xas_env_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xas_env_types
	define create destroy get and put information in xas_env to calculate the x-ray absorption spectra

Functions/Subroutines
subroutine, public	xas_env_types::get_xas_env (xas_env, exc_state, nao, nvirtual, nvirtual2, centers_wfn, atom_of_state, exc_atoms, nexc_states, type_of_state, mykind_of_atom, mykind_of_kind, state_of_atom, spectrum, groundstate_coeff, ostrength_sm, dip_fm_set, excvec_coeff, excvec_overlap, unoccupied_orbs, unoccupied_evals, unoccupied_max_iter, unoccupied_eps, all_vectors, all_evals, my_gto_basis, qs_loc_env, stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, scf_env, scf_control)
	... More...
subroutine, public	xas_env_types::set_xas_env (xas_env, nexc_search, spin_channel, nexc_atoms, nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, xas_estate, xas_nelectron, homo_occ, scf_env, scf_control)
	... More...
subroutine, public	xas_env_types::xas_env_create (xas_env)
	... More...
subroutine, public	xas_env_types::xas_env_release (xas_env)
	... More...