qs_harris_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_harris_utils
	Harris method environment setup and handling.

Functions/Subroutines
subroutine, public	qs_harris_utils::harris_env_create (qs_env, harris_env, harris_section)
	Allocates and intitializes harris_env.
subroutine, public	qs_harris_utils::harris_write_input (harris_env)
	Print out the Harris method input section.
subroutine, public	qs_harris_utils::harris_density_update (qs_env, harris_env)
	...
subroutine, public	qs_harris_utils::calculate_harris_density (qs_env, rhoin, rho_struct)
	...
subroutine, public	qs_harris_utils::harris_set_potentials (harris_env, vh_rspace, vxc_rspace)
	...
subroutine, public	qs_harris_utils::harris_energy_correction (qs_env, calculate_forces)
	...