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

  1. 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.

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

  1. 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.