psi4.core.Matrix¶

class psi4.core.Matrix¶

Bases: object

docstring

Attributes Summary

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

Methods Summary

`absmax`((self: psi4.core.Matrix) -> float)	docstring
`accumulate_product`((self: psi4.core.Matrix, ...)	docstring
`add`((self: psi4.core.Matrix, ...)	docstring
`add_and_orthogonalize_row`(...)	docstring
`apply_denominator`((self: psi4.core.Matrix, ...)	docstring
`array_interface`((self: psi4.core.Matrix) -> list)
`axpy`((self: psi4.core.Matrix, arg0: float, ...)	docstring
`back_transform`((self: psi4.core.Matrix, ...)	docstring
`cholesky_factorize`(...)	docstring
`clone`(...)	docstring
`coldim`(...)	docstring
`cols`((self: psi4.core.Matrix, arg0: int) -> int)	docstring
`copy`((self: psi4.core.Matrix, ...)	docstring
`copy_lower_to_upper`(...)	docstring
`copy_upper_to_lower`(...)	docstring
`diagonalize`((self: psi4.core.Matrix, ...)	docstring
`doublet`((self: psi4.core.Matrix, ...)	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
`gemm`((self: psi4.core.Matrix, arg0: bool, ...)	docstring
`get`(args, *kwargs)	Overloaded function.
`identity`((self: psi4.core.Matrix) -> None)	docstring
`invert`((self: psi4.core.Matrix) -> None)	docstring
`load`((self: psi4.core.Matrix, arg0: str) -> None)	docstring
`load_mpqc`((self: psi4.core.Matrix, ...)	docstring
`nirrep`((self: psi4.core.Matrix) -> int)	docstring
`np_read`(filename[, prefix])
`np_write`([filename, prefix])
`partial_cholesky_factorize`(...)	docstring
`power`((self: psi4.core.Matrix, arg0: float, ...)	docstring
`print_out`((self: psi4.core.Matrix) -> None)	docstring
`project_out`((self: psi4.core.Matrix, ...)	docstring
`remove_symmetry`((self: psi4.core.Matrix, ...)	docstring
`rms`((self: psi4.core.Matrix) -> float)	docstring
`rotate_columns`((self: psi4.core.Matrix, ...)	docstring
`rowdim`(...)	docstring
`rows`((self: psi4.core.Matrix, arg0: int) -> int)	docstring
`save`((self: psi4.core.Matrix, arg0: str, ...)	docstring
`scale`((self: psi4.core.Matrix, ...)	docstring
`scale_column`((self: psi4.core.Matrix, ...)	docstring
`scale_row`((self: psi4.core.Matrix, ...)	docstring
`schmidt`((self: psi4.core.Matrix) -> None)
`set`(args, *kwargs)	Overloaded function.
`subtract`((self: psi4.core.Matrix, ...)	docstring
`sum_of_squares`((self: psi4.core.Matrix) -> float)	docstring
`symmetrize_gradient`((self: psi4.core.Matrix, ...)	docstring
`symmetry`((self: psi4.core.Matrix) -> int)	docstring
`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
`trace`((self: psi4.core.Matrix) -> float)	docstring
`transform`(args, *kwargs)	Overloaded function.
`triplet`((self: psi4.core.Matrix, ...)	docstring
`vector_dot`((self: psi4.core.Matrix, ...)	docstring
`zero`((self: psi4.core.Matrix) -> None)	docstring
`zero_diagonal`((self: psi4.core.Matrix) -> None)	docstring
`zero_lower`((self: psi4.core.Matrix) -> None)	docstring
`zero_upper`((self: psi4.core.Matrix) -> None)	docstring

Attributes Documentation

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

np¶: View without only one irrep

nph¶: View with irreps.

shape¶: Shape of the Psi4 data object

Methods Documentation

absmax(self: psi4.core.Matrix) → float¶: docstring

accumulate_product(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None¶: docstring

add(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None¶: docstring

add_and_orthogonalize_row(self: psi4.core.Matrix, arg0: psi4.core.Vector) → bool¶: docstring

apply_denominator(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None¶: docstring

