partial_charges_oct_m Module Reference

Functions/Subroutines
subroutine, public	partial_charges_calculate (mesh, st, ions, hirshfeld_charges)
subroutine, public	partial_charges_compute_and_print_charges (mesh, st, ions, iunit)
	Computes and write partial charges to a file. More...

Function/Subroutine Documentation

partial_charges_calculate()

subroutine, public partial_charges_oct_m::partial_charges_calculate	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(ions_t), intent(in)	ions,
		real(real64), dimension(:), intent(out)	hirshfeld_charges
	)

Definition at line 136 of file partial_charges.F90.

partial_charges_compute_and_print_charges()

subroutine, public partial_charges_oct_m::partial_charges_compute_and_print_charges	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	iunit
	)

Computes and write partial charges to a file.

Definition at line 164 of file partial_charges.F90.