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https://github.com/LCPQ/quantum_package
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Fixed state_average_weight.gz different from array
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parent
ee53802402
commit
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2
configure
vendored
2
configure
vendored
@ -497,7 +497,7 @@ def create_ninja_and_rc(l_installed):
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'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
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'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
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'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
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'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
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'',
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'',
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'if [[ $SHELL == "bash" ]] ; then',
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'if [[ $SHELL == "/bin/bash" ]] ; then',
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' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
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' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
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'fi',
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'fi',
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'',
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'',
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@ -119,21 +119,31 @@ end = struct
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;;
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;;
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let read_state_average_weight () =
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let read_state_average_weight () =
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if not (Ezfio.has_determinants_state_average_weight ()) then
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begin
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let n_states =
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let n_states =
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read_n_states ()
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read_n_states ()
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|> States_number.to_int
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|> States_number.to_int
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in
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in
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if not (Ezfio.has_determinants_state_average_weight ()) then
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begin
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let data =
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let data =
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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|> Array.map ~f:Positive_float.of_float
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|> Array.map ~f:Positive_float.of_float
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in
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in
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write_state_average_weight data;
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write_state_average_weight data
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end;
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end;
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let result =
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Ezfio.get_determinants_state_average_weight ()
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Ezfio.get_determinants_state_average_weight ()
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|> Ezfio.flattened_ezfio
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:Positive_float.of_float
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|> Array.map ~f:Positive_float.of_float
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in
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if Array.length result = n_states then
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result
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else
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let data =
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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|> Array.map ~f:Positive_float.of_float
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in
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(write_state_average_weight data; data)
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;;
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;;
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let read_expected_s2 () =
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let read_expected_s2 () =
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