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

axpy(self: psi4.core.Matrix, arg0: float, arg1: psi4.core.Matrix) → None¶: docstring

back_transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None¶: docstring

cholesky_factorize(self: psi4.core.Matrix) → None¶: docstring

clone(self: psi4.core.Matrix) → psi4.core.Matrix¶: docstring

coldim(self: psi4.core.Matrix) → psi4.core.Dimension¶: docstring

cols(self: psi4.core.Matrix, arg0: int) → int¶: docstring

copy(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None¶: docstring

copy_lower_to_upper(self: psi4.core.Matrix) → None¶: docstring

copy_upper_to_lower(self: psi4.core.Matrix) → None¶: docstring

diagonalize(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.DiagonalizeOrder) → None¶: docstring

doublet(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: bool, arg2: bool) → psi4.core.Matrix¶: 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

>>> 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_serial(json_data)¶: Converts serialized data to the correct Psi4 data type

gemm(self: psi4.core.Matrix, arg0: bool, arg1: bool, arg2: float, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: float) → None¶: docstring

get(*args, **kwargs)¶

Overloaded function.

get(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int) -> float

docstring

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

docstring

identity(self: psi4.core.Matrix) → None¶: docstring

invert(self: psi4.core.Matrix) → None¶: docstring

load(self: psi4.core.Matrix, arg0: str) → None¶: docstring

load_mpqc(self: psi4.core.Matrix, arg0: str) → None¶: docstring

nirrep(self: psi4.core.Matrix) → int¶: docstring

classmethod np_read(filename, prefix='')¶

np_write(filename=None, prefix='')¶

partial_cholesky_factorize(self: psi4.core.Matrix, arg0: float, arg1: bool) → psi4.core.Matrix¶: docstring

power(self: psi4.core.Matrix, arg0: float, arg1: float) → psi4.core.Dimension¶: docstring

print_out(self: psi4.core.Matrix) → None¶: docstring

project_out(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None¶: docstring

remove_symmetry(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None¶: docstring

rms(self: psi4.core.Matrix) → float¶: docstring

rotate_columns(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int, arg3: float) → None¶: docstring

rowdim(self: psi4.core.Matrix) → psi4.core.Dimension¶: docstring

rows(self: psi4.core.Matrix, arg0: int) → int¶: docstring

save(self: psi4.core.Matrix, arg0: str, arg1: bool, arg2: bool, arg3: bool) → None¶: docstring

scale(self: psi4.core.Matrix, arg0: float) → None¶: docstring

scale_column(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) → None¶: docstring

scale_row(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) → None¶: docstring

schmidt(self: psi4.core.Matrix) → None¶

set(*args, **kwargs)¶

Overloaded function.

set(self: psi4.core.Matrix, arg0: float) -> None

docstring

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

docstring

set(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int, arg3: float) -> None

docstring

set(self: psi4.core.Matrix, arg0: list) -> None

docstring

subtract(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None¶: docstring

sum_of_squares(self: psi4.core.Matrix) → float¶: docstring

symmetrize_gradient(self: psi4.core.Matrix, arg0: psi::Molecule) → None¶: docstring

symmetry(self: psi4.core.Matrix) → int¶: 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

>>> 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

trace(self: psi4.core.Matrix) → float¶: docstring

transform(*args, **kwargs)¶

Overloaded function.

transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

docstring

transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

docstring

transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

docstring

triplet(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: bool, arg3: bool, arg4: bool) → psi4.core.Matrix¶: docstring

vector_dot(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → float¶: docstring

zero(self: psi4.core.Matrix) → None¶: docstring

zero_diagonal(self: psi4.core.Matrix) → None¶: docstring

zero_lower(self: psi4.core.Matrix) → None¶: docstring

zero_upper(self: psi4.core.Matrix) → None¶: docstring

absmax(self: psi4.core.Matrix) → float: docstring

accumulate_product(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None: docstring

add(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None: docstring

add_and_orthogonalize_row(self: psi4.core.Matrix, arg0: psi4.core.Vector) → bool: docstring

apply_denominator(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None: docstring

