mirror of https://gitlab.com/scemama/qmcchem.git
630 lines
16 KiB
OCaml
630 lines
16 KiB
OCaml
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(* File generated by ${QMCCHEM_PATH}/src/create_properties.py. Do not
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modify here
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*)
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type t =
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| Cpu
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| Wall
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| Accep
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| D_var_jast_a_up_dn
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| D_var_jast_a_up_up
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| D_var_jast_b_up_dn
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| D_var_jast_b_up_up
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| D_var_jast_core_a1
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| D_var_jast_core_b1
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| D_var_jast_een_e_a
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| D_var_jast_een_e_b
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| D_var_jast_een_n
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| D_var_jast_pen
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| Density1d
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| Dipole
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| Drift_mod
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| E_kin
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| E_loc
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| E_loc_one
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| E_loc_per_electron
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| E_loc_split_core
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| E_loc_two
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| E_nucl
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| E_pot
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| E_pot_one
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| N_s_inverted
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| N_s_updated
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| N_s_updates
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| Voronoi_charges
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| Voronoi_charges_covariance
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| Voronoi_dipoles
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| Wf_extension
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| D_var_jast_a_up_dn_qmcvar
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| D_var_jast_a_up_up_qmcvar
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| D_var_jast_b_up_dn_qmcvar
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| D_var_jast_b_up_up_qmcvar
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| D_var_jast_core_a1_qmcvar
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| D_var_jast_core_b1_qmcvar
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| D_var_jast_een_e_a_qmcvar
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| D_var_jast_een_e_b_qmcvar
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| D_var_jast_een_n_qmcvar
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| D_var_jast_pen_qmcvar
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| Density1d_qmcvar
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| Dipole_qmcvar
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| Drift_mod_qmcvar
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| E_kin_qmcvar
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| E_loc_qmcvar
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| E_loc_one_qmcvar
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| E_loc_per_electron_qmcvar
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| E_loc_split_core_qmcvar
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| E_loc_two_qmcvar
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| E_nucl_qmcvar
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| E_pot_qmcvar
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| E_pot_one_qmcvar
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| N_s_inverted_qmcvar
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| N_s_updated_qmcvar
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| N_s_updates_qmcvar
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| Voronoi_charges_qmcvar
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| Voronoi_charges_covariance_qmcvar
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| Voronoi_dipoles_qmcvar
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| Wf_extension_qmcvar
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;;
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let calc = function
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| Cpu
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| Wall
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| Accep -> true
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| D_var_jast_a_up_dn
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| D_var_jast_a_up_dn_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_a_up_dn ()) then
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Ezfio.get_properties_d_var_jast_a_up_dn ()
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else
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false
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end
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| D_var_jast_a_up_up
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| D_var_jast_a_up_up_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_a_up_up ()) then
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Ezfio.get_properties_d_var_jast_a_up_up ()
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else
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false
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end
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| D_var_jast_b_up_dn
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| D_var_jast_b_up_dn_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_b_up_dn ()) then
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Ezfio.get_properties_d_var_jast_b_up_dn ()
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else
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false
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end
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| D_var_jast_b_up_up
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| D_var_jast_b_up_up_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_b_up_up ()) then
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Ezfio.get_properties_d_var_jast_b_up_up ()
