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Moved n_states_diag

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This commit is contained in:
Anthony Scemama 2016-09-25 23:28:25 +02:00
parent 4d31da34ff
commit a30a00bab9
7 changed files with 18 additions and 64 deletions
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17
ocaml/Input_determinants_by_hand.ml
View File

@ -93,23 +93,6 @@ end = struct
;;
let read_n_states_diag () =
if not (Ezfio.has_determinants_n_states_diag ()) then
read_n_states ()
|> States_number.to_int
|> Ezfio.set_determinants_n_states_diag
;
Ezfio.get_determinants_n_states_diag ()
|> States_number.of_int
;;
let write_n_states_diag ~n_states n =
let n_states = States_number.to_int n_states
and n = States_number.to_int n
in
Ezfio.set_determinants_n_states_diag (max n_states n)
;;
let read_expected_s2 () =
if not (Ezfio.has_determinants_expected_s2 ()) then
begin

8
ocaml/qptypes_generator.ml
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@ -47,12 +47,8 @@ let input_data = "
* States_number : int
assert (x > 0) ;
if (x > 100) then
warning \"More than 100 states\";
if (Ezfio.has_determinants_n_states_diag ()) then
assert (x <= (Ezfio.get_determinants_n_states_diag ()))
else if (Ezfio.has_determinants_n_states ()) then
assert (x <= (Ezfio.get_determinants_n_states ()));
if (x > 1000) then
warning \"More than 1000 states\";
* Bit_kind_size : int
begin match x with

6
scripts/compilation/qp_create_ninja.py
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@ -796,10 +796,10 @@ def create_build_ninja_global():
l_string += ["build dummy_target: update_build_ninja_root",
"build ocaml_target: make_ocaml | dummy_target",
"build ocaml_target: make_ocaml all",
"",
"build all: make_all dummy_target ocaml_target",
"default all",
"build all: make_all dummy_target",
"default ocaml_target",
"",
"build clean: make_clean dummy_target",
"", ]

12
src/Davidson/EZFIO.cfg Normal file
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@ -0,0 +1,12 @@
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-12
[n_states_diag]
type: States_number
doc: n_states_diag
default: 1
interface: ezfio,provider,ocaml

12
src/Determinants/EZFIO.cfg
View File

@ -40,12 +40,6 @@ doc: Force the wave function to be an eigenfunction of S^2
interface: ezfio,provider,ocaml
default: False
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-12
[threshold_generators]
type: Threshold
doc: Thresholds on generators (fraction of the norm)
@ -58,12 +52,6 @@ doc: Thresholds on selectors (fraction of the norm)
interface: ezfio,provider,ocaml
default: 0.999
[n_states_diag]
type: States_number
doc: n_states_diag
default: 1
interface: ezfio,provider,ocaml
[n_int]
interface: ezfio
doc: n_int

2
src/Determinants/determinants.irp.f
View File

@ -11,7 +11,7 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
diag_algorithm = "Lapack"
endif
if (N_det < N_states_diag) then
if (N_det < N_states) then
diag_algorithm = "Lapack"
endif
END_PROVIDER

25
src/Determinants/options.irp.f
View File

@ -1,25 +0,0 @@
BEGIN_PROVIDER [ integer, N_states_diag ]
implicit none
BEGIN_DOC
! Number of states to consider for the diagonalization
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states_diag(has)
if (has) then
call ezfio_get_determinants_n_states_diag(N_states_diag)
else
N_states_diag = N_states
endif
if (N_states_diag < N_states) then
N_states_diag = N_states
endif
call write_time(output_determinants)
call write_int(output_determinants, N_states_diag, &
'N_states_diag')
END_PROVIDER