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# Psi4: an open-source quantum chemistry software package
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# Copyright (c) 2007-2022 The Psi4 Developers.
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import math
from functools import partial
from typing import Callable, Optional, Union
import logging
import numpy as np
from psi4 import core
from psi4.driver.p4util.exceptions import ValidationError
nppp = partial(np.array_str, max_line_width=120, precision=8, suppress_small=True) # when safe, "from psi4.driver import nppp"
from psi4.driver.aliases import sherrill_gold_standard, allen_focal_point
logger = logging.getLogger(__name__)
_zeta_val2sym = {k + 2: v for k, v in enumerate('dtq5678')}
Extrapolatable = Union[float, core.Matrix, core.Vector]
[docs]def xtpl_highest_1(functionname: str, zHI: int, valueHI: Extrapolatable, verbose: int = 1, **kwargs) -> Extrapolatable:
r"""Scheme for total or correlation energies with a single basis or the highest
zeta-level among an array of bases. Used by :py:func:`~psi4.driver.cbs`.
Parameters
----------
functionname
Name of the CBS component (e.g., 'mp2') used in summary printing.
zHI
Zeta-level, only used for printing.
valueHI
Energy, gradient, or Hessian value at the basis set.
verbose
Controls volume of printing.
Returns
-------
float or ~numpy.ndarray
Returns :math:`E_{total}^{\infty}` which is equal to valueHI.
Eponymous function applied to input zetas and values; type from `valueHI`.
Notes
-----
.. math:: E_{total}^X = E_{total}^{\infty}
Examples
--------
>>> # [1] Fancy way to get HF/cc-pCVQZ
>>> psi4.energy('cbs', scf_wfn='hf', scf_basis='cc-pcvqz', scf_scheme='xtpl_highest_1')
"""
if isinstance(valueHI, float):
if verbose:
# Output string with extrapolation parameters
cbsscheme = ''
cbsscheme += f"""\n ==> {functionname.upper()} <==\n\n"""
cbsscheme += f""" HI-zeta ({zHI}) Energy: {valueHI: 16.12f}\n"""
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return valueHI
elif isinstance(valueHI, np.ndarray):
if verbose > 2:
cbsscheme = f"""\n ==> {functionname.upper()} <==\n\n"""
cbsscheme += f""" HI-zeta ({zHI}) Data\n"""
cbsscheme += nppp(valueHI)
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return valueHI
[docs]def scf_xtpl_helgaker_2(functionname: str, zLO: int, valueLO: Extrapolatable, zHI: int, valueHI: Extrapolatable, verbose: int = 1, alpha: Optional[float] = None) -> Extrapolatable:
r"""Extrapolation scheme using exponential form for reference energies with two adjacent
zeta-level bases. Used by :py:func:`~psi4.driver.cbs`.
Parameters
----------
functionname
Name of the CBS component (e.g., 'HF') used in summary printing.
zLO
Zeta number of the smaller basis set in 2-point extrapolation.
valueLO
Energy, gradient, or Hessian value at the smaller basis set in 2-point
extrapolation.
zHI
Zeta number of the larger basis set in 2-point extrapolation.
Must be `zLO + 1`.
valueHI
Energy, gradient, or Hessian value at the larger basis set in 2-point
extrapolation.
verbose
Controls volume of printing.
alpha
Fitted 2-point parameter. Overrides the default :math:`\alpha = 1.63`
Returns
-------
float or ~numpy.ndarray
Eponymous function applied to input zetas and values; type from `valueLO`.