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else
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false
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end
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| D_var_jast_core_a1
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| D_var_jast_core_a1_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_core_a1 ()) then
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Ezfio.get_properties_d_var_jast_core_a1 ()
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else
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false
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end
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| D_var_jast_core_b1
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| D_var_jast_core_b1_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_core_b1 ()) then
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Ezfio.get_properties_d_var_jast_core_b1 ()
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else
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false
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end
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| D_var_jast_een_e_a
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| D_var_jast_een_e_a_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_een_e_a ()) then
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Ezfio.get_properties_d_var_jast_een_e_a ()
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else
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false
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end
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| D_var_jast_een_e_b
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| D_var_jast_een_e_b_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_een_e_b ()) then
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Ezfio.get_properties_d_var_jast_een_e_b ()
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else
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false
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end
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| D_var_jast_een_n
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| D_var_jast_een_n_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_een_n ()) then
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Ezfio.get_properties_d_var_jast_een_n ()
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else
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false
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end
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| D_var_jast_pen
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| D_var_jast_pen_qmcvar ->
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begin
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if (Ezfio.has_properties_d_var_jast_pen ()) then
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Ezfio.get_properties_d_var_jast_pen ()
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else
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false
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end
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| Density1d
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| Density1d_qmcvar ->
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begin
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if (Ezfio.has_properties_density1d ()) then
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Ezfio.get_properties_density1d ()
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else
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false
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end
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| Dipole
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| Dipole_qmcvar ->
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begin
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if (Ezfio.has_properties_dipole ()) then
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Ezfio.get_properties_dipole ()
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else
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false
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end
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| Drift_mod
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| Drift_mod_qmcvar ->
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begin
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if (Ezfio.has_properties_drift_mod ()) then
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Ezfio.get_properties_drift_mod ()
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else
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false
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end
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| E_kin
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| E_kin_qmcvar ->
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begin
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if (Ezfio.has_properties_e_kin ()) then
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Ezfio.get_properties_e_kin ()
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else
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false
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end
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| E_loc
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| E_loc_qmcvar ->
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begin
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if (Ezfio.has_properties_e_loc ()) then
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Ezfio.get_properties_e_loc ()
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else
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true
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end
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| E_loc_one
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| E_loc_one_qmcvar ->
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begin
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if (Ezfio.has_properties_e_loc_one ()) then
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Ezfio.get_properties_e_loc_one ()
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else
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false
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end
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| E_loc_per_electron
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| E_loc_per_electron_qmcvar ->
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begin
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if (Ezfio.has_properties_e_loc_per_electron ()) then
