xtb_hab_force Module Reference

Calculation of xTB Hamiltonian derivative 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_hab_force (qs_env, p_matrix)
	...

Detailed Description

Calculation of xTB Hamiltonian derivative 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_hab_force()

subroutine, public xtb_hab_force::build_xtb_hab_force	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), pointer	p_matrix
	)

...

Parameters

qs_env	...
p_matrix	...

Definition at line 79 of file xtb_hab_force.F.

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