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

axpy(self: psi4.core.Matrix, arg0: float, arg1: psi4.core.Matrix) → None: docstring

back_transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None: docstring

cholesky_factorize(self: psi4.core.Matrix) → None: docstring

clone(self: psi4.core.Matrix) → psi4.core.Matrix: docstring

coldim(self: psi4.core.Matrix) → psi4.core.Dimension: docstring

cols(self: psi4.core.Matrix, arg0: int) → int: docstring

copy(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None: docstring

copy_lower_to_upper(self: psi4.core.Matrix) → None: docstring

copy_upper_to_lower(self: psi4.core.Matrix) → None: docstring

diagonalize(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.DiagonalizeOrder) → None: docstring

doublet(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: bool, arg2: bool) → psi4.core.Matrix: 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

>>> 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_serial(json_data): Converts serialized data to the correct Psi4 data type

gemm(self: psi4.core.Matrix, arg0: bool, arg1: bool, arg2: float, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: float) → None: docstring

get(*args, **kwargs)

Overloaded function.

get(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int) -> float

docstring

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

docstring

identity(self: psi4.core.Matrix) → None: docstring

invert(self: psi4.core.Matrix) → None: docstring

load(self: psi4.core.Matrix, arg0: str) → None: docstring

load_mpqc(self: psi4.core.Matrix, arg0: str) → None: docstring

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

nirrep(self: psi4.core.Matrix) → int: docstring

np: View without only one irrep

classmethod np_read(filename, prefix='')

np_write(filename=None, prefix='')

nph: View with irreps.

partial_cholesky_factorize(self: psi4.core.Matrix, arg0: float, arg1: bool) → psi4.core.Matrix: docstring

power(self: psi4.core.Matrix, arg0: float, arg1: float) → psi4.core.Dimension: docstring

print_out(self: psi4.core.Matrix) → None: docstring

project_out(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None: docstring

remove_symmetry(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None: docstring

rms(self: psi4.core.Matrix) → float: docstring

rotate_columns(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int, arg3: float) → None: docstring

rowdim(self: psi4.core.Matrix) → psi4.core.Dimension: docstring

rows(self: psi4.core.Matrix, arg0: int) → int: docstring

save(self: psi4.core.Matrix, arg0: str, arg1: bool, arg2: bool, arg3: bool) → None: docstring

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

scale_column(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) → None: docstring

scale_row(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: float) → None: docstring

schmidt(self: psi4.core.Matrix) → None

set(*args, **kwargs)

Overloaded function.

set(self: psi4.core.Matrix, arg0: float) -> None

docstring

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

docstring

set(self: psi4.core.Matrix, arg0: int, arg1: int, arg2: int, arg3: float) -> None

docstring

set(self: psi4.core.Matrix, arg0: list) -> None

docstring

shape: Shape of the Psi4 data object

subtract(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None: docstring

sum_of_squares(self: psi4.core.Matrix) → float: docstring

symmetrize_gradient(self: psi4.core.Matrix, arg0: psi::Molecule) → None: docstring

symmetry(self: psi4.core.Matrix) → int: 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

>>> 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

trace(self: psi4.core.Matrix) → float: docstring

transform(*args, **kwargs)

Overloaded function.

transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

docstring

transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

docstring

transform(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

docstring

triplet(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: bool, arg3: bool, arg4: bool) → psi4.core.Matrix: docstring

vector_dot(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → float: docstring

zero(self: psi4.core.Matrix) → None: docstring

zero_diagonal(self: psi4.core.Matrix) → None: docstring

zero_lower(self: psi4.core.Matrix) → None: docstring

zero_upper(self: psi4.core.Matrix) → None: docstring