute the Mulliken orbital occupancies...
m.analyze()
#m.stability(external=True)
assert(np.sum(m.mo_occ)==25)
#Once we get past the vdz basis, just read-in the existingmirror.chk file...
else:
dm=m.from_chk(el+'vdz'+"_r"+str(r)+"_s"+str(S)+"_"+method+"_"+str(run)+"mirror.chk")
#Control the 3d occupancy for CrO...
if (el == 'Cr'):
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) + "_c" + str(charge) + "_s" + str(
mol.spin
) + "_" + method + "_" + run + ".chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle = 100
m = addons.remove_linear_dep_(m)
#m.direct_scf_tol=1e-5
m.conv_tol = 1e-6
#m.level_shift_factor=0.1
#m=scf.newton(m)
#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()