mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-13 03:08:30 +02:00
Merge branch 'dev' into csf_verified
This commit is contained in:
vijay
GitHub
commit
872ed7f283
52
.drone.yml
Normal file
52
.drone.yml
Normal file
@ -0,0 +1,52 @@
|
||||
---
|
||||
kind: pipeline
|
||||
type: docker
|
||||
name: gfortran-debug
|
||||
|
||||
clone:
|
||||
depth: 10
|
||||
|
||||
steps:
|
||||
- name: configure debug
|
||||
image: scemama666/qp2_env
|
||||
commands:
|
||||
- ./configure -i all -c ./config/gfortran_debug.cfg
|
||||
- bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
|
||||
- bash -c "source quantum_package.rc ; exec qp_plugins install champ"
|
||||
|
||||
- name: compile debug
|
||||
image: scemama666/qp2_env
|
||||
commands:
|
||||
- bash -c "source quantum_package.rc ; exec ninja"
|
||||
|
||||
- name: testing debug
|
||||
image: scemama666/qp2_env
|
||||
commands:
|
||||
- bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
|
||||
|
||||
- name: configure fast
|
||||
image: scemama666/qp2_env
|
||||
commands:
|
||||
- ./configure -c ./config/gfortran_avx.cfg
|
||||
|
||||
- name: compile fast
|
||||
image: scemama666/qp2_env
|
||||
commands:
|
||||
- bash -c "source quantum_package.rc ; exec ninja"
|
||||
|
||||
- name: testing fast
|
||||
image: scemama666/qp2_env
|
||||
commands:
|
||||
- bash -c "source quantum_package.rc ; exec qp_test -a"
|
||||
|
||||
- name: notify
|
||||
image: drillster/drone-email
|
||||
settings:
|
||||
host:
|
||||
from_secret: hostname # irsamc.ups-tlse.fr
|
||||
from:
|
||||
from_secret: from # drone@irssv7.ups-tlse.fr
|
||||
recipients:
|
||||
from_secret: recipients # scemama@irsamc.ups-tlse.fr
|
||||
when:
|
||||
status: [changed, failure]
|
||||
@ -224,7 +224,7 @@ def write_ezfio(res, filename):
|
||||
exponent += [p.expo for p in b.prim]
|
||||
ang_mom.append(str.count(s, "z"))
|
||||
shell_prim_num.append(len(b.prim))
|
||||
shell_index += [nshell_tot+1] * len(b.prim)
|
||||
shell_index += [nshell_tot] * len(b.prim)
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
# W r i t e #
|
||||
|
||||
@ -7,12 +7,13 @@ setting all MOs as Active, except the n/2 first ones which are set as Core.
|
||||
If pseudo-potentials are used, all the MOs are set as Active.
|
||||
|
||||
Usage:
|
||||
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
|
||||
qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR
|
||||
|
||||
Options:
|
||||
-q --query Prints in the standard output the number of frozen MOs
|
||||
-l --large Use a small core
|
||||
-s --small Use a large core
|
||||
-u --unset Unset frozen core
|
||||
|
||||
|
||||
Default numbers of frozen electrons:
|
||||
@ -88,7 +89,9 @@ def main(arguments):
|
||||
elif charge <= 54: n_frozen += 9
|
||||
elif charge <= 86: n_frozen += 18
|
||||
elif charge <= 118: n_frozen += 27
|
||||
elif arguments["--unset"]:
|
||||
|
||||
n_frozen = 0
|
||||
else: # default
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge <= 4: pass
|
||||
|
||||
@ -60,19 +60,14 @@ def main(arguments):
|
||||
print("Running tests for %s"%(bats_file))
|
||||
print("")
|
||||
if arguments["-v"]:
|
||||
p = None
|
||||
if arguments["TEST"]:
|
||||
test = "export TEST=%s ; "%arguments["TEST"]
|
||||
else:
|
||||
test = ""
|
||||
try:
|
||||
os.system(test+" python3 bats_to_sh.py "+bats_file+
|
||||
os.system(test+" python3 bats_to_sh.py "+bats_file+
|
||||
"| bash")
|
||||
except:
|
||||
if p:
|
||||
p.terminate()
|
||||
else:
|
||||
