def get_pop(s, mult):
nao = s.shape[1]
fock = numpy.zeros((nao, nao))
for ia in range(natm):
fock += mult[ia] * s[ia]
return fock
def get_cfock(h1e, s1e, vhf, dm, cycle=0, mf_diis=None):
fock = old_get_fock(h1e, s1e, vhf, dm, cycle, mf_diis)
fock -= get_pop(saom, mult)
return fock
diis_obj = scf.ADIIS()
diis_obj.diis_space = 24
diis_obj.diis_start_cycle = 14
# Guess
mf = scf.RHF(mol)
mf.verbose = 0
mf.kernel()
dm = mf.make_rdm1()
# Calc
mf = scf.RHF(mol) #.newton()
mf.conv_tol = 1e-6
mf.max_cycle = 120
mf.diis = diis_obj
old_get_fock = mf.get_fock
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")
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
# classes: CDIIS, ADIIS, EDIIS # mf.DIIS = scf.ADIIS mf.diis_space = 14 mf.run() mf.DIIS = scf.EDIIS mf.diis_space = 14 mf.run() # # 2. Overwrite the attribute mf.diis. In this approach, DIIS parameters # specified in the SCF object (mf.diis_space, mf.diis_file, ...) have no # effects. DIIS parameters need to be assigned to the diis object. # my_diis_obj = scf.ADIIS() my_diis_obj.space = 12 my_diis_obj.filename = 'o2_diis.h5' mf.diis = my_diis_obj mf.run() my_diis_obj = scf.EDIIS() my_diis_obj.space = 12 mf.diis = my_diis_obj mf.run() # # By creating an DIIS object and assigning it to the attribute mf.diis, we can # restore SCF iterations from an existed SCF calculation (see also the example # 14-restart.py) #
if __name__ == '__main__':
from pyscf import gto, scf, mcscf, fci, lo, ci, cc, lib
from pyscf.scf import ROHF, ROKS, UHF, UKS, addons
chkfile = '../ub3lyp_full/Cuvtz_r1.725_s1_UB3LYP_0.chk'
mol = lib.chkfile.load_mol(chkfile)
mol.verbose = 4
mf = UKS(mol)
mf.__dict__.update(lib.chkfile.load(chkfile, 'scf'))
mf.xc = 'B3LYP'
mf.max_cycle = 100
mf = addons.remove_linear_dep_(mf)
mf.conv_tol = 1e-5
mf.diis = scf.ADIIS()
#3dpi - 2ppi constraint
'''
id0 = list(mol.search_ao_label('Cu 3dyz')) + list(mol.search_ao_label('Cu 3dxz'))
id1 = mol.search_ao_label('Cu 4s')
orbital_indices = [[id0[0],id0[0]],[id1[0],id1[0]]]
spin_labels = [[0,1],[0,1]]
nelec_required = [1.,0.3]
mf.chkfile = 'Cuvtz_r1.725_s1_UB3LYP_0c.chk'
mf.irrep_nelec = {'A1':(5,5),'E1x':(3,3),'E1y':(3,2),'E2x':(1,1),'E2y':(1,1)}
'''
#3dz2 - 2ppi
'''
id0 = list([26])