def run_core_hole(xyz,
basis,
charge=0,
multiplicity=1,
conv_tol=1e-12,
conv_tol_grad=1e-8,
max_iter=150):
mol = gto.M(
atom=xyz,
basis=basis,
unit="Bohr",
# spin in the pyscf world is 2S
spin=multiplicity - 1,
charge=charge,
# Disable commandline argument parsing in pyscf
parse_arg=False,
dump_input=False,
verbose=0,
)
# First normal run
mf = scf.UHF(mol)
mf.conv_tol = conv_tol
mf.conv_tol_grad = conv_tol_grad
mf.max_cycle = max_iter
# since we want super tight convergence for tests,
# tweak the options for non-RHF systems
if multiplicity != 1:
mf.max_cycle += 500
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf = scf.addons.frac_occ(mf)
mf.kernel()
# make beta core hole
mo0 = tuple(c.copy() for c in mf.mo_coeff)
occ0 = tuple(o.copy() for o in mf.mo_occ)
occ0[1][0] = 0.0
dm0 = mf.make_rdm1(mo0, occ0)
# Run second SCF with MOM
mf_chole = scf.UHF(mol)
scf.addons.mom_occ_(mf_chole, mo0, occ0)
mf_chole.conv_tol = conv_tol
mf_chole.conv_tol_grad = conv_tol_grad
mf_chole.max_cycle += 500
mf_chole.diis = scf.EDIIS()
mf_chole.diis_space = 3
mf_chole.kernel(dm0)
return mf_chole
def run_hf(xyz,
basis,
charge=0,
multiplicity=1,
conv_tol=1e-12,
conv_tol_grad=1e-8,
max_iter=150):
mol = gto.M(
atom=xyz,
basis=basis,
unit="Bohr",
# spin in the pyscf world is 2S
spin=multiplicity - 1,
charge=charge,
# Disable commandline argument parsing in pyscf
parse_arg=False,
dump_input=False,
verbose=0,
)
mf = scf.HF(mol)
mf.conv_tol = conv_tol
mf.conv_tol_grad = conv_tol_grad
mf.max_cycle = max_iter
# since we want super tight convergence for tests,
# tweak the options for non-RHF systems
if multiplicity != 1:
mf.max_cycle += 500
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf = scf.addons.frac_occ(mf)
mf.kernel()
return mf
def run_scf(self):
fn = "cn_sto3g.hdf5"
if os.path.isfile(fn):
return fn
mol = gto.M(
atom="""
C 0 0 0
N 0 0 2.2143810738114829
""",
spin=1,
basis='sto-3g',
unit="Bohr",
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-11
mf.conv_tol_grad = 1e-10
mf.diis = scf.EDIIS()
mf.diis_space = 5
mf.max_cycle = 500
mf.kernel()
return atd.dump_pyscf(mf, fn)
## ---------------------------------------------------------------------
import sys
from pyscf import gto, scf
from static_data import xyz
from os.path import dirname, join
sys.path.insert(0, join(dirname(__file__), "adcc-testdata"))
import adcctestdata as atd # noqa: E402
# Run SCF in pyscf and converge super-tight using an EDIIS
mol = gto.M(atom=xyz["h2o"], basis='def2-tzvp', unit="Bohr")
mf = scf.RHF(mol)
mf.conv_tol = 1e-13
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 500
mf.kernel()
h5f = atd.dump_pyscf(mf, "h2o_def2tzvp_hfdata.hdf5")
# Store configuration parameters for interesting cases to generate
# reference data for. The data is stored as a stringified dict.
h5f["reference_cases"] = str({
"gen": {},
"cvs": {
"core_orbitals": 1
},
})
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)
#
mf = mol.RKS()
mf.diis = scf.ADIIS().restore('h2o_diis.h5')
mf.run()
