xtb_ehess Module Reference

Calculation of Coulomb Hessian contributions in xTB. More...

Functions/Subroutines
subroutine, public	xtb_coulomb_hessian (qs_env, ks_matrix, charges1, mcharge1, mcharge)
	...

Detailed Description

Calculation of Coulomb Hessian contributions in xTB.

Author

JGH

Function/Subroutine Documentation

xtb_coulomb_hessian()

subroutine, public xtb_ehess::xtb_coulomb_hessian	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	ks_matrix,
		real(dp), dimension(:, :)	charges1,
		real(dp), dimension(:)	mcharge1,
		real(dp), dimension(:)	mcharge
	)

...

Parameters

qs_env	...
ks_matrix	...
charges1	...
mcharge1	...
mcharge	...

Definition at line 76 of file xtb_ehess.F.

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