Notes
-----
The extrapolation is calculated according to [1]_:
:math:`E_{total}^X = E_{total}^{\infty} + \beta e^{-\alpha X}, \alpha = 1.63`
References
----------
.. [1] Halkier, Helgaker, Jorgensen, Klopper, & Olsen, Chem. Phys. Lett. 302 (1999) 437-446,
DOI: 10.1016/S0009-2614(99)00179-7
Examples
--------
>>> # [1] Hartree-Fock extrapolation
>>> psi4.energy('cbs', scf_wfn='hf', scf_basis='cc-pV[DT]Z', scf_scheme='scf_xtpl_helgaker_2')
"""
if type(valueLO) != type(valueHI):
raise ValidationError(
f"scf_xtpl_helgaker_2: Inputs must be of the same datatype! ({type(valueLO)}, {type(valueHI)})")
if alpha is None:
alpha = 1.63
beta_division = 1 / (math.exp(-1 * alpha * zLO) * (math.exp(-1 * alpha) - 1))
beta_mult = math.exp(-1 * alpha * zHI)
if isinstance(valueLO, float):
beta = (valueHI - valueLO) * beta_division
value = valueHI - beta * beta_mult
if verbose:
# Output string with extrapolation parameters
cbsscheme = ''
cbsscheme += """\n ==> Helgaker 2-point exponential SCF extrapolation for method: %s <==\n\n""" % (
functionname.upper())
cbsscheme += """ LO-zeta (%s) Energy: % 16.12f\n""" % (str(zLO), valueLO)
cbsscheme += """ HI-zeta (%s) Energy: % 16.12f\n""" % (str(zHI), valueHI)
cbsscheme += """ Alpha (exponent) Value: % 16.12f\n""" % (alpha)
cbsscheme += """ Beta (coefficient) Value: % 16.12f\n\n""" % (beta)
name_str = "%s/(%s,%s)" % (functionname.upper(), _zeta_val2sym[zLO].upper(), _zeta_val2sym[zHI].upper())
cbsscheme += """ @Extrapolated """
cbsscheme += name_str + ':'
cbsscheme += " " * (18 - len(name_str))
cbsscheme += """% 16.12f\n\n""" % value
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
elif isinstance(valueLO, np.ndarray):
beta = (valueHI - valueLO) * beta_division
value = valueHI - beta * beta_mult
if verbose > 2:
cbsscheme = f"""\n ==> Helgaker 2-point exponential SCF extrapolation for method: {functionname.upper()} <==\n"""
cbsscheme += f"""\n LO-zeta ({zLO}) Data\n"""
cbsscheme += nppp(valueLO)
cbsscheme += f"""\n HI-zeta ({zHI}) Data\n"""
cbsscheme += nppp(valueHI)
cbsscheme += f"""\n Alpha (exponent) Value: {alpha:16.8f}"""
cbsscheme += f"""\n Beta Data\n"""
cbsscheme += nppp(beta)
cbsscheme += f"""\n Extrapolated Data\n"""
cbsscheme += nppp(value)
cbsscheme += "\n"
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
else:
raise ValidationError(f"scf_xtpl_helgaker_2: datatype is not recognized '{type(valueLO)}'.")
[docs]def scf_xtpl_truhlar_2(functionname: str, zLO: int, valueLO: Extrapolatable, zHI: int, valueHI: Extrapolatable, verbose: int = 1, alpha: Optional[float] = None) -> Extrapolatable:
r"""Extrapolation scheme using power form for reference energies with two adjacent
zeta-level bases. Used by :py:func:`~psi4.driver.cbs`.
Parameters
----------
functionname
Name of the CBS component (e.g., 'HF') used in summary printing.
zLO
Zeta number of the smaller basis set in 2-point extrapolation.
valueLO
Energy, gradient, or Hessian value at the smaller basis set in 2-point
extrapolation.
zHI
Zeta number of the larger basis set in 2-point extrapolation
Must be `zLO + 1`.
valueHI
Energy, gradient, or Hessian value at the larger basis set in 2-point
extrapolation.
verbose
Controls volume of printing.
alpha
Overrides the default :math:`\alpha = 3.4`
Returns
-------
float or ~numpy.ndarray
Eponymous function applied to input zetas and values; type from `valueLO`.