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Ezfio.get_properties_e_loc_per_electron ()
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else
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false
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end
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| E_loc_split_core
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| E_loc_split_core_qmcvar ->
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begin
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if (Ezfio.has_properties_e_loc_split_core ()) then
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Ezfio.get_properties_e_loc_split_core ()
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else
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false
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end
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| E_loc_two
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| E_loc_two_qmcvar ->
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begin
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if (Ezfio.has_properties_e_loc_two ()) then
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Ezfio.get_properties_e_loc_two ()
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else
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false
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end
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| E_nucl
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| E_nucl_qmcvar ->
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begin
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if (Ezfio.has_properties_e_nucl ()) then
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Ezfio.get_properties_e_nucl ()
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else
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false
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end
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| E_pot
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| E_pot_qmcvar ->
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begin
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if (Ezfio.has_properties_e_pot ()) then
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Ezfio.get_properties_e_pot ()
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else
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false
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end
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| E_pot_one
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| E_pot_one_qmcvar ->
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begin
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if (Ezfio.has_properties_e_pot_one ()) then
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Ezfio.get_properties_e_pot_one ()
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else
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false
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end
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| N_s_inverted
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| N_s_inverted_qmcvar ->
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begin
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if (Ezfio.has_properties_n_s_inverted ()) then
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Ezfio.get_properties_n_s_inverted ()
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else
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false
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end
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| N_s_updated
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| N_s_updated_qmcvar ->
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begin
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if (Ezfio.has_properties_n_s_updated ()) then
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Ezfio.get_properties_n_s_updated ()
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else
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false
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end
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| N_s_updates
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| N_s_updates_qmcvar ->
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begin
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if (Ezfio.has_properties_n_s_updates ()) then
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Ezfio.get_properties_n_s_updates ()
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else
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false
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end
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| Voronoi_charges
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| Voronoi_charges_qmcvar ->
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begin
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if (Ezfio.has_properties_voronoi_charges ()) then
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Ezfio.get_properties_voronoi_charges ()
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else
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false
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end
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| Voronoi_charges_covariance
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| Voronoi_charges_covariance_qmcvar ->
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begin
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if (Ezfio.has_properties_voronoi_charges_covariance ()) then
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Ezfio.get_properties_voronoi_charges_covariance ()
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else
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false
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end
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| Voronoi_dipoles
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| Voronoi_dipoles_qmcvar ->
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begin
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if (Ezfio.has_properties_voronoi_dipoles ()) then
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Ezfio.get_properties_voronoi_dipoles ()
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else
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false
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end
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| Wf_extension
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| Wf_extension_qmcvar ->
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begin
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if (Ezfio.has_properties_wf_extension ()) then
