qs_linres_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_linres_types
	Type definitiona for linear response calculations.

Functions/Subroutines
subroutine, public	qs_linres_types::linres_control_release (linres_control)
	... More...
subroutine, public	qs_linres_types::get_current_env (current_env, simple_done, simple_converged, full_done, nao, nstates, gauge, list_cubes, statetrueindex, gauge_name, basisfun_center, nbr_center, center_list, centers_set, psi1_p, psi1_rxp, psi1_D, p_psi0, rxp_psi0, jrho1_atom_set, jrho1_set, chi_tensor, chi_tensor_loc, gauge_atom_radius, rs_gauge, use_old_gauge_atom, chi_pbc, psi0_order)
	... More...
subroutine, public	qs_linres_types::get_nmr_env (nmr_env, n_nics, cs_atom_list, do_calc_cs_atom, r_nics, chemical_shift, chemical_shift_loc, chemical_shift_nics_loc, chemical_shift_nics, shift_gapw_radius, do_nics, interpolate_shift)
	... More...
subroutine, public	qs_linres_types::get_issc_env (issc_env, issc_on_atom_list, issc_gapw_radius, issc_loc, do_fc, do_sd, do_pso, do_dso, issc, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, matrix_efg, matrix_pso, matrix_dso, matrix_fc)
	... More...
subroutine, public	qs_linres_types::set_current_env (current_env, jrho1_atom_set, jrho1_set)
	... More...
subroutine, public	qs_linres_types::get_epr_env (epr_env, g_total, g_so, g_soo, nablavks_set, nablavks_atom_set, bind_set, bind_atom_set)
	... More...
subroutine, public	qs_linres_types::set_epr_env (epr_env, g_free_factor, g_soo_chicorr_factor, g_soo_factor, g_so_factor, g_so_factor_gapw, g_zke_factor, nablavks_set, nablavks_atom_set)
	... More...
subroutine, public	qs_linres_types::deallocate_nablavks_atom_set (nablavks_atom_set)
	... More...
subroutine, public	qs_linres_types::deallocate_jrho_atom_set (jrho_atom_set)
	... More...
subroutine, public	qs_linres_types::allocate_jrho_atom_rad (jrho1_atom, ispin, nr, na, max_iso_not0)
	... More...
subroutine, public	qs_linres_types::set2zero_jrho_atom_rad (jrho1_atom, ispin)
	... More...
subroutine, public	qs_linres_types::allocate_jrho_coeff (jrho1_atom_set, iatom, nsotot)
	... More...
subroutine, public	qs_linres_types::init_jrho_atom_set (jrho1_atom_set, atomic_kind_set, nspins)
	... More...
subroutine, public	qs_linres_types::init_nablavks_atom_set (nablavks_atom_set, atomic_kind_set, qs_kind_set, nspins)
	... More...
subroutine, public	qs_linres_types::get_polar_env (polar_env, do_raman, do_periodic, dBerry_psi0, polar, psi1_dBerry, run_stopped)
	... More...
subroutine, public	qs_linres_types::set_polar_env (polar_env, do_raman, do_periodic, dBerry_psi0, polar, psi1_dBerry, run_stopped)
	... More...
subroutine, public	qs_linres_types::polar_env_release (polar_env)
	Deallocate the polar environment. More...