qcschema Module Reference

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

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

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.

Here is the call graph for this function:

Here is the caller graph for this function:

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.

Here is the call graph for this function:

Here is the caller graph for this function:

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.

Here is the call graph for this function:

Here is the caller graph for this function: