mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-31 23:33:42 +02:00
Fixing Ocaml
This commit is contained in:
parent
5e25738f53
commit
380169d219
@ -28,7 +28,7 @@ rule compile_ocaml_dep
|
||||
pool = console
|
||||
|
||||
rule compile_ocaml
|
||||
command = cd ocaml ; ninja $target
|
||||
command = cd ocaml ; make $target
|
||||
description = Compiling OCaml tools
|
||||
pool = console
|
||||
|
||||
|
@ -8,12 +8,12 @@ ao_basis
|
||||
ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
|
||||
|
||||
mo_basis
|
||||
mo_tot_num integer
|
||||
mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
|
||||
mo_classif character (mo_basis_mo_tot_num)
|
||||
mo_energy real (mo_basis_mo_tot_num)
|
||||
mo_occ real (mo_basis_mo_tot_num)
|
||||
mo_symmetry character*(8) (mo_basis_mo_tot_num)
|
||||
mo_num integer
|
||||
mo_coef real (ao_basis_ao_num,mo_basis_mo_num)
|
||||
mo_classif character (mo_basis_mo_num)
|
||||
mo_energy real (mo_basis_mo_num)
|
||||
mo_occ real (mo_basis_mo_num)
|
||||
mo_symmetry character*(8) (mo_basis_mo_num)
|
||||
|
||||
electrons
|
||||
elec_alpha_num integer
|
||||
|
@ -86,7 +86,7 @@ let update_raw_data ?(locked=true) () =
|
||||
in
|
||||
let files =
|
||||
let result =
|
||||
if Sys.is_directory dir_name then
|
||||
if Sys.file_exists dir_name && Sys.is_directory dir_name then
|
||||
begin
|
||||
Sys.readdir dir_name
|
||||
|> Array.map (fun x -> dir_name^x)
|
||||
|
@ -166,7 +166,7 @@ let help () =
|
||||
|
||||
|
||||
|
||||
let set_specs specs_in =
|
||||
let set_specs ?(no_help=false) specs_in =
|
||||
specs := { short='h' ;
|
||||
long ="help" ;
|
||||
doc ="Prints the help message." ;
|
||||
@ -188,11 +188,20 @@ let set_specs specs_in =
|
||||
)
|
||||
in
|
||||
|
||||
Getopt.parse_cmdline cmd_specs (fun x -> anon_args := !anon_args @ [x]);
|
||||
let cmdline =
|
||||
Sys.argv
|
||||
|> Array.to_list
|
||||
|> List.filter (fun x -> x <> "")
|
||||
|> Array.of_list
|
||||
in
|
||||
Getopt.parse cmd_specs (fun x -> anon_args := !anon_args @ [x])
|
||||
cmdline 1 (Array.length cmdline -1);
|
||||
|
||||
if show_help () then
|
||||
|
||||
if not no_help && (show_help ()) then
|
||||
(help () ; exit 0);
|
||||
|
||||
|
||||
(* Check that all mandatory arguments are set *)
|
||||
List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs
|
||||
|> List.iter (fun x ->
|
||||
|
@ -117,7 +117,7 @@ val help : unit -> unit
|
||||
|
||||
(** Sets the specification list as a list of tuples:
|
||||
( short option, long option, documentation, argument ) *)
|
||||
val set_specs : description list -> unit
|
||||
val set_specs : ?no_help:bool -> description list -> unit
|
||||
|
||||
|
||||
(** Returns the list of anonymous arguments *)
|
||||
|
@ -788,7 +788,7 @@ end = struct
|
||||
let doc = "Type of Jastrow factor [ None | Core | Simple ]"
