def parameters(cls, ground_state_density=None, **kwargs):
if ground_state_density is None or ground_state_density == "mp2":
return CtxMap() # No work needed here
elif ground_state_density not in ["mp3", "dyson"]:
raise ValueError("Unrecognised value for "
f"ground_state_density: {ground_state_density}")
adc_variant = kwargs.get("adc_variant", [])
if adc_variant != []:
raise ValueError("Right now Dyson-expansion method only works for "
"ADC without special variants.")
params = CtxMap({"iterated_density": "1"})
tdem = params.submap("iterated_density")
# Choose some hard-coded parameters for the density iterations
tdem["direct"] = "0"
tdem["convergence"] = str(kwargs.get("conv_tol", 1e-6) / 100)
tdem["maxiter"] = "1000"
# TODO Also needs m_n6_prereq_im.insert("oovv");
if ground_state_density == "mp3":
tdem["order"] = "3"
else:
tdem["order"] = "3+"
return params
def parameters(cls, **kwargs):
return CtxMap({
"mp2": "1",
"mp2/opdm": "1", # Note: This is always needed
"mp2/prop": "1",
"mp2/prop/dipole": "1",
"mp2/prop/rsq": "0"
})
def parameters(cls, **kwargs):
adc_variant = kwargs.get("adc_variant", [])
# Determine the variant string
variant = cls.name
if variant == "adc2":
variant = "adc2s"
if "ri" in adc_variant:
variant = "ri_" + variant
if "sos" in adc_variant:
variant = "sos_" + variant
if "cvs" in adc_variant:
variant = "cvs_" + variant
params = CtxMap({"adc_pp": "1"})
params["adc_pp/" + variant] = "1"
cls.add_common_adc_params_to(params.submap("adc_pp/" + variant),
**kwargs)
return params
def parameters(cls, **kwargs):
adc_variant = kwargs.get("adc_variant", [])
if adc_variant:
raise ValueError("Right now IP-ADC has no variants implemented.")
# Determine the variant string
assert cls.name[0:2] == "ip"
variant = cls.name[2:]
# TODO Stuff in PP adc tree
# if "ri" in adc_variant:
# variant = "ri_" + variant
# if "sos" in adc_variant:
# variant = "sos_" + variant
# if "cvs" in adc_variant:
# variant = "cvs_" + variant
params = CtxMap({"adc_ip": "1"})
params["adc_ip/" + variant] = "1"
cls.add_common_adc_params_to(params.submap("adc_ip/" + variant),
**kwargs)
return params
def parameters(cls, **kwargs):
return CtxMap({
"gen_prereq/pi3": "1",
"gen_prereq/pi4": "1",
"gen_prereq/pi5": "1",
})
def parameters(cls, **kwargs):
return CtxMap({"mp1": "1"}) # "1" == true
def parameters(cls, **kwargs):
return CtxMap({
"hf/prop": "1",
"hf/prop/dipole": "1",
"hf/prop/rsq": "0"
})
def parameters(cls, **kwargs):
return CtxMap({"mp3": "1"})
def parameters(cls, **kwargs):
return CtxMap({"gen_prereq/pib": "1"})