Notes
-----
The extrapolation is calculated according to [2]_:
:math:`E_{total}^X = E_{total}^{\infty} + \beta X^{-\alpha}, \alpha = 3.4`
References
----------
.. [2] Truhlar, Chem. Phys. Lett. 294 (1998) 45-48,
DOI: 10.1016/S0009-2614(98)00866-5
"""
if type(valueLO) != type(valueHI):
raise ValidationError(
f"scf_xtpl_truhlar_2: Inputs must be of the same datatype! ({type(valueLO)}, {type(valueHI)})")
if alpha is None:
alpha = 3.40
beta_division = 1 / (zHI**(-1 * alpha) - zLO**(-1 * alpha))
beta_mult = zHI**(-1 * alpha)
if isinstance(valueLO, float):
beta = (valueHI - valueLO) * beta_division
value = valueHI - beta * beta_mult
if verbose:
# Output string with extrapolation parameters
cbsscheme = ''
cbsscheme += """\n ==> Truhlar 2-point power form SCF extrapolation for method: %s <==\n\n""" % (
functionname.upper())
cbsscheme += """ LO-zeta (%s) Energy: % 16.12f\n""" % (str(zLO), valueLO)
cbsscheme += """ HI-zeta (%s) Energy: % 16.12f\n""" % (str(zHI), valueHI)
cbsscheme += """ Alpha (exponent) Value: % 16.12f\n""" % (alpha)
cbsscheme += """ Beta (coefficient) Value: % 16.12f\n\n""" % (beta)
name_str = "%s/(%s,%s)" % (functionname.upper(), _zeta_val2sym[zLO].upper(), _zeta_val2sym[zHI].upper())
cbsscheme += """ @Extrapolated """
cbsscheme += name_str + ':'
cbsscheme += " " * (18 - len(name_str))
cbsscheme += """% 16.12f\n\n""" % value
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
elif isinstance(valueLO, np.ndarray):
beta = (valueHI - valueLO) * beta_division
value = valueHI - beta * beta_mult
if verbose > 2:
cbsscheme = f"""\n ==> Truhlar 2-point power SCF extrapolation for method: {functionname.upper()} <==\n"""
cbsscheme += f"""\n LO-zeta ({zLO}) Data\n"""
cbsscheme += nppp(valueLO)
cbsscheme += f"""\n HI-zeta ({zHI}) Data\n"""
cbsscheme += nppp(valueHI)
cbsscheme += f"""\n Alpha (exponent) Value: {alpha:16.8f}"""
cbsscheme += f"""\n Beta Data\n"""
cbsscheme += nppp(beta)
cbsscheme += f"""\n Extrapolated Data\n"""
cbsscheme += nppp(value)
cbsscheme += "\n"
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
else:
raise ValidationError(f"scf_xtpl_truhlar_2: datatype is not recognized '{type(valueLO)}'.")
[docs]def scf_xtpl_karton_2(functionname: str, zLO: int, valueLO: Extrapolatable, zHI: int, valueHI: Extrapolatable, verbose: int = 1, alpha: Optional[float] = None) -> Extrapolatable:
r"""Extrapolation scheme using root-power form for reference energies with two adjacent
zeta-level bases. Used by :py:func:`~psi4.driver.cbs`.
Parameters
----------
functionname
Name of the CBS component (e.g., 'HF') used in summary printing.
zLO
Zeta number of the smaller basis set in 2-point extrapolation.
valueLO
Energy, gradient, or Hessian value at the smaller basis set in 2-point
extrapolation.
zHI
Zeta number of the larger basis set in 2-point extrapolation
Must be `zLO + 1`.
valueHI
Energy, gradient, or Hessian value at the larger basis set in 2-point
extrapolation.
verbose
Controls volume of printing.
alpha
Overrides the default :math:`\alpha = 6.3`
Returns
-------
float or ~numpy.ndarray
Eponymous function applied to input zetas and values; type from `valueLO`.
Notes
-----
The extrapolation is calculated according to [3]_:
:math:`E_{total}^X = E_{total}^{\infty} + \beta e^{-\alpha\sqrt{X}}, \alpha = 6.3`
References
----------
.. [3] Karton, Martin, Theor. Chem. Acc. 115 (2006) 330-333,
DOI: 10.1007/s00214-005-0028-6
"""
if type(valueLO) != type(valueHI):
raise ValidationError(
f"scf_xtpl_karton_2: Inputs must be of the same datatype! ({type(valueLO)}, {type(valueHI)})")