subprocess.check_call(["bats", bats_file], env=os.environ)
|
||||
subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
|
||||
|
||||
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=64 -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=64 -DINTEL
|
||||
|
||||
|
||||
4
configure
vendored
4
configure
vendored
@ -281,8 +281,8 @@ EOF
|
||||
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar -zxf qp2-dependencies/bats-v1.1.0.tar.gz
|
||||
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
|
||||
tar -zxf qp2-dependencies/bats-v1.7.0.tar.gz
|
||||
( cd bats-core-1.7.0/ ; ./install.sh \${QP_ROOT})
|
||||
EOF
|
||||
|
||||
else
|
||||
|
||||
@ -56,3 +56,7 @@ let string_of_string s = s
|
||||
let list_map f l =
|
||||
List.rev_map f l
|
||||
|> List.rev
|
||||
|
||||
let socket_convert socket =
|
||||
((Obj.magic (Obj.repr socket)) : [ `Xsub ] Zmq.Socket.t )
|
||||
|
||||
|
||||
@ -2,7 +2,7 @@ open Qputils
|
||||
open Qptypes
|
||||
|
||||
type ezfio_or_address = EZFIO of string | ADDRESS of string
|
||||
type req_or_sub = REQ | SUB
|
||||
type req_or_sub = REQ | SUB
|
||||
|
||||
let localport = 42379
|
||||
|
||||
@ -29,7 +29,7 @@ let () =
|
||||
end;
|
||||
|
||||
let arg =
|
||||
let x =
|
||||
let x =
|
||||
match Command_line.anon_args () with
|
||||
| [x] -> x
|
||||
| _ -> begin
|
||||
@ -44,7 +44,7 @@ let () =
|
||||
in
|
||||
|
||||
|
||||
let localhost =
|
||||
let localhost =
|
||||
Lazy.force TaskServer.ip_address
|
||||
in
|
||||
|
||||
@ -52,28 +52,28 @@ let () =
|
||||
let long_address =
|
||||
match arg with
|
||||
| ADDRESS x -> x
|
||||
| EZFIO x ->
|
||||
let ic =
|
||||
| EZFIO x ->
|
||||
let ic =
|
||||
Filename.concat (Qpackage.ezfio_work x) "qp_run_address"
|
||||
|> open_in
|
||||
in
|
||||
let result =
|
||||
let result =
|
||||
input_line ic
|
||||
|> String.trim
|
||||
in
|
||||
close_in ic;
|
||||
result
|
||||
in
|
||||
|
||||
|
||||
let protocol, address, port =
|
||||
match String.split_on_char ':' long_address with
|
||||
| t :: a :: p :: [] -> t, a, int_of_string p
|
||||
| _ -> failwith @@
|
||||
| _ -> failwith @@
|
||||
Printf.sprintf "%s : Malformed address" long_address
|
||||
in
|
||||
|
||||
|
||||
let zmq_context =
|
||||
let zmq_context =
|
||||
Zmq.Context.create ()
|
||||
in
|
||||
|
||||
@ -105,10 +105,10 @@ let () =
|
||||
|
||||
|
||||
let create_socket sock_type bind_or_connect addr =
|
||||
let socket =
|
||||
let socket =
|
||||
Zmq.Socket.create zmq_context sock_type
|
||||
in
|
||||
let () =
|
||||
let () =
|
||||
try
|
||||
bind_or_connect socket addr
|
||||
with
|
||||
@ -131,37 +131,64 @@ let () =
|
||||
Sys.set_signal Sys.sigint handler;
|
||||
|
||||
|
||||
let new_thread req_or_sub addr_in addr_out =
|
||||
let new_thread_req addr_in addr_out =
|
||||
let socket_in, socket_out =
|
||||
match req_or_sub with
|
||||
| REQ ->
|
||||
create_socket Zmq.Socket.router Zmq.Socket.bind addr_in,
|
||||
create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out
|
||||
| SUB ->
|
||||
create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
|
||||
create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
|
||||
in
|
||||
|
||||
if req_or_sub = SUB then
|
||||
Zmq.Socket.subscribe socket_in "";
|
||||
|
||||
|
||||
|
||||
let action_in =
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
| SUB -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
let action_in =
|
||||
fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
|
