qmworks.hdf5.quantumHDF5.StoreasHDF5 Class Reference

Public Member Functions
def	__init__ (self, file_h5, packageName)
def	funHDF5 (self, pathProperty, data)
def	funHDF5_attrs (self, nameAttr, attr, pathProperty, data)
def	saveBasis (self, parserFun, pathBasis)

Public Attributes
	file_h5
	name

Detailed Description

Class to store inside a HDF5 file numerical array with optional attributes.

Member Function Documentation

funHDF5()

def qmworks.hdf5.quantumHDF5.StoreasHDF5.funHDF5	(		self,
			pathProperty,
			data
	)

creates a data set using ``data`` and saves the data using
``pathProperty`` in the HDF5 file.

:param pathProperty: path to store the property in HDF5.
:type pathProperty: String
:param data: Numeric array containing the property.
:type data: Numpy array
:returns: **None**

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funHDF5_attrs()

def qmworks.hdf5.quantumHDF5.StoreasHDF5.funHDF5_attrs	(		self,
			nameAttr,
			attr,
			pathProperty,
			data
	)

creates a data set using ``data`` and some attributes.

:param nameAttr: Name of the attribute assoaciated with the data.
:type nameAttr: String
:param attr: Actual atttribute.
:type attr: String | Numpy array
:param pathProperty: path to store the property in HDF5.
:type pathProperty: String
:param data: Numeric array containing the property.
:type data: Numpy array
:returns: **None**

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saveBasis()

def qmworks.hdf5.quantumHDF5.StoreasHDF5.saveBasis	(		self,
			parserFun,
			pathBasis
	)

Store the basis set.

:param parserFun: Function to parse the file containing the
          information about the primitive contracted Gauss
          functions.
:param pathBasis: Absolute path to the file containing the basis
          sets information.
:type pathBasis: String.
:returns: **None**

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The documentation for this class was generated from the following file:

• /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/hdf5/quantumHDF5.py