# SuperFunctional

class `psi4.core.``SuperFunctional`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  Methods Summary

  `XC_build`(arg0, arg1) | Builds a SuperFunctional from a XC string.
  `add_c_functional`(self, arg0) | Add a correlation Functional.
  `add_x_functional`(self, arg0) | Add a exchange Functional.
  `allocate`(self) | Allocates the vectors, should be called after ansatz or npoint changes.
  `ansatz`(self) | SuperFunctional rung.
  `blank`() | Initialize a blank SuperFunctional.
  `c_alpha`(self) | Amount of MP2 correlation.
  `c_functional`(self, arg0) | Returns the desired C Functional.
  `c_functionals`(self) | Returns all C Functionals.
  `c_omega`(self) | Range-seperated correlation parameter.
  `c_os_alpha`(self) | Amount of SS MP2 correlation.
  `c_ss_alpha`(self) | Amount of OS MP2 correlation.
  `citation`(self) | SuperFunctional citation.
  `compute_functional`(self, arg0, …) | Computes the SuperFunctional.
  `deriv`(self) | Maximum derivative to compute.
  `description`(self) | The description of the SuperFunctional
  `grac_alpha`(self) | GRAC Alpha.
  `grac_beta`(self) | GRAC Beta.
  `grac_shift`(self) | Shift of the bulk potenital.
  `is_c_hybrid`(self) | Requires MP2 correlation?
  `is_c_lrc`(self) | Contains range-seperated correlation?
  `is_c_scs_hybrid`(self) | Requires SCS-MP2 correlation?
  `is_gga`(self) | Is this a GGA?
  `is_libxc_func`(self) | A full SuperFunctional definition from LibXC.
  `is_meta`(self) | Is this a MGGA?
  `is_x_hybrid`(self) | Requires exact exchange?
  `is_x_lrc`(self) | Contains range-seperated exchange?
  `max_points`(self) | Maximum number of grid points per block.
  `name`(self) | The name of the SuperFunctional.
  `needs_grac`(self) | Does this functional need GRAC.
  `needs_vv10`(self) | Does this functional need VV10 dispersion.
  `needs_xc`(self) | Does this functional need XC quantities.
  `print_detail`(self, arg0) | Prints all SuperFunctional information.
  `print_out`(self) | Prints out functional details.
  `set_c_alpha`(self, arg0) | Sets the amount of MP2 correlation.
  `set_c_omega`(self, arg0) | Sets the range-seperation correlation parameter.
  `set_c_os_alpha`(self, arg0) | Sets the amount of OS MP2 correlation.
  `set_c_ss_alpha`(self, arg0) | Sets the amount of SS MP2 correlation.
  `set_citation`(self, arg0) | Sets the SuperFunctional citation.
  `set_deriv`(self, arg0) | Sets the derivative level.
  `set_description`(self, arg0) | Sets the SuperFunctional description.
  `set_do_vv10`(self, arg0) | Sets whether to do VV10 correction.
  `set_grac_alpha`(self, arg0) | Sets the GRAC alpha parameter.
  `set_grac_beta`(self, arg0) | Sets the GRAC beta parameter.
  `set_grac_shift`(self, arg0) | Sets the GRAC bulk shift value.
  `set_lock`(self, arg0) | Locks the functional to prevent changes.
  `set_max_points`(self, arg0) | Sets the maximum number of points.
  `set_name`(self, arg0) | Sets the SuperFunctional name.
  `set_vv10_b`(self, arg0) | Sets the VV10 b parameter.
  `set_vv10_c`(self, arg0) | Sets the VV10 c parameter.
  `set_x_alpha`(self, arg0) | Sets the amount of exact global HF exchange.
  `set_x_beta`(self, arg0) | Sets how much more long-range exchange than short-range exchange.
  `set_x_omega`(self, arg0) | Sets the range-seperation exchange parameter.
  `test_functional`(self, arg0, arg1, arg2, …) | Quick testing capabilities.
  `value`(self, arg0) | Returns a given internal value.
  `values`(self) | Return all internal values.
  `vv10_b`(self) | The VV10 b parameter.
  `vv10_c`(self) | The VV10 c parameter.
  `x_alpha`(self) | Amount of exact HF exchange.
  `x_beta`(self) | Amount of exact HF exchange.
  `x_functional`(self, arg0) | Returns the desired X Functional.
  `x_functionals`(self) | Returns all X Functionals.
  `x_omega`(self) | Range-seperated exchange parameter.

  Methods Documentation

  `XC_build`(arg0: str, arg1: bool) → psi4.core.SuperFunctional

    Builds a SuperFunctional from a XC string.

  `add_c_functional`(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

    Add a correlation Functional.

  `add_x_functional`(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

    Add a exchange Functional.

  `allocate`(self: psi4.core.SuperFunctional) → None

    Allocates the vectors, should be called after ansatz or npoint changes.

  `ansatz`(self: psi4.core.SuperFunctional) → int

    SuperFunctional rung.

  `blank`() → psi4.core.SuperFunctional

    Initialize a blank SuperFunctional.

  `c_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of MP2 correlation.

  `c_functional`(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

    Returns the desired C Functional.