||||
in
|
||||
|
||||
let action_out =
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
|
||||
| SUB -> (fun () -> () )
|
||||
let action_out =
|
||||
fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in
|
||||
in
|
||||
|
||||
let pollitem =
|
||||
Zmq.Poll.mask_of
|
||||
[| (socket_in, Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |]
|
||||
[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
|
||||
in
|
||||
|
||||
while !run_status do
|
||||
|
||||
let polling =
|
||||
Zmq.Poll.poll ~timeout:1000 pollitem
|
||||
in
|
||||
|
||||
match polling with
|
||||
| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
|
||||
| [| _ ; Some Zmq.Poll.In |] -> action_out ()
|
||||
| [| Some Zmq.Poll.In ; _ |] -> action_in ()
|
||||
| _ -> ()
|
||||
done;
|
||||
|
||||
Zmq.Socket.close socket_in;
|
||||
Zmq.Socket.close socket_out;
|
||||
in
|
||||
|
||||
let new_thread_sub addr_in addr_out =
|
||||
let socket_in, socket_out =
|
||||
create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
|
||||
create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
|
||||
in
|
||||
|
||||
Zmq.Socket.subscribe socket_in "";
|
||||
|
||||
|
||||
|
||||
let action_in =
|
||||
fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
|
||||
in
|
||||
|
||||
let action_out =
|
||||
fun () -> ()
|
||||
in
|
||||
|
||||
let pollitem =
|
||||
Zmq.Poll.mask_of
|
||||
[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
|
||||
in
|
||||
|
||||
|
||||
@ -173,8 +200,8 @@ let () =
|
||||
|
||||
match polling with
|
||||
| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
|
||||
| [| _ ; Some Zmq.Poll.In |] -> action_out ()
|
||||
| [| Some Zmq.Poll.In ; _ |] -> action_in ()
|
||||
| [| _ ; Some Zmq.Poll.In |] -> action_out ()
|
||||
| [| Some Zmq.Poll.In ; _ |] -> action_in ()
|
||||
| _ -> ()
|
||||
done;
|
||||
|
||||
@ -193,8 +220,8 @@ let () =
|
||||
Printf.sprintf "tcp://*:%d" localport
|
||||
in
|
||||
|
||||
let f () =
|
||||
new_thread REQ addr_in addr_out
|
||||
let f () =
|
||||
new_thread_req addr_in addr_out
|
||||
in
|
||||
|
||||
(Thread.create f) ()
|
||||
@ -211,8 +238,8 @@ let () =
|
||||
Printf.sprintf "tcp://*:%d" (localport+2)
|
||||
in
|
||||
|
||||
let f () =
|
||||
new_thread REQ addr_in addr_out
|
||||
let f () =
|
||||
new_thread_req addr_in addr_out
|
||||
in
|
||||
(Thread.create f) ()
|
||||
in
|
||||
@ -227,8 +254,8 @@ let () =
|
||||
Printf.sprintf "tcp://*:%d" (localport+1)
|
||||
in
|
||||
|
||||
let f () =
|
||||
new_thread SUB addr_in addr_out
|
||||
let f () =
|
||||
new_thread_sub addr_in addr_out
|
||||
in
|
||||
(Thread.create f) ()
|
||||
in
|
||||
@ -236,7 +263,7 @@ let () =
|
||||
|
||||
|
||||
let input_thread =
|
||||
let f () =
|
||||
let f () =
|
||||
let addr_out =
|
||||
match arg with
|
||||
| EZFIO _ -> None
|
||||
@ -248,22 +275,22 @@ let () =
|
||||
Printf.sprintf "tcp://*:%d" (localport+9)
|
||||
in
|
||||
|
||||
let socket_in =
|
||||
let socket_in =
|
||||
create_socket Zmq.Socket.rep Zmq.Socket.bind addr_in
|
||||
in
|
||||
|
||||
let socket_out =
|
||||
match addr_out with
|
||||
match addr_out with
|
||||
| Some addr_out -> Some (
|
||||
create_socket Zmq.Socket.req Zmq.Socket.connect addr_out)
|
||||
| None -> None
|
||||
in
|
||||
|
||||
let temp_file =
|
||||
let temp_file =
|
||||
Filename.temp_file "qp_tunnel" ".tar.gz"
|
||||
in
|
||||
|
||||
let get_ezfio_filename () =
|
||||
let get_ezfio_filename () =
|
||||
match arg with
|
||||
| EZFIO x -> x