|
||||
|
||||
let of_string s =
|
||||
match String.capitalize (String.trim s) with
|
||||
match String.capitalize_ascii (String.trim s) with
|
||||
| "Core" -> Core
|
||||
| "Simple" -> Simple
|
||||
| "None" -> None
|
||||
|
@ -24,7 +24,6 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qmcchem.native
|
||||
|
||||
|
||||
default: $(ALL_EXE)
|
||||
mv qmcchem.native $(QMCCHEM_PATH)/bin/qmcchem
|
||||
|
||||
tests: $(ALL_TESTS)
|
||||
|
||||
|
149
ocaml/Md5.ml
149
ocaml/Md5.ml
@ -1,149 +0,0 @@
|
||||
open Core
|
||||
|
||||
(** Directory containing the list of input files. The directory is created is inexistant. *)
|
||||
let input_directory = lazy (
|
||||
|
||||
let ezfio_filename =
|
||||
Lazy.force Qputils.ezfio_filename
|
||||
in
|
||||
|
||||
let dirname =
|
||||
Filename.concat ezfio_filename "input"
|
||||
in
|
||||
|
||||
begin
|
||||
match ( Sys.is_directory dirname ) with
|
||||
| `No -> Unix.mkdir dirname
|
||||
| _ -> ()
|
||||
end ;
|
||||
|
||||
dirname
|
||||
)
|
||||
|
||||
|
||||
(** List of files responsible for the MD5 key of the input *)
|
||||
let files_to_track = [
|
||||
"ao_basis/ao_coef.gz" ;
|
||||
"ao_basis/ao_expo.gz" ;
|
||||
"ao_basis/ao_nucl.gz" ;
|
||||
"ao_basis/ao_num" ;
|
||||
"ao_basis/ao_power.gz" ;
|
||||
"ao_basis/ao_prim_num.gz" ;
|
||||
"electrons/elec_alpha_num" ;
|
||||
"electrons/elec_beta_num" ;
|
||||
"electrons/elec_walk_num" ;
|
||||
"jastrow/jast_type" ;
|
||||
"mo_basis/mo_coef.gz" ;
|
||||
"mo_basis/mo_tot_num" ;
|
||||
"nuclei/nucl_charge.gz" ;
|
||||
"nuclei/nucl_coord.gz" ;
|
||||
"nuclei/nucl_num" ;
|
||||
"simulation/ci_threshold" ;
|
||||
"simulation/nucl_fitcusp_factor" ;
|
||||
"simulation/jast_a_up_dn" ;
|
||||
"simulation/jast_a_up_up" ;
|
||||
"simulation/jast_b_up_dn" ;
|
||||
"simulation/jast_b_up_up" ;
|
||||
"simulation/jast_core_a1" ;
|
||||
"simulation/jast_core_a2" ;
|
||||
"simulation/jast_core_b1" ;
|
||||
"simulation/jast_core_b2" ;
|
||||
"simulation/jast_een_e_a.gz" ;
|
||||
"simulation/jast_een_e_b.gz" ;
|
||||
"simulation/jast_een_n.gz" ;
|
||||
"simulation/jast_pen.gz" ;
|
||||
"simulation/method" ;
|
||||
"simulation/time_step" ;
|
||||
"simulation/dmc_projection_time" ;
|
||||
"spindeterminants/bit_kind" ;
|
||||
"spindeterminants/n_det" ;
|
||||
"spindeterminants/n_det_alpha" ;
|
||||
"spindeterminants/n_det_beta" ;
|
||||
"spindeterminants/n_int" ;
|
||||
"spindeterminants/n_states" ;
|
||||
"spindeterminants/psi_coef_matrix_columns.gz" ;
|
||||
"spindeterminants/psi_coef_matrix_rows.gz" ;
|
||||
"spindeterminants/psi_coef_matrix_values.gz" ;
|
||||
"spindeterminants/psi_det_alpha.gz" ;
|
||||
"spindeterminants/psi_det_beta.gz" ;
|
||||
"/pseudo/do_pseudo" ;
|
||||
"/pseudo/mo_pseudo_grid.gz" ;
|
||||
"/pseudo/pseudo_dz_kl.gz";
|
||||
