qs_dispersion_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dispersion_utils
	Set disperson types for DFT calculations.

Functions/Subroutines
subroutine, public	qs_dispersion_utils::xc_functional_to_d_name (xc_functional_name, d_functional_name)
	...
subroutine, public	qs_dispersion_utils::xc_functional_to_d4_name_int (xc_functional_id, xc_functional_name)
	...
subroutine, public	qs_dispersion_utils::xc_functional_detect_expanded (xc_fun_section, xc_functional_name)
	...
subroutine, public	qs_dispersion_utils::qs_dispersion_env_set (dispersion_env, xc_section)
	...
subroutine, public	qs_dispersion_utils::qs_write_dispersion (qs_env, dispersion_env, ounit)
	...
subroutine, public	qs_dispersion_utils::qs_scaling_dftd3 (s6, sr6, s8, ref_functional)
	...
subroutine, public	qs_dispersion_utils::qs_scaling_dftd3bj (s6, a1, s8, a2, ref_functional)
	...
integer function, public	qs_dispersion_utils::cellhash (cell, ncell)
	...