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

Functions
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, error)
	constructs molecular states. mo_localized gets overwritten!
Variables
CHARACTER(len=*), parameter, private	moduleN = 'molecular_states'
LOGICAL, parameter, private	debug_this_module = .FALSE.

Detailed Description

Routines for the calculation of molecular states.

Function Documentation

subroutine,public molecular_states::construct_molecular_states	(	TYPE(molecule_type),dimension(:),pointer	molecule_set,
		TYPE(cp_fm_type),pointer	mo_localized,
		TYPE(cp_fm_type),pointer	mo_coeff,
		REAL(KIND=dp),dimension(:),pointer	mo_eigenvalues,
		TYPE(cp_dbcsr_type),pointer	Hks,
		TYPE(cp_dbcsr_type),pointer	matrix_S,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(pw_p_type),intent(inout)	wf_r,
		TYPE(pw_p_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,
		TYPE(cp_error_type),intent(inout)	error
	)