qcschema.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qcschema::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...

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

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