qcschema Module Reference

The module to read/write QCSchema HDF5 files for interfacing CP2K with other programs. More...

Data Types
type	qcschema_type
	The full QCSchema output type. For more information refer to: https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html#output-components. More...

Functions/Subroutines
subroutine, public	qcschema_env_create (qcschema_env, qs_env)
	Create and initialize a qcschema object from a quickstep environment.
subroutine, public	qcschema_env_release (qcschema_env)
	Releases the allocated memory of a qcschema environment.
subroutine, public	qcschema_to_hdf5 (qcschema_env, filename)
	Writes a qcschema object to an hdf5 file.

Detailed Description

The module to read/write QCSchema HDF5 files for interfacing CP2K with other programs.

History

10.2022 created [SB]

Author

Stefano Battaglia

Function/Subroutine Documentation

qcschema_env_create()

subroutine, public qcschema::qcschema_env_create	(	type(qcschema_type), intent(inout)	qcschema_env,
		type(qs_environment_type), intent(in), pointer	qs_env
	)

Create and initialize a qcschema object from a quickstep environment.

Parameters

qcschema_env	the qcschema environment to populate
qs_env	the qs environment with all the info of the computation

Definition at line 271 of file qcschema.F.

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qcschema_env_release()

subroutine, public qcschema::qcschema_env_release

(

type(qcschema_type), intent(inout)

qcschema_env

)

Releases the allocated memory of a qcschema environment.

Parameters

qcschema_env

the qcschema environment to release

Definition at line 608 of file qcschema.F.

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qcschema_to_hdf5()

subroutine, public qcschema::qcschema_to_hdf5	(	type(qcschema_type), intent(in)	qcschema_env,
		character(len=default_path_length), intent(in)	filename
	)

Writes a qcschema object to an hdf5 file.

Parameters

qcschema_env	the qcschema environment to write to file
filename	...

Definition at line 738 of file qcschema.F.

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