VBase

class psi4.core.VBase

Bases: 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.

static 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.

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

doctsring

2. 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) → psi4.core.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. :rtype: Tuple[ndarray, ndarray, ndarray, ndarray]

Parameters:

self (VBase) – VBase instance.

Return type:

Tuple[ndarray, ndarray, ndarray, ndarray]

grid(self: psi4.core.VBase) → psi4.core.DFTGrid

Returns the grid object.

initialize(*args, **kwargs)

Overloaded function.

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

doctsring

2. 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[psi4.core.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.