  `c_functionals`(self: psi4.core.SuperFunctional) → List[psi::Functional]

    Returns all C Functionals.

  `c_omega`(self: psi4.core.SuperFunctional) → float

    Range-seperated correlation parameter.

  `c_os_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of SS MP2 correlation.

  `c_ss_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of OS MP2 correlation.

  `citation`(self: psi4.core.SuperFunctional) → str

    SuperFunctional citation.

  `compute_functional`(self: psi4.core.SuperFunctional, arg0: Dict[str, psi4.core.Vector], arg1: int) → Dict[str, psi4.core.Vector]

    Computes the SuperFunctional.

  `deriv`(self: psi4.core.SuperFunctional) → int

    Maximum derivative to compute.

  `description`(self: psi4.core.SuperFunctional) → str

    The description of the SuperFunctional

  `grac_alpha`(self: psi4.core.SuperFunctional) → float

    GRAC Alpha.

  `grac_beta`(self: psi4.core.SuperFunctional) → float

    GRAC Beta.

  `grac_shift`(self: psi4.core.SuperFunctional) → float

    Shift of the bulk potenital.

  `is_c_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires MP2 correlation?

  `is_c_lrc`(self: psi4.core.SuperFunctional) → bool

    Contains range-seperated correlation?

  `is_c_scs_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires SCS-MP2 correlation?

  `is_gga`(self: psi4.core.SuperFunctional) → bool

    Is this a GGA?

  `is_libxc_func`(self: psi4.core.SuperFunctional) → bool

    A full SuperFunctional definition from LibXC.

  `is_meta`(self: psi4.core.SuperFunctional) → bool

    Is this a MGGA?

  `is_x_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires exact exchange?

  `is_x_lrc`(self: psi4.core.SuperFunctional) → bool

    Contains range-seperated exchange?

  `max_points`(self: psi4.core.SuperFunctional) → int

    Maximum number of grid points per block.

  `name`(self: psi4.core.SuperFunctional) → str

    The name of the SuperFunctional.

  `needs_grac`(self: psi4.core.SuperFunctional) → bool

    Does this functional need GRAC.

  `needs_vv10`(self: psi4.core.SuperFunctional) → bool

    Does this functional need VV10 dispersion.

  `needs_xc`(self: psi4.core.SuperFunctional) → bool

    Does this functional need XC quantities.

  `print_detail`(self: psi4.core.SuperFunctional, arg0: int) → None

    Prints all SuperFunctional information.

  `print_out`(self: psi4.core.SuperFunctional) → None

    Prints out functional details.

  `set_c_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of MP2 correlation.

  `set_c_omega`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the range-seperation correlation parameter.

  `set_c_os_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of OS MP2 correlation.

  `set_c_ss_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of SS MP2 correlation.

  `set_citation`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional citation.

  `set_deriv`(self: psi4.core.SuperFunctional, arg0: int) → None

    Sets the derivative level.

  `set_description`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional description.

  `set_do_vv10`(self: psi4.core.SuperFunctional, arg0: bool) → None

    Sets whether to do VV10 correction.

  `set_grac_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC alpha parameter.

  `set_grac_beta`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC beta parameter.

  `set_grac_shift`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC bulk shift value.

  `set_lock`(self: psi4.core.SuperFunctional, arg0: bool) → None

    Locks the functional to prevent changes.

  `set_max_points`(self: psi4.core.SuperFunctional, arg0: int) → None

    Sets the maximum number of points.

  `set_name`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional name.

  `set_vv10_b`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the VV10 b parameter.

  `set_vv10_c`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the VV10 c parameter.

  `set_x_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of exact global HF exchange.

  `set_x_beta`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets how much more long-range exchange than short-range exchange.

  `set_x_omega`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the range-seperation exchange parameter.

  `test_functional`(self: psi4.core.SuperFunctional, arg0: psi4.core.Vector, arg1: psi4.core.Vector, arg2: psi4.core.Vector, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector) → None

    Quick testing capabilities.

  `value`(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.Vector

    Returns a given internal value.

  `values`(self: psi4.core.SuperFunctional) → Dict[str, psi4.core.Vector]

    Return all internal values.

  `vv10_b`(self: psi4.core.SuperFunctional) → float

    The VV10 b parameter.

  `vv10_c`(self: psi4.core.SuperFunctional) → float

    The VV10 c parameter.

  `x_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of exact HF exchange.

  `x_beta`(self: psi4.core.SuperFunctional) → float

    Amount of exact HF exchange.

  `x_functional`(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

    Returns the desired X Functional.

  `x_functionals`(self: psi4.core.SuperFunctional) → List[psi::Functional]

    Returns all X Functionals.

  `x_omega`(self: psi4.core.SuperFunctional) → float

    Range-seperated exchange parameter.

  `XC_build`(arg0: str, arg1: bool) → psi4.core.SuperFunctional

    Builds a SuperFunctional from a XC string.

  `add_c_functional`(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

    Add a correlation Functional.

  `add_x_functional`(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

    Add a exchange Functional.

  `allocate`(self: psi4.core.SuperFunctional) → None

    Allocates the vectors, should be called after ansatz or npoint changes.

