VBase

class psi4.core.VBase

Bases: object

docstring

Methods Summary

Dao((self: psi4.core.VBase, …) Returns internal AO density.
basis(…) Returns the internal basis set.
build((arg0: psi4.core.BasisSet, …)
compute_V((self: psi4.core.VBase, …) doctsring
compute_Vx((self: psi4.core.VBase, …) doctsring
compute_gradient(…) Compute the DFT nuclear gradient contribution.
compute_hessain(…) Compute the DFT nuclear Hessian contribution.
finalize(*args, **kwargs) Overloaded function.
functional(…) Returns the interal superfunctional.
get_block((self: psi4.core.VBase, …) Returns the requested BlockOPoints.
get_np_xyzw(Vpot) 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.
nblocks((self: psi4.core.VBase) -> int) Total number of blocks.
print_header((self: psi4.core.VBase) -> None) Prints the objects header.
properties(…) Returns the properties computer.
quadrature_values(…) Returns the quadrature values.
set_D((self: psi4.core.VBase, …) Sets the internal density.
set_debug((self: psi4.core.VBase, …) Sets the debug level of the object.
set_print((self: psi4.core.VBase, …) 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
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(Vpot)

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.

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

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.