xtb_matrices Module Reference

Calculation of Overlap and Hamiltonian matrices 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_matrices (qs_env, calculate_forces)
	...

Detailed Description

Calculation of Overlap and Hamiltonian matrices 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_matrices()

subroutine, public xtb_matrices::build_xtb_matrices	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
calculate_forces	...

Definition at line 110 of file xtb_matrices.F.

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