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Ezfio.get_properties_wf_extension ()
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else
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false
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end
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;;
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let u _ = ();;
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let set_calc = function
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| Cpu
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| Wall
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| Accep -> u
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| D_var_jast_a_up_dn
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| D_var_jast_a_up_dn_qmcvar ->
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Ezfio.set_properties_d_var_jast_a_up_dn
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| D_var_jast_a_up_up
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| D_var_jast_a_up_up_qmcvar ->
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Ezfio.set_properties_d_var_jast_a_up_up
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| D_var_jast_b_up_dn
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| D_var_jast_b_up_dn_qmcvar ->
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Ezfio.set_properties_d_var_jast_b_up_dn
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| D_var_jast_b_up_up
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| D_var_jast_b_up_up_qmcvar ->
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Ezfio.set_properties_d_var_jast_b_up_up
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| D_var_jast_core_a1
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| D_var_jast_core_a1_qmcvar ->
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Ezfio.set_properties_d_var_jast_core_a1
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| D_var_jast_core_b1
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| D_var_jast_core_b1_qmcvar ->
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Ezfio.set_properties_d_var_jast_core_b1
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| D_var_jast_een_e_a
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| D_var_jast_een_e_a_qmcvar ->
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Ezfio.set_properties_d_var_jast_een_e_a
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| D_var_jast_een_e_b
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| D_var_jast_een_e_b_qmcvar ->
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Ezfio.set_properties_d_var_jast_een_e_b
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| D_var_jast_een_n
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| D_var_jast_een_n_qmcvar ->
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Ezfio.set_properties_d_var_jast_een_n
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| D_var_jast_pen
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| D_var_jast_pen_qmcvar ->
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Ezfio.set_properties_d_var_jast_pen
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| Density1d
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| Density1d_qmcvar ->
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Ezfio.set_properties_density1d
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| Dipole
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| Dipole_qmcvar ->
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Ezfio.set_properties_dipole
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| Drift_mod
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| Drift_mod_qmcvar ->
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Ezfio.set_properties_drift_mod
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| E_kin
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| E_kin_qmcvar ->
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Ezfio.set_properties_e_kin
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| E_loc
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| E_loc_qmcvar ->
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Ezfio.set_properties_e_loc
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| E_loc_one
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| E_loc_one_qmcvar ->
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Ezfio.set_properties_e_loc_one
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| E_loc_per_electron
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| E_loc_per_electron_qmcvar ->
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Ezfio.set_properties_e_loc_per_electron
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| E_loc_split_core
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| E_loc_split_core_qmcvar ->
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Ezfio.set_properties_e_loc_split_core
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| E_loc_two
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| E_loc_two_qmcvar ->
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Ezfio.set_properties_e_loc_two
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| E_nucl
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| E_nucl_qmcvar ->
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Ezfio.set_properties_e_nucl
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| E_pot
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| E_pot_qmcvar ->
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Ezfio.set_properties_e_pot
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| E_pot_one
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| E_pot_one_qmcvar ->
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Ezfio.set_properties_e_pot_one
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| N_s_inverted
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| N_s_inverted_qmcvar ->
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Ezfio.set_properties_n_s_inverted
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| N_s_updated
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| N_s_updated_qmcvar ->
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Ezfio.set_properties_n_s_updated
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| N_s_updates
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| N_s_updates_qmcvar ->
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Ezfio.set_properties_n_s_updates
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| Voronoi_charges
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| Voronoi_charges_qmcvar ->
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Ezfio.set_properties_voronoi_charges
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| Voronoi_charges_covariance
