trexio_utils Module Reference

The module to read/write TREX IO files for interfacing CP2K with other programs. More...

Functions/Subroutines
subroutine, public	write_trexio (qs_env, trexio_section, energy_derivative)
	Write a trexio file.
subroutine, public	read_trexio (qs_env, trexio_filename, mo_set_trexio, energy_derivative)
	Read a trexio file.

Detailed Description

The module to read/write TREX IO files for interfacing CP2K with other programs.

History

05.2024 created [SB] 05.2026 improved [KN]

Author

Stefano Battaglia

Kosuke Nakano

Function/Subroutine Documentation

write_trexio()

subroutine, public trexio_utils::write_trexio	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(section_vals_type), intent(in), pointer	trexio_section,
		type(dbcsr_p_type), dimension(:), intent(in), optional, pointer	energy_derivative )

Write a trexio file.

Parameters

qs_env	the qs environment with all the info of the computation
trexio_section	the section with the trexio info
energy_derivative	...

Definition at line 135 of file trexio_utils.F.

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read_trexio()

subroutine, public trexio_utils::read_trexio	(	type(qs_environment_type), intent(in), pointer	qs_env,
		character(len=*), intent(in), optional	trexio_filename,
		type(mo_set_type), dimension(:), intent(out), optional, pointer	mo_set_trexio,
		type(dbcsr_p_type), dimension(:), intent(out), optional, pointer	energy_derivative )

Read a trexio file.

Parameters

qs_env	the qs environment with all the info of the computation
trexio_filename	the trexio filename without the extension
mo_set_trexio	the MO set to read from the trexio file
energy_derivative	the energy derivative to read from the trexio file

Definition at line 1333 of file trexio_utils.F.

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