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_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 the amount of exact HF exchange at long range.
`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_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 the amount of exact HF exchange at long range.

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_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 the amount of exact HF exchange at long range.

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.