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quantum_package
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State-average weights and Zsh fix

This commit is contained in:
Anthony Scemama 2017-12-21 22:59:27 +01:00
parent 37c07671da
commit 49d85cf27c
2 changed files with 50 additions and 9 deletions
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16
configure vendored
View File

@ -480,24 +480,24 @@ def create_ninja_and_rc(l_installed):
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
'qp_append_export () {',
' #Append path $2:${!1}. Add the semicolon only if ${!1} is defined',
' echo ${2}${!1:+:${!1}}',
'function qp_append_export () {',
' #Append path $2:${!1}. Add the semicolon only if ${!1} is defined',
' eval "value_1=\"\${$1}\""',
' echo ${2}${value_1:+:${value_1}}',
'}',
'export PYTHONPATH=$(qp_append_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',
'export PATH=$(qp_append_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)',
'export LD_LIBRARY_PATH=$(qp_append_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
'export LIBRARY_PATH=$(qp_append_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
'export C_INCLUDE_PATH=$(qp_append_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)'
'export C_INCLUDE_PATH=$(qp_append_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
'',
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
'if [[ $SHELL == "bash" ]] ; then',
' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
'fi',
'',
'# Choose the correct network interface',
'# export QP_NIC=ib0',
'# export QP_NIC=eth0',
'',
'# Choose how to start MPI processes',
'# export QP_MPIRUN="mpirun"',
''
]

43
ocaml/Input_determinants_by_hand.ml
View File

@ -11,6 +11,7 @@ module Determinants_by_hand : sig
expected_s2 : Positive_float.t;
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
state_average_weight : Positive_float.t array;
} [@@deriving sexp]
val read : unit -> t
val read_maybe : unit -> t option
@ -30,6 +31,7 @@ end = struct
expected_s2 : Positive_float.t;
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
state_average_weight : Positive_float.t array;
} [@@deriving sexp]
;;
@ -82,7 +84,6 @@ end = struct
|> Ezfio.set_determinants_n_det
;;
let read_n_states () =
if not (Ezfio.has_determinants_n_states ()) then
Ezfio.set_determinants_n_states 1
@ -96,6 +97,36 @@ end = struct
|> Ezfio.set_determinants_n_states
;;
let write_state_average_weight data =
let n_states =
read_n_states ()
|> States_number.to_int
in
let data =
Array.map ~f:Positive_float.to_float data
|> Array.to_list
in
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
|> Ezfio.set_determinants_state_average_weight
;;
let read_state_average_weight () =
if not (Ezfio.has_determinants_state_average_weight ()) then
begin
let n_states =
read_n_states ()
|> States_number.to_int
in
let data =
Array.init n_states (fun _ -> 1./.(float_of_int n_states))
|> Array.map ~f:Positive_float.of_float
in
write_state_average_weight data;
end;
Ezfio.get_determinants_state_average_weight ()
|> Ezfio.flattened_ezfio
|> Array.map ~f:Positive_float.of_float
;;
let read_expected_s2 () =
if not (Ezfio.has_determinants_expected_s2 ()) then
@ -205,6 +236,7 @@ end = struct
psi_coef = read_psi_coef () ;
psi_det = read_psi_det () ;
n_states = read_n_states () ;
state_average_weight = read_state_average_weight () ;
}
else
failwith "No molecular orbitals, so no determinants"
@ -228,6 +260,7 @@ end = struct
psi_coef ;
psi_det ;
n_states ;
state_average_weight ;
} =
write_n_int n_int ;
write_bit_kind bit_kind;
@ -236,6 +269,7 @@ end = struct
write_expected_s2 expected_s2;
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
write_state_average_weight state_average_weight;
;;
@ -288,12 +322,17 @@ Number of determinants ::
n_det = %s
State average weights ::
state_average_weight = (%s)
Determinants ::
%s
"
(b.expected_s2 |> Positive_float.to_string)
(b.n_det |> Det_number.to_string)
(b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:"\t")
det_text
|> Rst_string.of_string
;;
@ -307,6 +346,7 @@ bit_kind = %s
n_det = %s
n_states = %s
expected_s2 = %s
state_average_weight = %s
psi_coef = %s
psi_det = %s
"
@ -315,6 +355,7 @@ psi_det = %s
(b.n_det |> Det_number.to_string)
(b.n_states |> States_number.to_string)
(b.expected_s2 |> Positive_float.to_string)
(b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:",")
(b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
|> String.concat ~sep:", ")
(b.psi_det |> Array.to_list |> List.map ~f:(Determinant.to_string