xtb_ks_matrix Module Reference

Calculation of KS matrix in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118. More...

Functions/Subroutines
subroutine, public	build_xtb_ks_matrix (qs_env, calculate_forces, just_energy, ext_ks_matrix)
	...

Detailed Description

Calculation of KS matrix in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118.

Author

JGH

Function/Subroutine Documentation

build_xtb_ks_matrix()

subroutine, public xtb_ks_matrix::build_xtb_ks_matrix	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy,
		type(dbcsr_p_type), dimension(:), optional, pointer	ext_ks_matrix
	)

...

Parameters

qs_env	...
calculate_forces	...
just_energy	...
ext_ks_matrix	...

Definition at line 72 of file xtb_ks_matrix.F.

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