Vector¶

class psi4.core.Vector¶

Bases: pybind11_builtins.pybind11_object

Class for creating and manipulating vectors

Attributes Summary

`name`	The name of the Vector.
`np`	View without only one irrep
`nph`	View with irreps.
`shape`	Shape of the Psi4 data object

Methods Summary

`array_interface`(self)
`dim`(self, h)	Returns the dimensions of the vector per irrep h
`dimpi`(self)	Returns the Dimension object
`from_array`(arr[, name, dim1, dim2])	Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).
`from_list`(x)
`from_serial`(json_data)	Converts serialized data to the correct Psi4 data type
`get`(args, *kwargs)	Overloaded function.
`get_block`(self, slice)	Get a vector block
`nirrep`(self)	Returns the number of irreps
`np_read`(filename[, prefix])	Reads the data from a NumPy compress file.
`np_write`([filename, prefix])	Writes the irreped matrix to a NumPy zipped file.
`print_out`(self)	Prints the vector to the output file
`scale`(self, sc)	Scales the elements of a vector by sc
`set`(args, *kwargs)	Overloaded function.
`set_block`(self, slice, block)	Set a vector block
`to_array`([copy, dense])	Converts a Psi4 Matrix or Vector to a numpy array.
`to_serial`()	Converts an object with a .nph accessor to a serialized dictionary

Attributes Documentation

name¶: The name of the Vector. Used in printing.

np¶: View without only one irrep

nph¶: View with irreps.

shape¶: Shape of the Psi4 data object

Methods Documentation

array_interface(self: psi4.core.Vector) → list¶

dim(self: psi4.core.Vector, h: int=0) → int¶: Returns the dimensions of the vector per irrep h

dimpi(self: psi4.core.Vector) → psi4.core.Dimension¶: Returns the Dimension object

classmethod from_array(arr, name='New Matrix', dim1=None, dim2=None)¶

Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).

Parameters:	arr (array or list of arrays) – Numpy array or list of arrays to use as the data for a new core.Matrix name (str) – Name to give the new core.Matrix dim1 (list, tuple, or core.Dimension (optional)) – If a single dense numpy array is given, a dimension can be supplied to apply irreps to this array. Note that this discards all extra information given in the matrix besides the diagonal blocks determined by the passed dimension. dim2 – Same as dim1 only if using a psi4.core.Dimension object.
Returns:	matrix – Returns the given Psi4 object
Return type:	`Matrix` or `Vector`

Notes

This is a generalized function to convert a NumPy array to a Psi4 object

Examples

>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)

>>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
>>> matrix = array_to_matrix(irrep_data)
>>> print matrix.rowspi().to_tuple()
(2, 0, 4)

classmethod from_list(x)¶

classmethod from_serial(json_data)¶: Converts serialized data to the correct Psi4 data type

get(*args, **kwargs)¶

Overloaded function.

get(self: psi4.core.Vector, m: int) -> float

Returns a single element value located at m

get(self: psi4.core.Vector, h: int, m: int) -> float

Returns a single element value located at m in irrep h

get_block(self: psi4.core.Vector, slice: psi4.core.Slice) → psi4.core.Vector¶: Get a vector block

nirrep(self: psi4.core.Vector) → int¶: Returns the number of irreps

classmethod np_read(filename, prefix='')¶: Reads the data from a NumPy compress file.

np_write(filename=None, prefix='')¶

Writes the irreped matrix to a NumPy zipped file.

Can return the packed data for saving many matrices into the same file.

print_out(self: psi4.core.Vector) → None¶: Prints the vector to the output file

scale(self: psi4.core.Vector, sc: float) → None¶: Scales the elements of a vector by sc

set(*args, **kwargs)¶

Overloaded function.

set(self: psi4.core.Vector, m: int, val: float) -> None

Sets a single element value located at m

set(self: psi4.core.Vector, h: int, m: int, val: float) -> None

Sets a single element value located at m in irrep h

set_block(self: psi4.core.Vector, slice: psi4.core.Slice, block: psi4.core.Vector) → None¶: Set a vector block

to_array(copy=True, dense=False)¶

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply constructs a view.