  `ansatz`(self: psi4.core.SuperFunctional) → int

    SuperFunctional rung.

  `blank`() → psi4.core.SuperFunctional

    Initialize a blank SuperFunctional.

  `c_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of MP2 correlation.

  `c_functional`(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

    Returns the desired C Functional.

  `c_functionals`(self: psi4.core.SuperFunctional) → List[psi::Functional]

    Returns all C Functionals.

  `c_omega`(self: psi4.core.SuperFunctional) → float

    Range-seperated correlation parameter.

  `c_os_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of SS MP2 correlation.

  `c_ss_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of OS MP2 correlation.

  `citation`(self: psi4.core.SuperFunctional) → str

    SuperFunctional citation.

  `compute_functional`(self: psi4.core.SuperFunctional, arg0: Dict[str, psi4.core.Vector], arg1: int) → Dict[str, psi4.core.Vector]

    Computes the SuperFunctional.

  `deriv`(self: psi4.core.SuperFunctional) → int

    Maximum derivative to compute.

  `description`(self: psi4.core.SuperFunctional) → str

    The description of the SuperFunctional

  `grac_alpha`(self: psi4.core.SuperFunctional) → float

    GRAC Alpha.

  `grac_beta`(self: psi4.core.SuperFunctional) → float

    GRAC Beta.

  `grac_shift`(self: psi4.core.SuperFunctional) → float

    Shift of the bulk potenital.

  `is_c_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires MP2 correlation?

  `is_c_lrc`(self: psi4.core.SuperFunctional) → bool

    Contains range-seperated correlation?

  `is_c_scs_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires SCS-MP2 correlation?

  `is_gga`(self: psi4.core.SuperFunctional) → bool

    Is this a GGA?

  `is_libxc_func`(self: psi4.core.SuperFunctional) → bool

    A full SuperFunctional definition from LibXC.

  `is_meta`(self: psi4.core.SuperFunctional) → bool

    Is this a MGGA?

  `is_x_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires exact exchange?

  `is_x_lrc`(self: psi4.core.SuperFunctional) → bool

    Contains range-seperated exchange?

  `max_points`(self: psi4.core.SuperFunctional) → int

    Maximum number of grid points per block.

  `name`(self: psi4.core.SuperFunctional) → str

    The name of the SuperFunctional.

  `needs_grac`(self: psi4.core.SuperFunctional) → bool

    Does this functional need GRAC.

  `needs_vv10`(self: psi4.core.SuperFunctional) → bool

    Does this functional need VV10 dispersion.

  `needs_xc`(self: psi4.core.SuperFunctional) → bool

    Does this functional need XC quantities.

  `print_detail`(self: psi4.core.SuperFunctional, arg0: int) → None

    Prints all SuperFunctional information.

  `print_out`(self: psi4.core.SuperFunctional) → None

    Prints out functional details.

  `set_c_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of MP2 correlation.

  `set_c_omega`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the range-seperation correlation parameter.

  `set_c_os_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of OS MP2 correlation.

  `set_c_ss_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of SS MP2 correlation.

  `set_citation`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional citation.

  `set_deriv`(self: psi4.core.SuperFunctional, arg0: int) → None

    Sets the derivative level.

  `set_description`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional description.

  `set_do_vv10`(self: psi4.core.SuperFunctional, arg0: bool) → None

    Sets whether to do VV10 correction.

  `set_grac_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC alpha parameter.

  `set_grac_beta`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC beta parameter.

  `set_grac_shift`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC bulk shift value.

  `set_lock`(self: psi4.core.SuperFunctional, arg0: bool) → None

    Locks the functional to prevent changes.

  `set_max_points`(self: psi4.core.SuperFunctional, arg0: int) → None

    Sets the maximum number of points.

  `set_name`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional name.

  `set_vv10_b`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the VV10 b parameter.

  `set_vv10_c`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the VV10 c parameter.

  `set_x_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of exact global HF exchange.

  `set_x_beta`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets how much more long-range exchange than short-range exchange.

  `set_x_omega`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the range-seperation exchange parameter.

  `test_functional`(self: psi4.core.SuperFunctional, arg0: psi4.core.Vector, arg1: psi4.core.Vector, arg2: psi4.core.Vector, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector) → None

    Quick testing capabilities.

  `value`(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.Vector

    Returns a given internal value.

  `values`(self: psi4.core.SuperFunctional) → Dict[str, psi4.core.Vector]

    Return all internal values.

  `vv10_b`(self: psi4.core.SuperFunctional) → float

    The VV10 b parameter.

  `vv10_c`(self: psi4.core.SuperFunctional) → float

    The VV10 c parameter.

  `x_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of exact HF exchange.

  `x_beta`(self: psi4.core.SuperFunctional) → float

    Amount of exact HF exchange.

  `x_functional`(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

    Returns the desired X Functional.

  `x_functionals`(self: psi4.core.SuperFunctional) → List[psi::Functional]

    Returns all X Functionals.

  `x_omega`(self: psi4.core.SuperFunctional) → float

    Range-seperated exchange parameter.