VBase¶

class psi4.core.VBase¶

Bases: pybind11_builtins.pybind11_object

docstring

Methods Summary

`Dao`(self, arg0)	Returns internal AO density.
`basis`(self)	Returns the internal basis set.
`build`(arg0, arg1, arg2)
`build_collocation_cache`(self, arg0)	Constructs a collocation cache to prevent recomputation.
`clear_collocation_cache`(self)	Clears the collocation cache.
`compute_V`(self, arg0)	doctsring
`compute_Vx`(self, arg0, arg1)	doctsring
`compute_gradient`(self)	Compute the DFT nuclear gradient contribution.
`compute_hessain`(self)	Compute the DFT nuclear Hessian contribution.
`finalize`(args, *kwargs)	Overloaded function.
`functional`(self)	Returns the interal superfunctional.
`get_block`(self, arg0)	Returns the requested BlockOPoints.
`get_np_xyzw`()	Returns the x, y, z, and weights of a grid as a tuple of NumPy array objects.
`grid`(self)	Returns the grid object.
`initialize`(args, *kwargs)	Overloaded function.
`nblocks`(self)	Total number of blocks.
`print_header`(self)	Prints the objects header.
`properties`(self)	Returns the properties computer.
`quadrature_values`(self)	Returns the quadrature values.
`set_D`(self, arg0)	Sets the internal density.
`set_debug`(self, arg0)	Sets the debug level of the object.
`set_print`(self, arg0)	Sets the print level of the object.

Methods Documentation

Dao(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None¶: Returns internal AO density.

basis(self: psi4.core.VBase) → psi4.core.BasisSet¶: Returns the internal basis set.

build(arg0: psi4.core.BasisSet, arg1: psi4.core.SuperFunctional, arg2: str) → psi4.core.VBase¶

build_collocation_cache(self: psi4.core.VBase, arg0: int) → None¶: Constructs a collocation cache to prevent recomputation.

clear_collocation_cache(self: psi4.core.VBase) → None¶: Clears the collocation cache.

compute_V(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None¶: doctsring

compute_Vx(self: psi4.core.VBase, arg0: List[psi4.core.Matrix], arg1: List[psi4.core.Matrix]) → None¶: doctsring

compute_gradient(self: psi4.core.VBase) → psi4.core.Matrix¶: Compute the DFT nuclear gradient contribution.

compute_hessain(self: psi4.core.VBase) → psi4.core.Matrix¶: Compute the DFT nuclear Hessian contribution.

finalize(*args, **kwargs)¶

Overloaded function.

finalize(self: psi4.core.VBase) -> None

doctsring

finalize(self: psi4.core.VBase) -> None

Finalizes the V object.

functional(self: psi4.core.VBase) → psi4.core.SuperFunctional¶: Returns the interal superfunctional.

get_block(self: psi4.core.VBase, arg0: int) → psi::BlockOPoints¶: Returns the requested BlockOPoints.

get_np_xyzw()¶: Returns the x, y, z, and weights of a grid as a tuple of NumPy array objects.

grid(self: psi4.core.VBase) → psi::DFTGrid¶: Returns the grid object.

initialize(*args, **kwargs)¶

Overloaded function.

initialize(self: psi4.core.VBase) -> None

doctsring

initialize(self: psi4.core.VBase) -> None

Initializes the V object.

nblocks(self: psi4.core.VBase) → int¶: Total number of blocks.

print_header(self: psi4.core.VBase) → None¶: Prints the objects header.

properties(self: psi4.core.VBase) → List[psi::PointFunctions]¶: Returns the properties computer.

quadrature_values(self: psi4.core.VBase) → Dict[str, float]¶: Returns the quadrature values.

set_D(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None¶: Sets the internal density.

set_debug(self: psi4.core.VBase, arg0: int) → None¶: Sets the debug level of the object.

set_print(self: psi4.core.VBase, arg0: int) → None¶: Sets the print level of the object.

Dao(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None: Returns internal AO density.

basis(self: psi4.core.VBase) → psi4.core.BasisSet: Returns the internal basis set.

build(arg0: psi4.core.BasisSet, arg1: psi4.core.SuperFunctional, arg2: str) → psi4.core.VBase

build_collocation_cache(self: psi4.core.VBase, arg0: int) → None: Constructs a collocation cache to prevent recomputation.

clear_collocation_cache(self: psi4.core.VBase) → None: Clears the collocation cache.

compute_V(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None: doctsring

compute_Vx(self: psi4.core.VBase, arg0: List[psi4.core.Matrix], arg1: List[psi4.core.Matrix]) → None: doctsring

compute_gradient(self: psi4.core.VBase) → psi4.core.Matrix: Compute the DFT nuclear gradient contribution.

compute_hessain(self: psi4.core.VBase) → psi4.core.Matrix: Compute the DFT nuclear Hessian contribution.

finalize(*args, **kwargs)

Overloaded function.

finalize(self: psi4.core.VBase) -> None

doctsring

finalize(self: psi4.core.VBase) -> None

Finalizes the V object.

functional(self: psi4.core.VBase) → psi4.core.SuperFunctional: Returns the interal superfunctional.

get_block(self: psi4.core.VBase, arg0: int) → psi::BlockOPoints: Returns the requested BlockOPoints.

get_np_xyzw(): Returns the x, y, z, and weights of a grid as a tuple of NumPy array objects.

grid(self: psi4.core.VBase) → psi::DFTGrid: Returns the grid object.

initialize(*args, **kwargs)

Overloaded function.

initialize(self: psi4.core.VBase) -> None

doctsring

initialize(self: psi4.core.VBase) -> None

Initializes the V object.

nblocks(self: psi4.core.VBase) → int: Total number of blocks.

print_header(self: psi4.core.VBase) → None: Prints the objects header.

properties(self: psi4.core.VBase) → List[psi::PointFunctions]: Returns the properties computer.

quadrature_values(self: psi4.core.VBase) → Dict[str, float]: Returns the quadrature values.

set_D(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None: Sets the internal density.

set_debug(self: psi4.core.VBase, arg0: int) → None: Sets the debug level of the object.

set_print(self: psi4.core.VBase, arg0: int) → None: Sets the print level of the object.