if alpha is None:
alpha = 6.30
# prior to April 2022, this wrong expression was used
# beta_division = 1 / (math.exp(-1 * alpha) * (math.exp(math.sqrt(zHI)) - math.exp(math.sqrt(zLO))))
beta_division = 1 / (math.exp(-1 * alpha * math.sqrt(zHI)) - math.exp(-1 * alpha * math.sqrt(zLO)))
beta_mult = math.exp(-1 * alpha * math.sqrt(zHI))
if isinstance(valueLO, float):
beta = (valueHI - valueLO) * beta_division
value = valueHI - beta * beta_mult
if verbose:
# Output string with extrapolation parameters
cbsscheme = ''
cbsscheme += """\n ==> Karton 2-point power form SCF extrapolation for method: %s <==\n\n""" % (
functionname.upper())
cbsscheme += """ LO-zeta (%s) Energy: % 16.12f\n""" % (str(zLO), valueLO)
cbsscheme += """ HI-zeta (%s) Energy: % 16.12f\n""" % (str(zHI), valueHI)
cbsscheme += """ Alpha (exponent) Value: % 16.12f\n""" % (alpha)
cbsscheme += """ Beta (coefficient) Value: % 16.12f\n\n""" % (beta)
name_str = "%s/(%s,%s)" % (functionname.upper(), _zeta_val2sym[zLO].upper(), _zeta_val2sym[zHI].upper())
cbsscheme += """ @Extrapolated """
cbsscheme += name_str + ':'
cbsscheme += " " * (18 - len(name_str))
cbsscheme += """% 16.12f\n\n""" % value
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
elif isinstance(valueLO, np.ndarray):
beta = (valueHI - valueLO) * beta_division
value = valueHI - beta * beta_mult
if verbose > 2:
cbsscheme = f"""\n ==> Karton 2-point power SCF extrapolation for method: {functionname.upper()} <==\n"""
cbsscheme += f"""\n LO-zeta ({zLO}) Data\n"""
cbsscheme += nppp(valueLO)
cbsscheme += f"""\n HI-zeta ({zHI}) Data\n"""
cbsscheme += nppp(valueHI)
cbsscheme += f"""\n Alpha (exponent) Value: {alpha:16.8f}"""
cbsscheme += f"""\n Beta Data\n"""
cbsscheme += nppp(beta)
cbsscheme += f"""\n Extrapolated Data\n"""
cbsscheme += nppp(value)
cbsscheme += "\n"
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
else:
raise ValidationError(f"scf_xtpl_Karton_2: datatype is not recognized '{type(valueLO)}'.")
[docs]def scf_xtpl_helgaker_3(functionname: str, zLO: int, valueLO: Extrapolatable, zMD: int, valueMD: Extrapolatable, zHI: int, valueHI: Extrapolatable, verbose: int = 1, alpha: Optional[float] = None) -> Extrapolatable:
r"""Extrapolation scheme for reference energies with three adjacent zeta-level bases.
Used by :py:func:`~psi4.driver.cbs`.
Parameters
----------
functionname
Name of the CBS component (e.g., 'HF') used in summary printing.
zLO
Zeta number of the smaller basis set in 3-point extrapolation.
valueLO
Energy, gradient, or Hessian value at the smaller basis set in 3-point
extrapolation.
zMD
Zeta number of the medium basis set in 3-point extrapolation.
Must be `zLO + 1`.
valueMD
Energy, gradient, or Hessian value at the medium basis set in 3-point
extrapolation.
zHI
Zeta number of the larger basis set in 3-point extrapolation.
Must be `zLO + 2`.
valueHI
Energy, gradient, or Hessian value at the larger basis set in 3-point
extrapolation.
verbose
Controls volume of printing.
alpha
Not used.
Returns
-------
float or ~numpy.ndarray
Eponymous function applied to input zetas and values; type from `valueLO`.
Notes
-----
The extrapolation is calculated according to [4]_:
:math:`E_{total}^X = E_{total}^{\infty} + \beta e^{-\alpha X}, \alpha = 3.0`
References
----------
.. [4] Halkier, Helgaker, Jorgensen, Klopper, & Olsen, Chem. Phys. Lett. 302 (1999) 437-446,
DOI: 10.1016/S0009-2614(99)00179-7
Examples
--------
>>> # [1] Hartree-Fock extrapolation
>>> psi4.energy('cbs', scf_wfn='hf', scf_basis='cc-pV[DTQ]Z', scf_scheme='scf_xtpl_helgaker_3')
