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https://github.com/LCPQ/quantum_package
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State-average weights and Zsh fix
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parent
37c07671da
commit
49d85cf27c
16
configure
vendored
16
configure
vendored
@ -480,24 +480,24 @@ def create_ninja_and_rc(l_installed):
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'export QP_PYTHON={0}'.format(":".join(l_python)), "",
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'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
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'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
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'qp_append_export () {',
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' #Append path $2:${!1}. Add the semicolon only if ${!1} is defined',
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' echo ${2}${!1:+:${!1}}',
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'function qp_append_export () {',
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' #Append path $2:${!1}. Add the semicolon only if ${!1} is defined',
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' eval "value_1=\"\${$1}\""',
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' echo ${2}${value_1:+:${value_1}}',
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'}',
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'export PYTHONPATH=$(qp_append_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',
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'export PATH=$(qp_append_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)',
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'export LD_LIBRARY_PATH=$(qp_append_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
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'export LIBRARY_PATH=$(qp_append_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
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'export C_INCLUDE_PATH=$(qp_append_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)'
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'export C_INCLUDE_PATH=$(qp_append_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
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'',
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'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
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'if [[ $SHELL == "bash" ]] ; then',
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' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
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'fi',
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'',
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'# Choose the correct network interface',
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'# export QP_NIC=ib0',
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'# export QP_NIC=eth0',
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'',
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'# Choose how to start MPI processes',
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'# export QP_MPIRUN="mpirun"',
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''
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]
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@ -11,6 +11,7 @@ module Determinants_by_hand : sig
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expected_s2 : Positive_float.t;
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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} [@@deriving sexp]
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val read : unit -> t
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val read_maybe : unit -> t option
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@ -30,6 +31,7 @@ end = struct
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expected_s2 : Positive_float.t;
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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} [@@deriving sexp]
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;;
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@ -82,7 +84,6 @@ end = struct
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|> Ezfio.set_determinants_n_det
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;;
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let read_n_states () =
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if not (Ezfio.has_determinants_n_states ()) then
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Ezfio.set_determinants_n_states 1
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@ -96,6 +97,36 @@ end = struct
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|> Ezfio.set_determinants_n_states
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;;
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let write_state_average_weight data =
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let n_states =
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read_n_states ()
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|> States_number.to_int
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in
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let data =
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Array.map ~f:Positive_float.to_float data
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|> Array.to_list
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in
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
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|> Ezfio.set_determinants_state_average_weight
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;;
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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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read_n_states ()
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|> States_number.to_int
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in
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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;
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end;
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Ezfio.get_determinants_state_average_weight ()
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:Positive_float.of_float
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;;
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let read_expected_s2 () =
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if not (Ezfio.has_determinants_expected_s2 ()) then
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@ -205,6 +236,7 @@ end = struct
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psi_coef = read_psi_coef () ;
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psi_det = read_psi_det () ;
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n_states = read_n_states () ;
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state_average_weight = read_state_average_weight () ;
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}
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else
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failwith "No molecular orbitals, so no determinants"
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@ -228,6 +260,7 @@ end = struct
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psi_coef ;
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psi_det ;
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n_states ;
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state_average_weight ;
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} =
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write_n_int n_int ;
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write_bit_kind bit_kind;
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@ -236,6 +269,7 @@ end = struct
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write_expected_s2 expected_s2;
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write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
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write_state_average_weight state_average_weight;
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;;
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@ -288,12 +322,17 @@ Number of determinants ::
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n_det = %s
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State average weights ::
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state_average_weight = (%s)
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Determinants ::
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%s
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"
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(b.expected_s2 |> Positive_float.to_string)
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(b.n_det |> Det_number.to_string)
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(b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:"\t")
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det_text
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|> Rst_string.of_string
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;;
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@ -307,6 +346,7 @@ bit_kind = %s
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n_det = %s
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n_states = %s
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expected_s2 = %s
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state_average_weight = %s
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psi_coef = %s
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psi_det = %s
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"
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@ -315,6 +355,7 @@ psi_det = %s
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(b.n_det |> Det_number.to_string)
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(b.n_states |> States_number.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:",")
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(b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
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|> String.concat ~sep:", ")
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(b.psi_det |> Array.to_list |> List.map ~f:(Determinant.to_string
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