psi4.core.Vector

class psi4.core.Vector

Bases: object

docstring

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: psi4.core.Vector) -> list)
dim((self: psi4.core.Vector, arg0: int) -> int) docstring
from_array(arr[, name, dim1, dim2]) Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).
from_serial(json_data) Converts serialized data to the correct Psi4 data type
get(*args, **kwargs) Overloaded function.
nirrep((self: psi4.core.Vector) -> int) docstring
np_read(filename[, prefix])
np_write([filename, prefix])
print_out((self: psi4.core.Vector) -> None) docstring
scale((self: psi4.core.Vector, ...) docstring
set(*args, **kwargs) Overloaded function.
to_array(matrix[, copy, dense]) Converts a Psi4 Matrix or Vector to a numpy array.
to_serial(data) 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, arg0: int) → int

docstring

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.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

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

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>>> 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_serial(json_data)

Converts serialized data to the correct Psi4 data type

get(*args, **kwargs)

Overloaded function.

  1. get(self: psi4.core.Vector, arg0: int) -> float

docstring

  1. get(self: psi4.core.Vector, arg0: int, arg1: int) -> float

docstring

nirrep(self: psi4.core.Vector) → int

docstring

classmethod np_read(filename, prefix='')
np_write(filename=None, prefix='')
print_out(self: psi4.core.Vector) → None

docstring

scale(self: psi4.core.Vector, arg0: float) → None

docstring

set(*args, **kwargs)

Overloaded function.

  1. set(self: psi4.core.Vector, arg0: int, arg1: float) -> None

docstring

  1. set(self: psi4.core.Vector, arg0: int, arg1: int, arg2: float) -> None

docstring

to_array(matrix, copy=True, dense=False)

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

Parameters:
  • matrix (Matrix or Vector) – Pointers to which Psi4 core class should be used in the construction.
  • copy (bool) – Copy the data if True, return a view otherwise
  • dense (bool) – Converts irreped Psi4 objects to diagonally blocked dense arrays. 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:

np.array or list of of np.array

Notes

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

Examples

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

Converts an object with a .nph accessor to a serialized dictionary

array_interface(self: psi4.core.Vector) → list
dim(self: psi4.core.Vector, arg0: int) → int

docstring

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.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

1
2
>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)

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4
>>> 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_serial(json_data)

Converts serialized data to the correct Psi4 data type

get(*args, **kwargs)

Overloaded function.

  1. get(self: psi4.core.Vector, arg0: int) -> float

docstring

  1. get(self: psi4.core.Vector, arg0: int, arg1: int) -> float

docstring

name

The name of the Vector. Used in printing.

nirrep(self: psi4.core.Vector) → int

docstring

np

View without only one irrep

classmethod np_read(filename, prefix='')
np_write(filename=None, prefix='')
nph

View with irreps.

print_out(self: psi4.core.Vector) → None

docstring

scale(self: psi4.core.Vector, arg0: float) → None

docstring

set(*args, **kwargs)

Overloaded function.

  1. set(self: psi4.core.Vector, arg0: int, arg1: float) -> None

docstring

  1. set(self: psi4.core.Vector, arg0: int, arg1: int, arg2: float) -> None

docstring

shape

Shape of the Psi4 data object

to_array(matrix, copy=True, dense=False)

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

Parameters:
  • matrix (Matrix or Vector) – Pointers to which Psi4 core class should be used in the construction.
  • copy (bool) – Copy the data if True, return a view otherwise
  • dense (bool) – Converts irreped Psi4 objects to diagonally blocked dense arrays. 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:

np.array or list of of np.array

Notes

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

Examples

1
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3
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5
>>> data = psi4.Matrix(3, 3)
>>> data._to_array()
[[ 0.  0.  0.]
 [ 0.  0.  0.]
 [ 0.  0.  0.]]
to_serial(data)

Converts an object with a .nph accessor to a serialized dictionary