"""
if (type(valueLO) != type(valueMD)) or (type(valueMD) != type(valueHI)):
raise ValidationError(
f"scf_xtpl_helgaker_3: Inputs must be of the same datatype! ({type(valueLO)}, {type(valueMD)}, {type(valueHI)})"
)
if isinstance(valueLO, float):
ratio = (valueHI - valueMD) / (valueMD - valueLO)
alpha = -1 * math.log(ratio)
beta = (valueHI - valueMD) / (math.exp(-1 * alpha * zMD) * (ratio - 1))
value = valueHI - beta * math.exp(-1 * alpha * zHI)
if verbose:
# Output string with extrapolation parameters
cbsscheme = ''
cbsscheme += """\n ==> Helgaker 3-point SCF extrapolation for method: %s <==\n\n""" % (
functionname.upper())
cbsscheme += """ LO-zeta (%s) Energy: % 16.12f\n""" % (str(zLO), valueLO)
cbsscheme += """ MD-zeta (%s) Energy: % 16.12f\n""" % (str(zMD), valueMD)
cbsscheme += """ HI-zeta (%s) Energy: % 16.12f\n""" % (str(zHI), valueHI)
cbsscheme += """ Alpha (exponent) Value: % 16.12f\n""" % (alpha)
cbsscheme += """ Beta (coefficient) Value: % 16.12f\n\n""" % (beta)
name_str = "%s/(%s,%s,%s)" % (functionname.upper(), _zeta_val2sym[zLO].upper(), _zeta_val2sym[zMD].upper(),
_zeta_val2sym[zHI].upper())
cbsscheme += """ @Extrapolated """
cbsscheme += name_str + ':'
cbsscheme += " " * (18 - len(name_str))
cbsscheme += """% 16.12f\n\n""" % value
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
elif isinstance(valueLO, np.ndarray):
nonzero_mask = np.abs(valueHI) > 1.e-14
top = (valueHI - valueMD)[nonzero_mask]
bot = (valueMD - valueLO)[nonzero_mask]
ratio = top / bot
alpha = -1 * np.log(np.abs(ratio))
beta = top / (np.exp(-1 * alpha * zMD) * (ratio - 1))
np_value = valueHI.copy()
np_value[nonzero_mask] -= beta * np.exp(-1 * alpha * zHI)
np_value[~nonzero_mask] = 0.0
if verbose > 2:
cbsscheme = f"""\n ==> Helgaker 3-point power SCF extrapolation for method: {functionname.upper()} <==\n"""
cbsscheme += f"""\n LO-zeta ({zLO}) Data\n"""
cbsscheme += nppp(valueLO)
cbsscheme += f"""\n MD-zeta ({zMD}) Data\n"""
cbsscheme += nppp(valueMD)
cbsscheme += f"""\n HI-zeta ({zHI}) Data\n"""
cbsscheme += nppp(valueHI)
cbsscheme += f"""\n Alpha Data\n"""
cbsscheme += nppp(alpha)
cbsscheme += f"""\n Beta Data\n"""
cbsscheme += nppp(beta)
cbsscheme += f"""\n Extrapolated Data\n"""
cbsscheme += nppp(np_value)
cbsscheme += "\n"
core.print_out(cbsscheme)
logger.debug(cbsscheme)
## Build and set from numpy routines
#value = core.Matrix(*valueHI.shape)
#value_view = np.asarray(value)
#value_view[:] = np_value
#return value
return np_value
else:
raise ValidationError(f"scf_xtpl_helgaker_3: datatype is not recognized '{type(valueLO)}'.")
[docs]def corl_xtpl_helgaker_2(functionname: str, zLO: int, valueLO: Extrapolatable, zHI: int, valueHI: Extrapolatable, verbose: int = 1, alpha: Optional[float] = None) -> Extrapolatable:
r"""Extrapolation scheme for correlation energies with two adjacent zeta-level bases.
Used by :py:func:`~psi4.driver.cbs`.
Parameters
----------
functionname
Name of the CBS component (e.g., 'MP2') used in summary printing.
zLO
Zeta number of the smaller basis set in 2-point extrapolation.
valueLO
Energy, gradient, or Hessian value at the smaller basis set in 2-point
extrapolation.
zHI
Zeta number of the larger basis set in 2-point extrapolation.
Must be `zLO + 1`.
valueHI
Energy, gradient, or Hessian value at the larger basis set in 2-point
extrapolation.
verbose
Controls volume of printing.
alpha
Overrides the default :math:`\alpha = 3.0`
Returns
-------
float or ~numpy.ndarray
Eponymous function applied to input zetas and values; type from `valueLO`.