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| Voronoi_charges_covariance_qmcvar ->
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Ezfio.set_properties_voronoi_charges_covariance
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| Voronoi_dipoles
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| Voronoi_dipoles_qmcvar ->
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Ezfio.set_properties_voronoi_dipoles
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| Wf_extension
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| Wf_extension_qmcvar ->
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Ezfio.set_properties_wf_extension
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;;
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let of_string s =
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match (String.lowercase s) with
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| "cpu" -> Cpu
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| "wall" -> Wall
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| "accep" -> Accep
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| "d_var_jast_a_up_dn" -> D_var_jast_a_up_dn
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| "d_var_jast_a_up_up" -> D_var_jast_a_up_up
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| "d_var_jast_b_up_dn" -> D_var_jast_b_up_dn
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| "d_var_jast_b_up_up" -> D_var_jast_b_up_up
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| "d_var_jast_core_a1" -> D_var_jast_core_a1
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| "d_var_jast_core_b1" -> D_var_jast_core_b1
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| "d_var_jast_een_e_a" -> D_var_jast_een_e_a
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| "d_var_jast_een_e_b" -> D_var_jast_een_e_b
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| "d_var_jast_een_n" -> D_var_jast_een_n
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| "d_var_jast_pen" -> D_var_jast_pen
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| "density1d" -> Density1d
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| "dipole" -> Dipole
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| "drift_mod" -> Drift_mod
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| "e_kin" -> E_kin
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| "e_loc" -> E_loc
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| "e_loc_one" -> E_loc_one
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| "e_loc_per_electron" -> E_loc_per_electron
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| "e_loc_split_core" -> E_loc_split_core
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| "e_loc_two" -> E_loc_two
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| "e_nucl" -> E_nucl
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| "e_pot" -> E_pot
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| "e_pot_one" -> E_pot_one
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| "n_s_inverted" -> N_s_inverted
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| "n_s_updated" -> N_s_updated
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| "n_s_updates" -> N_s_updates
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| "voronoi_charges" -> Voronoi_charges
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| "voronoi_charges_covariance" -> Voronoi_charges_covariance
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| "voronoi_dipoles" -> Voronoi_dipoles
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| "wf_extension" -> Wf_extension
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| "d_var_jast_a_up_dn_qmcvar" -> D_var_jast_a_up_dn_qmcvar
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| "d_var_jast_a_up_up_qmcvar" -> D_var_jast_a_up_up_qmcvar
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| "d_var_jast_b_up_dn_qmcvar" -> D_var_jast_b_up_dn_qmcvar
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| "d_var_jast_b_up_up_qmcvar" -> D_var_jast_b_up_up_qmcvar
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| "d_var_jast_core_a1_qmcvar" -> D_var_jast_core_a1_qmcvar
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| "d_var_jast_core_b1_qmcvar" -> D_var_jast_core_b1_qmcvar
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| "d_var_jast_een_e_a_qmcvar" -> D_var_jast_een_e_a_qmcvar
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| "d_var_jast_een_e_b_qmcvar" -> D_var_jast_een_e_b_qmcvar
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| "d_var_jast_een_n_qmcvar" -> D_var_jast_een_n_qmcvar
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| "d_var_jast_pen_qmcvar" -> D_var_jast_pen_qmcvar
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| "density1d_qmcvar" -> Density1d_qmcvar
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| "dipole_qmcvar" -> Dipole_qmcvar
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| "drift_mod_qmcvar" -> Drift_mod_qmcvar
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| "e_kin_qmcvar" -> E_kin_qmcvar
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| "e_loc_qmcvar" -> E_loc_qmcvar
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| "e_loc_one_qmcvar" -> E_loc_one_qmcvar
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| "e_loc_per_electron_qmcvar" -> E_loc_per_electron_qmcvar
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| "e_loc_split_core_qmcvar" -> E_loc_split_core_qmcvar
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| "e_loc_two_qmcvar" -> E_loc_two_qmcvar
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| "e_nucl_qmcvar" -> E_nucl_qmcvar
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| "e_pot_qmcvar" -> E_pot_qmcvar
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| "e_pot_one_qmcvar" -> E_pot_one_qmcvar
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| "n_s_inverted_qmcvar" -> N_s_inverted_qmcvar
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| "n_s_updated_qmcvar" -> N_s_updated_qmcvar
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| "n_s_updates_qmcvar" -> N_s_updates_qmcvar
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| "voronoi_charges_qmcvar" -> Voronoi_charges_qmcvar
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| "voronoi_charges_covariance_qmcvar" -> Voronoi_charges_covariance_qmcvar
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| "voronoi_dipoles_qmcvar" -> Voronoi_dipoles_qmcvar
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| "wf_extension_qmcvar" -> Wf_extension_qmcvar
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| p -> failwith ("unknown property "^p) ;;
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let to_string = function
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| Cpu -> "Cpu"
