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.

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) → 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.

  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[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.

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) → 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.

  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[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.