"/pseudo/pseudo_klocmax" ;
|
||||
"/pseudo/pseudo_n_k.gz" ;
|
||||
"/pseudo/pseudo_v_kl.gz" ;
|
||||
"/pseudo/pseudo_grid_rmax" ;
|
||||
"/pseudo/pseudo_kmax" ;
|
||||
"/pseudo/pseudo_n_kl.gz" ;
|
||||
"/pseudo/pseudo_dz_k.gz" ;
|
||||
"/pseudo/pseudo_grid_size" ;
|
||||
"/pseudo/pseudo_v_k.gz" ;
|
||||
]
|
||||
|
||||
|
||||
(** Get an MD5 ke from the content of a file. *)
|
||||
let hash_file filename =
|
||||
match Sys.is_file filename with
|
||||
| `Yes ->
|
||||
begin
|
||||
In_channel.with_file filename ~f:(fun ic ->
|
||||
Cryptokit.hash_channel (Cryptokit.Hash.md5 ()) ic
|
||||
|> Cryptokit.transform_string (Cryptokit.Hexa.encode ()) )
|
||||
end
|
||||
| _ -> ""
|
||||
|
||||
|
||||
(** Cache containing the current value of the MD5 hash. *)
|
||||
let _hash =
|
||||
ref None
|
||||
|
||||
(** Get the hash correcponding to the EZFIO file. *)
|
||||
let hash () =
|
||||
let compute_hash () =
|
||||
let ezfio_filename =
|
||||
Lazy.force Qputils.ezfio_filename
|
||||
in
|
||||
let old_md5 =
|
||||
if Ezfio.has_simulation_md5_key () then
|
||||
Ezfio.get_simulation_md5_key ()
|
||||
else
|
||||
""
|
||||
in
|
||||
let md5_string =
|
||||
files_to_track
|
||||
|> List.map ~f:(fun x -> Printf.sprintf "%s/%s" ezfio_filename x)
|
||||
|> List.map ~f:hash_file
|
||||
|> String.concat
|
||||
in
|
||||
|
||||
let new_md5 =
|
||||
md5_string
|
||||
|> Cryptokit.hash_string (Cryptokit.Hash.md5 ())
|
||||
|> Cryptokit.transform_string (Cryptokit.Hexa.encode ())
|
||||
in
|
||||
if (new_md5 <> old_md5) then
|
||||
begin
|
||||
Printf.eprintf "Info : MD5 key changed\n %s\n-> %s\n%!" old_md5 new_md5 ;
|
||||
Ezfio.set_simulation_md5_key new_md5
|
||||
end
|
||||
;
|
||||
new_md5
|
||||
in
|
||||
match (!_hash) with
|
||||
| Some key -> key
|
||||
| None ->
|
||||
begin
|
||||
let key =
|
||||
compute_hash ()
|
||||
in
|
||||
_hash := Some key ;
|
||||
key
|
||||
end
|
||||
|
||||
(** Reset the cache of the MD5 hash. *)
|
||||
let reset_hash () =
|
||||
_hash := None;
|
||||
ignore (hash ())
|
||||
|
||||
|
||||
|
@ -10,7 +10,7 @@ let input_directory = lazy (
|
||||
in
|
||||
|
||||
begin
|
||||
if not (Sys.is_directory dirname) then
|
||||
if not (Sys.file_exists dirname && Sys.is_directory dirname) then
|
||||
Unix.mkdir dirname 0o777
|
||||
end ;
|
||||
|
||||
|
@ -36,13 +36,12 @@ let run ?(daemon=true) ezfio_filename =
|
||||
Printf.printf "Generating initial walkers...\n%!";
|
||||
match Unix.fork () with
|
||||
| 0 ->
|
||||
Unix.execv
|
||||
Unix.execvp
|
||||
(Lazy.force Qmcchem_config.qmc_create_walkers)
|
||||
[|"qmc_create_walkers" ; ezfio_filename|]
|
||||
| pid ->
|
||||
begin
|
||||
let pid', status = Unix.waitpid [] pid in
|
||||
assert (status = Unix.WEXITED 0);
|
||||
ignore @@ Unix.waitpid [] pid;
|
||||
Printf.printf "Initial walkers ready\n%!"