Parameters:	matrix (`Matrix` or `Vector`) – Pointers to which Psi4 core class should be used in the construction. copy (bool, optional) – Copy the data if True, return a view otherwise dense (bool, optional) – Converts irreped Psi4 objects to diagonally blocked dense arrays if True. Returns a list of arrays otherwise.
Returns:	array – Returns either a list of np.array’s or the base array depending on options.
Return type:	ndarray or list of ndarray

Notes

This is a generalized function to convert a Psi4 object to a NumPy array

Examples

>>> data = psi4.Matrix(3, 3)
>>> data.to_array()
[[ 0.  0.  0.]
 [ 0.  0.  0.]
 [ 0.  0.  0.]]

to_serial()¶: Converts an object with a .nph accessor to a serialized dictionary

array_interface(self: psi4.core.Vector) → list

dim(self: psi4.core.Vector, h: int=0) → int: Returns the dimensions of the vector per irrep h

dimpi(self: psi4.core.Vector) → psi4.core.Dimension: Returns the Dimension object

classmethod from_array(arr, name='New Matrix', dim1=None, dim2=None)

Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).

Parameters:	arr (array or list of arrays) – Numpy array or list of arrays to use as the data for a new core.Matrix name (str) – Name to give the new core.Matrix dim1 (list, tuple, or core.Dimension (optional)) – If a single dense numpy array is given, a dimension can be supplied to apply irreps to this array. Note that this discards all extra information given in the matrix besides the diagonal blocks determined by the passed dimension. dim2 – Same as dim1 only if using a psi4.core.Dimension object.
Returns:	matrix – Returns the given Psi4 object
Return type:	`Matrix` or `Vector`

Notes

This is a generalized function to convert a NumPy array to a Psi4 object

Examples

>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)

>>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
>>> matrix = array_to_matrix(irrep_data)
>>> print matrix.rowspi().to_tuple()
(2, 0, 4)

classmethod from_list(x)

classmethod from_serial(json_data): Converts serialized data to the correct Psi4 data type

get(*args, **kwargs)

Overloaded function.

get(self: psi4.core.Vector, m: int) -> float

Returns a single element value located at m

get(self: psi4.core.Vector, h: int, m: int) -> float

Returns a single element value located at m in irrep h

get_block(self: psi4.core.Vector, slice: psi4.core.Slice) → psi4.core.Vector: Get a vector block

name: The name of the Vector. Used in printing.

nirrep(self: psi4.core.Vector) → int: Returns the number of irreps

np: View without only one irrep

classmethod np_read(filename, prefix=''): Reads the data from a NumPy compress file.

np_write(filename=None, prefix='')

Writes the irreped matrix to a NumPy zipped file.

Can return the packed data for saving many matrices into the same file.

nph: View with irreps.

print_out(self: psi4.core.Vector) → None: Prints the vector to the output file

scale(self: psi4.core.Vector, sc: float) → None: Scales the elements of a vector by sc

set(*args, **kwargs)

Overloaded function.

set(self: psi4.core.Vector, m: int, val: float) -> None

Sets a single element value located at m

set(self: psi4.core.Vector, h: int, m: int, val: float) -> None

Sets a single element value located at m in irrep h

set_block(self: psi4.core.Vector, slice: psi4.core.Slice, block: psi4.core.Vector) → None: Set a vector block

shape: Shape of the Psi4 data object

to_array(copy=True, dense=False)

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply constructs a view.

Parameters:	matrix (`Matrix` or `Vector`) – Pointers to which Psi4 core class should be used in the construction. copy (bool, optional) – Copy the data if True, return a view otherwise dense (bool, optional) – Converts irreped Psi4 objects to diagonally blocked dense arrays if True. Returns a list of arrays otherwise.
Returns:	array – Returns either a list of np.array’s or the base array depending on options.
Return type:	ndarray or list of ndarray

Notes

This is a generalized function to convert a Psi4 object to a NumPy array

Examples

>>> data = psi4.Matrix(3, 3)
>>> data.to_array()
[[ 0.  0.  0.]
 [ 0.  0.  0.]
 [ 0.  0.  0.]]

to_serial(): Converts an object with a .nph accessor to a serialized dictionary