xtb_ehess_force Module Reference

Calculation of forces for Coulomb contributions in response xTB. More...

Functions/Subroutines
subroutine, public	calc_xtb_ehess_force (qs_env, matrix_p0, matrix_p1, charges0, mcharge0, charges1, mcharge1, debug_forces)
	...

Detailed Description

Calculation of forces for Coulomb contributions in response xTB.

Author

JGH

Function/Subroutine Documentation

calc_xtb_ehess_force()

subroutine, public xtb_ehess_force::calc_xtb_ehess_force	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p0,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p1,
		real(kind=dp), dimension(:, :), intent(in)	charges0,
		real(kind=dp), dimension(:), intent(in)	mcharge0,
		real(kind=dp), dimension(:, :), intent(in)	charges1,
		real(kind=dp), dimension(:), intent(in)	mcharge1,
		logical, intent(in)	debug_forces
	)

...

Parameters

qs_env	...
matrix_p0	...
matrix_p1	...
charges0	...
mcharge0	...
charges1	...
mcharge1	...
debug_forces	...

Definition at line 84 of file xtb_ehess_force.F.

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