qs_nonscf_utils Module Reference

Routines for Quickstep NON-SCF run. More...

Functions/Subroutines
subroutine, public	qs_nonscf_print_summary (qs_env, tdiag, nelectron_total, iounit)
	writes a summary of information after diagonalization

Detailed Description

Routines for Quickstep NON-SCF run.

History

• initial setup [JGH, 2024]

Author

JGH (13.05.2024)

Function/Subroutine Documentation

qs_nonscf_print_summary()

subroutine, public qs_nonscf_utils::qs_nonscf_print_summary	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	tdiag,
		integer, intent(in)	nelectron_total,
		integer, intent(in)	iounit
	)

writes a summary of information after diagonalization

Parameters

qs_env	...
tdiag	...
nelectron_total	...
iounit	...

Definition at line 43 of file qs_nonscf_utils.F.

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