xtb_hcore.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	xtb_hcore::gfn0_huckel (qs_env, cnumbers, charges, huckel, dhuckel, dqhuckel, calculate_forces)
	...
subroutine, public	xtb_hcore::gfn1_huckel (qs_env, cnumbers, huckel, dhuckel, calculate_forces)
	...
subroutine, public	xtb_hcore::gfn0_kpair (qs_env, kijab)
	...
subroutine, public	xtb_hcore::gfn1_kpair (qs_env, kijab)
	...