|
||||
end
|
||||
end
|
||||
@ -348,8 +347,8 @@ let run ?(daemon=true) ezfio_filename =
|
||||
Lazy.force Block.dir_name
|
||||
in
|
||||
let () =
|
||||
if not (Sys.is_directory dirname) then
|
||||
Unix.mkdir dirname 0o600
|
||||
if not ( Sys.file_exists dirname && Sys.is_directory dirname ) then
|
||||
Unix.mkdir dirname 0o755
|
||||
in
|
||||
Filename.concat dirname (
|
||||
hostname ^ "." ^ (string_of_int dataserver_pid)
|
||||
|
@ -252,12 +252,12 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
|
||||
Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
|
||||
in
|
||||
let rec clean_dir y =
|
||||
if Sys.is_directory y then
|
||||
if Sys.file_exists y && Sys.is_directory y then
|
||||
begin
|
||||
Sys.readdir y
|
||||
|> Array.map (fun x -> Filename.concat y x)
|
||||
|> Array.iter (function x ->
|
||||
if Sys.is_directory x then
|
||||
if Sys.file_exists x && Sys.is_directory x then
|
||||
clean_dir x
|
||||
else
|
||||
Sys.remove x
|
||||
|
@ -48,7 +48,7 @@ let run ezfio_filename dataserver =
|
||||
*)
|
||||
let () =
|
||||
try
|
||||
Unix.mkdir tmpdir 0o600;
|
||||
Unix.mkdir tmpdir 0o755;
|
||||
Unix.chdir tmpdir
|
||||
with
|
||||
| Unix.Unix_error _ ->
|
||||
@ -69,7 +69,7 @@ let run ezfio_filename dataserver =
|
||||
| pid ->
|
||||
try
|
||||
Unix.kill pid 0 ;
|
||||
ignore @@ Unix.execv prog argv
|
||||
ignore @@ Unix.execvp prog argv
|
||||
with
|
||||
| Unix.Unix_error (Unix.ESRCH, _, _) -> ()
|
||||
end
|
||||
|
@ -10,7 +10,7 @@ let run ezfio_filename =
|
||||
[| qmcchem_info ; ezfio_filename |]
|
||||
in
|
||||
ignore @@
|
||||
Unix.execv prog argv
|
||||
Unix.execvp prog argv
|
||||
|
||||
let command () =
|
||||
let open Command_line in
|
||||
|
@ -224,7 +224,7 @@ let command () =
|
||||
doc="Display the convergence of the error of the property by merging blocks";
|
||||
arg=With_arg "<string>"; };
|
||||
|
||||
{ short='h' ; long="histogram" ; opt=Optional ;
|
||||
{ short='i' ; long="histogram" ; opt=Optional ;
|
||||
doc="Display the histogram of the property blocks" ;
|
||||
arg=With_arg "<string>"; };
|
||||
|
||||
|
@ -48,7 +48,6 @@ let full_run ?(start_dataserver=true) ezfio_filename =
|
||||
end;
|
||||
|
||||
|
||||
(*
|
||||
(* Check if the Zmq Rep socket is open *)
|
||||
let test_open_rep_socket () =
|
||||
let zmq_context =
|
||||
@ -86,7 +85,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
|
||||
| n ->
|
||||
if (not (test_open_rep_socket ())) then
|
||||
begin
|
||||
Unix.sleepf 0.5;
|
||||
Unix.sleep 2;
|
||||
count (n-1);
|
||||
end
|
||||
else
|
||||
@ -94,7 +93,6 @@ let full_run ?(start_dataserver=true) ezfio_filename =
|
||||
in
|
||||
if (not (count 300)) then
|
||||
Watchdog.kill ();
|
||||
*)
|
||||
Unix.sleep 3;
|
||||
|
||||
|
||||
|
@ -13,7 +13,7 @@ let set_ezfio_filename ezfio_filename =
|
||||
failwith (ezfio_filename^" does not exist")
|
||||
in
|
||||
let () =
|
||||
if Sys.is_directory ezfio_filename then
|
||||
if Sys.file_exists ezfio_filename && Sys.is_directory ezfio_filename then
|
||||
Ezfio.set_file ezfio_filename
|
||||
else
|
||||
failwith ("Error : "^ezfio_filename^" is not a directory")
|
||||
@ -34,13 +34,30 @@ let ezfio_filename = lazy (
|
||||
match f with
|
||||
| "EZFIO_File" ->
|
||||
begin
|
||||
if (Array.length Sys.argv = 1) then
|
||||
let args =
|
||||
Command_line.anon_args ()
|
||||
|> Array.of_list
|
||||
in
|
||||
if (Array.length args < 1) then
|
||||
failwith "Error : EZFIO directory not specified on the command line\n";