Notes
-----
The extrapolation is calculated according to [5]_:
:math:`E_{corl}^X = E_{corl}^{\infty} + \beta X^{-alpha}`
References
----------
.. [5] Halkier, Helgaker, Jorgensen, Klopper, Koch, Olsen, & Wilson,
Chem. Phys. Lett. 286 (1998) 243-252,
DOI: 10.1016/S0009-2614(99)00179-7
Examples
--------
>>> # [1] CISD extrapolation
>>> energy('cbs', corl_wfn='cisd', corl_basis='cc-pV[DT]Z', corl_scheme='corl_xtpl_helgaker_2')
"""
if type(valueLO) != type(valueHI):
raise ValidationError(
f"corl_xtpl_helgaker_2: Inputs must be of the same datatype! ({type(valueLO)}, {type(valueHI)})")
if alpha is None:
alpha = 3.0
if isinstance(valueLO, float):
value = (valueHI * zHI**alpha - valueLO * zLO**alpha) / (zHI**alpha - zLO**alpha)
beta = (valueHI - valueLO) / (zHI**(-alpha) - zLO**(-alpha))
final = value
if verbose:
# Output string with extrapolation parameters
cbsscheme = f"""\n\n ==> Helgaker 2-point correlated extrapolation for method: {functionname.upper()} <==\n\n"""
cbsscheme += """ LO-zeta (%s) Energy: % 16.12f\n""" % (str(zLO), valueLO)
cbsscheme += """ HI-zeta (%s) Energy: % 16.12f\n""" % (str(zHI), valueHI)
cbsscheme += """ Alpha (exponent) Value: % 16.12f\n""" % alpha
cbsscheme += f""" Beta (coefficient) Value: {beta: 16.12f}\n\n"""
cbsscheme += """ Extrapolated Energy: % 16.12f\n\n""" % value
# Note that in energy-only days, this used to print SCF and Correlation, not Total, Energy
name_str = "%s/(%s,%s)" % (functionname.upper(), _zeta_val2sym[zLO].upper(), _zeta_val2sym[zHI].upper())
cbsscheme += """ @Extrapolated """
cbsscheme += name_str + ':'
cbsscheme += " " * (19 - len(name_str))
cbsscheme += """% 16.12f\n\n""" % final
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return final
elif isinstance(valueLO, np.ndarray):
value = (valueHI * zHI**alpha - valueLO * zLO**alpha) / (zHI**alpha - zLO**alpha)
beta = (valueHI - valueLO) / (zHI**(-alpha) - zLO**(-alpha))
if verbose > 2:
cbsscheme = f"""\n ==> Helgaker 2-point correlated extrapolation for method: {functionname.upper()} <==\n"""
cbsscheme += f"""\n LO-zeta ({zLO}) Data\n"""
cbsscheme += nppp(valueLO)
cbsscheme += f"""\n HI-zeta ({zHI}) Data\n"""
cbsscheme += nppp(valueHI)
cbsscheme += f"""\n Alpha (exponent) Value: {alpha:16.8f}"""
cbsscheme += f"""\n Beta Data\n"""
cbsscheme += nppp(beta)
cbsscheme += f"""\n Extrapolated Data\n"""
cbsscheme += nppp(value)
cbsscheme += "\n"
core.print_out(cbsscheme)
logger.debug(cbsscheme)
return value
else:
raise ValidationError(f"corl_xtpl_helgaker_2: datatype is not recognized '{type(valueLO)}'.")
xtpl_procedures = {
"xtpl_highest_1": xtpl_highest_1,
"scf_xtpl_helgaker_2": scf_xtpl_helgaker_2,
"scf_xtpl_truhlar_2": scf_xtpl_truhlar_2,
"scf_xtpl_karton_2": scf_xtpl_karton_2,
"scf_xtpl_helgaker_3": scf_xtpl_helgaker_3,
"corl_xtpl_helgaker_2": corl_xtpl_helgaker_2,
}
composite_procedures = {
"sherrill_gold_standard": sherrill_gold_standard,
"allen_focal_point": allen_focal_point,
}
[docs]def register_xtpl_function(func: Callable):
"""Register a user-defined extrapolation function to use like an built-in one.
Parameters
----------
func
A Python function that applies a basis set extrapolation formula to scalars and optionally to
NumPy arrays. See :source:`psi4/driver/driver_cbs_helper.py` and :srcsample:`pywrap-cbs1` for
examples. The name of the function should follow the pattern ``<scf|corl>_xtpl_<scientist>_<#basis>``.
"""
if func.__name__.split("_")[-1].isdigit():
xtpl_procedures[func.__name__] = func
else:
raise ValidationError("Extrapolation function names follow <scf|corl>_xtpl_<scientist>_<#basis>")
[docs]def register_composite_function(func: Callable):
"""Register a user-defined composite method function to use like a built-in one.
Parameters
----------
func
A Python function that defines a configuration of the :py:func:`psi4.driver.cbs` wrapper.
See :source:`psi4/driver/aliases.py` and :srcsample:`cbs-xtpl-nbody` for examples.
"""
composite_procedures[func.__name__] = func
