Calculation of charge equilibration in xTB. More...

Functions/Subroutines
subroutine, public	xtb_eeq_calculation (qs_env, charges, cnumbers, eeq_sparam, eeq_energy, ef_energy, lambda)
	...
subroutine, public	xtb_eeq_forces (qs_env, charges, dcharges, qlagrange, cnumbers, dcnum, eeq_sparam)
	...
subroutine, public	xtb_eeq_lagrange (qs_env, dcharges, qlagrange, eeq_sparam)
	...

Detailed Description

Calculation of charge equilibration in xTB.

Function/Subroutine Documentation

subroutine, public xtb_eeq::xtb_eeq_calculation	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(inout)	charges,
		real(kind=dp), dimension(:), intent(in)	cnumbers,
		type(eeq_solver_type), intent(in)	eeq_sparam,
		real(kind=dp), intent(inout)	eeq_energy,
		real(kind=dp), intent(inout)	ef_energy,
		real(kind=dp), intent(inout)	lambda )

...

Parameters

Definition at line 77 of file xtb_eeq.F.

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subroutine, public xtb_eeq::xtb_eeq_forces	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	charges,
		real(kind=dp), dimension(:), intent(in)	dcharges,
		real(kind=dp), dimension(:), intent(out)	qlagrange,
		real(kind=dp), dimension(:), intent(in)	cnumbers,
		type(dcnum_type), dimension(:), intent(in)	dcnum,
		type(eeq_solver_type), intent(in)	eeq_sparam )

...

Parameters

Definition at line 228 of file xtb_eeq.F.

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subroutine, public xtb_eeq::xtb_eeq_lagrange	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	dcharges,
		real(kind=dp), dimension(:), intent(out)	qlagrange,
		type(eeq_solver_type), intent(in)	eeq_sparam )

...

Parameters

Definition at line 509 of file xtb_eeq.F.

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