|
||||
Sys.argv.(1)
|
||||
args.(0)
|
||||
end
|
||||
| f -> f
|
||||
in
|
||||
set_ezfio_filename full_path;
|
||||
|
||||
(*
|
||||
(* Check if input directory is present *)
|
||||
let dirname = Filename.concat full_path "input" in
|
||||
if not (Sys.file_exists dirname) then
|
||||
Unix.mkdir dirname 0o755;
|
||||
|
||||
(* Check if blocks directory is present *)
|
||||
let dirname = Filename.concat full_path "blocks" in
|
||||
if not (Sys.file_exists dirname) then
|
||||
Unix.mkdir dirname 0o755;
|
||||
*)
|
||||
|
||||
!Ezfio.ezfio_filename
|
||||
)
|
||||
|
||||
|
@ -686,7 +686,7 @@ let compress_files () =
|
||||
Filename.concat "qmc" rand_num
|
||||
in
|
||||
try
|
||||
Unix.mkdir tmp_dir 0o600;
|
||||
Unix.mkdir tmp_dir 0o755;
|
||||
tmp_dir
|
||||
with _ -> raise (Sys_error "Cannot create temp dir")
|
||||
in
|
||||
|
@ -1,16 +1,16 @@
|
||||
let _list = ref [] ;;
|
||||
let _running = ref false;;
|
||||
let _threads = ref [] ;;
|
||||
let _list = ref []
|
||||
let _running = ref false
|
||||
let _threads = ref []
|
||||
|
||||
(** Kill the current process and all children *)
|
||||
let kill () =
|
||||
let kill pid =
|
||||
Unix.kill pid Sys.sigint;
|
||||
Unix.kill pid Sys.sigkill;
|
||||
Printf.printf "Killed %d\n%!" pid
|
||||
in
|
||||
List.iter kill (!_list);
|
||||
exit 1
|
||||
;;
|
||||
|
||||
|
||||
|
||||
(** Start watchdog *)
|
||||
@ -50,7 +50,7 @@ let start () =
|
||||
in
|
||||
_threads := ( (Thread.create f) () ) :: (!_threads)
|
||||
end
|
||||
;;
|
||||
|
||||
|
||||
(** Stop watchdog *)
|
||||
let stop () =
|
||||
@ -58,14 +58,14 @@ let stop () =
|
||||
_running := false
|
||||
else
|
||||
failwith "Watchdog error: Already stopped"
|
||||
;;
|
||||
|
||||
|
||||
(** Add a PID to tracking *)
|
||||
let add pid =
|
||||
if (not !_running) then
|
||||
start ();
|
||||
_list := pid :: (!_list)
|
||||
;;
|
||||
|
||||
|
||||
(** Remove a PID from tracking *)
|
||||
let del pid =
|
||||
@ -82,14 +82,13 @@ let del pid =
|
||||
match (!_list) with
|
||||
| [] -> if (!_running) then stop ()
|
||||
| _ -> ()
|
||||
;;
|
||||
|
||||
|
||||
(** Fork and exec a new process *)
|
||||
let fork_exec ~prog ~args () =
|
||||
let pid =
|
||||
match Unix.fork () with
|
||||
| 0 -> (* Chile process *)
|
||||
let _ = Unix.execv prog args in 0
|
||||
| 0 -> Unix.execvp prog args
|
||||
| pid -> pid
|
||||
in
|
||||
|
||||
@ -111,11 +110,11 @@ let fork_exec ~prog ~args () =
|
||||
in
|
||||
_threads := ( (Thread.create f) () ) :: (!_threads);
|
||||
pid
|
||||
;;
|
||||
|
||||
|
||||
(** Wait for threads to finish *)
|
||||
let join () =
|
||||
(* if (!_running) then stop (); *)
|
||||
List.iter Thread.join (!_threads);
|
||||
assert (not !_running)
|
||||
;;
|
||||
|
||||
|
@ -1,36 +1,60 @@
|
||||
let update_command_line () =
|
||||
let last = (Array.length Sys.argv) - 2 in
|
||||
Sys.argv.(0) <- Sys.argv.(0) ^ " " ^ Sys.argv.(1);
|
||||
Sys.argv.(0) <- Sys.argv.(0) ^ "_" ^ Sys.argv.(1);
|
||||
for i=1 to last do
|
||||
Sys.argv.(i) <- Sys.argv.(i+1)
|
||||
done;
|
||||
Sys.argv.(last+1) <- "--"
|
||||
Sys.argv.(last+1) <- ""
|
||||
|
||||
|
||||
let help () =
|
||||
Printf.printf "
|
||||
qmcchem - QMC=Chem command
|
||||
|
||||
Usage:
|
||||
|
||||
qmcchem [-h] COMMAND
|
||||
|
||||
Arguments:
|
||||
|
||||
COMMAND QMC=Chem command to run :
|
||||
[run|edit|stop|result|md5|info|debug]
|
||||
|
||||
Options:
|
||||
|
||||
-h --help Prints the help message.
