(git:58e3e09)
molecular_states.F File Reference

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Modules

module  molecular_states
 Routines for the calculation of molecular states.
 

Functions/Subroutines

subroutine, public molecular_states::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...