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| Wall -> "Wall"
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| Accep -> "Accep"
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| D_var_jast_a_up_dn -> "D_var_jast_a_up_dn"
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| D_var_jast_a_up_up -> "D_var_jast_a_up_up"
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| D_var_jast_b_up_dn -> "D_var_jast_b_up_dn"
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| D_var_jast_b_up_up -> "D_var_jast_b_up_up"
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| D_var_jast_core_a1 -> "D_var_jast_core_a1"
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| D_var_jast_core_b1 -> "D_var_jast_core_b1"
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| D_var_jast_een_e_a -> "D_var_jast_een_e_a"
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| D_var_jast_een_e_b -> "D_var_jast_een_e_b"
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| D_var_jast_een_n -> "D_var_jast_een_n"
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| D_var_jast_pen -> "D_var_jast_pen"
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| Density1d -> "Density1d"
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| Dipole -> "Dipole"
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| Drift_mod -> "Drift_mod"
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| E_kin -> "E_kin"
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| E_loc -> "E_loc"
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| E_loc_one -> "E_loc_one"
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| E_loc_per_electron -> "E_loc_per_electron"
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| E_loc_split_core -> "E_loc_split_core"
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| E_loc_two -> "E_loc_two"
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| E_nucl -> "E_nucl"
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| E_pot -> "E_pot"
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| E_pot_one -> "E_pot_one"
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| N_s_inverted -> "N_s_inverted"
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| N_s_updated -> "N_s_updated"
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| N_s_updates -> "N_s_updates"
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| Voronoi_charges -> "Voronoi_charges"
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| Voronoi_charges_covariance -> "Voronoi_charges_covariance"
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| Voronoi_dipoles -> "Voronoi_dipoles"
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| Wf_extension -> "Wf_extension"
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| D_var_jast_a_up_dn_qmcvar -> "D_var_jast_a_up_dn_qmcvar"
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| D_var_jast_a_up_up_qmcvar -> "D_var_jast_a_up_up_qmcvar"
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| D_var_jast_b_up_dn_qmcvar -> "D_var_jast_b_up_dn_qmcvar"
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| D_var_jast_b_up_up_qmcvar -> "D_var_jast_b_up_up_qmcvar"
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| D_var_jast_core_a1_qmcvar -> "D_var_jast_core_a1_qmcvar"
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|
| D_var_jast_core_b1_qmcvar -> "D_var_jast_core_b1_qmcvar"
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|
| D_var_jast_een_e_a_qmcvar -> "D_var_jast_een_e_a_qmcvar"
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| D_var_jast_een_e_b_qmcvar -> "D_var_jast_een_e_b_qmcvar"
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| D_var_jast_een_n_qmcvar -> "D_var_jast_een_n_qmcvar"
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| D_var_jast_pen_qmcvar -> "D_var_jast_pen_qmcvar"
|
|
| Density1d_qmcvar -> "Density1d_qmcvar"
|
|
| Dipole_qmcvar -> "Dipole_qmcvar"
|
|
| Drift_mod_qmcvar -> "Drift_mod_qmcvar"
|
|
| E_kin_qmcvar -> "E_kin_qmcvar"
|
|
| E_loc_qmcvar -> "E_loc_qmcvar"
|
|
| E_loc_one_qmcvar -> "E_loc_one_qmcvar"
|
|
| E_loc_per_electron_qmcvar -> "E_loc_per_electron_qmcvar"
|
|
| E_loc_split_core_qmcvar -> "E_loc_split_core_qmcvar"
|
|
| E_loc_two_qmcvar -> "E_loc_two_qmcvar"
|
|
| E_nucl_qmcvar -> "E_nucl_qmcvar"
|
|
| E_pot_qmcvar -> "E_pot_qmcvar"
|
|
| E_pot_one_qmcvar -> "E_pot_one_qmcvar"
|
|
| N_s_inverted_qmcvar -> "N_s_inverted_qmcvar"
|
|
| N_s_updated_qmcvar -> "N_s_updated_qmcvar"
|
|
| N_s_updates_qmcvar -> "N_s_updates_qmcvar"
|
|
| Voronoi_charges_qmcvar -> "Voronoi_charges_qmcvar"
|
|
| Voronoi_charges_covariance_qmcvar -> "Voronoi_charges_covariance_qmcvar"
|
|
| Voronoi_dipoles_qmcvar -> "Voronoi_dipoles_qmcvar"
|
|
| Wf_extension_qmcvar -> "Wf_extension_qmcvar"
|
|
;;
|
|
|
|
|
|
let is_scalar = function
|
|
| Cpu -> true
|
|
| Wall -> true
|
|
| Accep -> true
|
|
| D_var_jast_a_up_dn | D_var_jast_a_up_dn_qmcvar -> false
|
|
| D_var_jast_a_up_up | D_var_jast_a_up_up_qmcvar -> false
|
|
| D_var_jast_b_up_dn | D_var_jast_b_up_dn_qmcvar -> false
|
|
| D_var_jast_b_up_up | D_var_jast_b_up_up_qmcvar -> false
|
|
| D_var_jast_core_a1 | D_var_jast_core_a1_qmcvar -> false
|
|
| D_var_jast_core_b1 | D_var_jast_core_b1_qmcvar -> false
|
|
| D_var_jast_een_e_a | D_var_jast_een_e_a_qmcvar -> false
|
|
| D_var_jast_een_e_b | D_var_jast_een_e_b_qmcvar -> false
|
|
| D_var_jast_een_n | D_var_jast_een_n_qmcvar -> false
|
|
| D_var_jast_pen | D_var_jast_pen_qmcvar -> false
|
|
| Density1d | Density1d_qmcvar -> false
|
|
| Dipole | Dipole_qmcvar -> false
|
|
| Drift_mod | Drift_mod_qmcvar -> false
|
|
| E_kin | E_kin_qmcvar -> true
|
|
| E_loc | E_loc_qmcvar -> true
|
|
| E_loc_one | E_loc_one_qmcvar -> true
|
|
| E_loc_per_electron | E_loc_per_electron_qmcvar -> false
|
|
| E_loc_split_core | E_loc_split_core_qmcvar -> false
|
|
| E_loc_two | E_loc_two_qmcvar -> true
|
|
| E_nucl | E_nucl_qmcvar -> true
|
|
| E_pot | E_pot_qmcvar -> true
|
|
| E_pot_one | E_pot_one_qmcvar -> true
|
|
| N_s_inverted | N_s_inverted_qmcvar -> true
|
|
| N_s_updated | N_s_updated_qmcvar -> true
|
|
| N_s_updates | N_s_updates_qmcvar -> true
|
|
| Voronoi_charges | Voronoi_charges_qmcvar -> false
|
|
| Voronoi_charges_covariance | Voronoi_charges_covariance_qmcvar -> false
|
|
| Voronoi_dipoles | Voronoi_dipoles_qmcvar -> false
|
|
| Wf_extension | Wf_extension_qmcvar -> true
|
|
;;
|
|
|
|
|
|
let all = [ Cpu ; Wall ; Accep ;
|
|
D_var_jast_a_up_dn ; D_var_jast_a_up_up ; D_var_jast_b_up_dn ; D_var_jast_b_up_up ; D_var_jast_core_a1 ; D_var_jast_core_b1 ; D_var_jast_een_e_a ; D_var_jast_een_e_b ; D_var_jast_een_n ; D_var_jast_pen ; Density1d ; Dipole ; Drift_mod ; E_kin ; E_loc ; E_loc_one ; E_loc_per_electron ; E_loc_split_core ; E_loc_two ; E_nucl ; E_pot ; E_pot_one ; N_s_inverted ; N_s_updated ; N_s_updates ; Voronoi_charges ; Voronoi_charges_covariance ; Voronoi_dipoles ; Wf_extension ; ];;
|