|
||||
|
||||
Description:
|
||||
|
||||
Driver for subcommands.
|
||||
|
||||
"
|
||||
|
||||
let () =
|
||||
let open Command_line in
|
||||
begin
|
||||
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");
|
||||
set_description_doc "Driver for subcommands.";
|
||||
set_specs []
|
||||
end;
|
||||
|
||||
if Array.length Sys.argv < 2 then
|
||||
(Command_line.help (); failwith "Inconsistent command line");
|
||||
(help (); failwith "Inconsistent command line") ;
|
||||
|
||||
let command = Sys.argv.(1) in
|
||||
update_command_line ();
|
||||
Command_line.reset ();
|
||||
|
||||
match command with
|
||||
| "debug" -> let open Qmcchem_debug in command ()
|
||||
| "edit" -> let open Qmcchem_edit in command ()
|
||||
| "info" -> let open Qmcchem_info in command ()
|
||||
| "md5" -> let open Qmcchem_md5 in command ()
|
||||
| "result" -> let open Qmcchem_result in command ()
|
||||
| "run" -> let open Qmcchem_run in command ()
|
||||
| "stop" -> let open Qmcchem_stop in command ()
|
||||
| _ -> (Command_line.help () ; failwith "Inconsistent command line")
|
||||
match String.trim Sys.argv.(1) with
|
||||
| "-h" | "--help" ->
|
||||
begin
|
||||
help () ;
|
||||
exit 0
|
||||
end
|
||||
| _ ->
|
||||
begin
|
||||
let command =
|
||||
Sys.argv.(1)
|
||||
in
|
||||
update_command_line ();
|
||||
|
||||
match command with
|
||||
| "debug" -> let open Qmcchem_debug in command ()
|
||||
| "edit" -> let open Qmcchem_edit in command ()
|
||||
| "info" -> let open Qmcchem_info in command ()
|
||||
| "md5" -> let open Qmcchem_md5 in command ()
|
||||
| "result" -> let open Qmcchem_result in command ()
|
||||
| "run" -> let open Qmcchem_run in command ()
|
||||
| "stop" -> let open Qmcchem_stop in command ()
|
||||
| _ -> (help () ; failwith "Inconsistent command line")
|
||||
end
|
||||
|
||||
|
@ -296,7 +296,7 @@ let input_lines filename =
|
||||
let create_ezfio_handler () =
|
||||
let lines =
|
||||
input_lines "ezfio.ml"
|
||||
|> List.mapi (fun i l -> if i > 470 then Some l else None)
|
||||
|> List.mapi (fun i l -> if i > 474 then Some l else None)
|
||||
|> List.filter (fun x -> x <> None)
|
||||
|> List.map (fun x ->
|
||||
match x with
|
||||
|
@ -1,7 +1,7 @@
|
||||
#!/bin/bash
|
||||
# This script is supposed to run in $QMCCHEM_PATH
|
||||
|
||||
ninja -C ocaml clean
|
||||
make -C ocaml clean
|
||||
if [[ -d src/IRPF90_temp ]]
|
||||
then
|
||||
ninja -C src/IRPF90_temp -t clean
|
||||
|
@ -8,4 +8,4 @@ fi
|
||||
|
||||
cd ${QMCCHEM_PATH}/ocaml || exit -1
|
||||
|
||||
exec ninja -f generated.ninja ${@} || exit -1
|
||||
exec make
|
||||
|
@ -52,7 +52,7 @@ data = [ \
|
||||
]
|
||||
|
||||
data_no_set = [\
|
||||
("mo_basis_mo_tot_num" , "integer" , ""),
|
||||
("mo_basis_mo_num" , "integer" , ""),
|
||||
("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
||||
("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
||||
("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
|
||||
|
@ -410,7 +410,7 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
|
||||
END_DOC
|
||||
|
||||
mo_tot_num = -1
|
||||
call get_mo_basis_mo_tot_num(mo_tot_num)
|
||||
call get_mo_basis_mo_num(mo_tot_num)
|
||||
if (mo_tot_num <= 0) then
|
||||
call abrt(irp_here,'Total number of MOs can''t be <0')
|
||||
endif
|
||||
|
Loading…
Reference in New Issue
Block a user