Routines for the calculation of molecular states. More...

Functions/Subroutines
subroutine, public	construct_molecular_states (molecule_set, mo_localized, mo_coeff, mo_eigenvalues, Hks, matrix_S, qs_env, wf_r, wf_g, loc_print_section, particles, tag, marked_states, ispin)
	constructs molecular states. mo_localized gets overwritten! More...

Detailed Description

Routines for the calculation of molecular states.

Function/Subroutine Documentation

subroutine, public molecular_states::construct_molecular_states	(	type(molecule_type), dimension(:), pointer	molecule_set,
		type(cp_fm_type), intent(in)	mo_localized,
		type(cp_fm_type), intent(in)	mo_coeff,
		real(kind=dp), dimension(:), pointer	mo_eigenvalues,
		type(dbcsr_type), pointer	Hks,
		type(dbcsr_type), pointer	matrix_S,
		type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(inout)	wf_r,
		type(pw_c1d_gs_type), intent(inout)	wf_g,
		type(section_vals_type), pointer	loc_print_section,
		type(particle_list_type), pointer	particles,
		character(len=*), intent(in)	tag,
		integer, dimension(:), pointer	marked_states,
		integer, intent(in)	ispin
	)

constructs molecular states. mo_localized gets overwritten!

Parameters

Definition at line 91 of file molecular_states.F.

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