|
||||
| ADDRESS _ ->
|
||||
@ -277,9 +304,9 @@ let () =
|
||||
end
|
||||
in
|
||||
|
||||
let get_input () =
|
||||
let get_input () =
|
||||
match arg with
|
||||
| EZFIO x ->
|
||||
| EZFIO x ->
|
||||
begin
|
||||
Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x
|
||||
|> Sys.command |> ignore;
|
||||
@ -291,11 +318,11 @@ let () =
|
||||
in
|
||||
ignore @@ Unix.lseek fd 0 Unix.SEEK_SET ;
|
||||
let bstr =
|
||||
Unix.map_file fd Bigarray.char
|
||||
Unix.map_file fd Bigarray.char
|
||||
Bigarray.c_layout false [| len |]
|
||||
|> Bigarray.array1_of_genarray
|
||||
in
|
||||
let result =
|
||||
let result =
|
||||
String.init len (fun i -> bstr.{i}) ;
|
||||
in
|
||||
Unix.close fd;
|
||||
@ -313,7 +340,7 @@ let () =
|
||||
end
|
||||
in
|
||||
|
||||
let () =
|
||||
let () =
|
||||
match socket_out with
|
||||
| None -> ()
|
||||
| Some socket_out ->
|
||||
@ -329,7 +356,7 @@ let () =
|
||||
| ADDRESS _ ->
|
||||
begin
|
||||
Printf.printf "Getting input... %!";
|
||||
let ezfio_filename =
|
||||
let ezfio_filename =
|
||||
get_ezfio_filename ()
|
||||
in
|
||||
Printf.printf "%s%!" ezfio_filename;
|
||||
@ -343,7 +370,7 @@ let () =
|
||||
|> Sys.command |> ignore ;
|
||||
let oc =
|
||||
Filename.concat (Qpackage.ezfio_work ezfio_filename) "qp_run_address"
|
||||
|> open_out
|
||||
|> open_out
|
||||
in
|
||||
Printf.fprintf oc "tcp://%s:%d\n" localhost localport;
|
||||
close_out oc;
|
||||
@ -359,9 +386,9 @@ let () =
|
||||
let action () =
|
||||
match Zmq.Socket.recv socket_in with
|
||||
| "get_input" -> get_input ()
|
||||
|> Zmq.Socket.send socket_in
|
||||
|> Zmq.Socket.send socket_in
|
||||
| "get_ezfio_filename" -> get_ezfio_filename ()
|
||||
|> Zmq.Socket.send socket_in
|
||||
|> Zmq.Socket.send socket_in
|
||||
| "test" -> Zmq.Socket.send socket_in "OK"
|
||||
| x -> Printf.sprintf "Message '%s' not understood" x
|
||||
|> Zmq.Socket.send socket_in
|
||||
@ -372,7 +399,7 @@ On remote hosts, create ssh tunnel using:
|
||||
ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s &
|
||||
Or from this host connect to clients using:
|
||||
ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> &
|
||||
%!"
|
||||
%!"
|
||||
(port ) localhost (localport )
|
||||
(port+1) localhost (localport+1)
|
||||
(port+2) localhost (localport+2)
|
||||
@ -392,12 +419,12 @@ Or from this host connect to clients using:
|
||||
match polling.(0) with
|
||||
| Some Zmq.Poll.In -> action ()
|
||||
| None -> ()
|
||||
| Some Zmq.Poll.In_out
|
||||
| Some Zmq.Poll.In_out
|
||||
| Some Zmq.Poll.Out -> ()
|
||||
|
||||
done;
|
||||
|
||||
let () =
|
||||
let () =
|
||||
match socket_out with
|
||||
| Some socket_out -> Zmq.Socket.close socket_out
|
||||
| None -> ()
|
||||
@ -415,7 +442,7 @@ Or from this host connect to clients using:
|
||||
Thread.join ocaml_thread;
|
||||
Zmq.Context.terminate zmq_context;
|
||||
Printf.printf "qp_tunnel exited properly.\n"
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
27
scripts/cipsi_save.sh
Normal file
27
scripts/cipsi_save.sh
Normal file
@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
#
|
||||
# This script runs a CIPSI calculation as a sequence of single CIPSI iterations.
|
||||
# After each iteration, the EZFIO directory is saved.
|
||||
#
|
||||
# Usage: cipsi_save [EZFIO_FILE] [NDET]
|
||||
#
|
||||
# Example: cipsi_save file.ezfio 10000
|
||||
|
||||
EZ=$1
|
||||
NDETMAX=$2
|
||||
|
||||
qp set_file ${EZ}
|
||||
qp reset -d
|
||||
qp set determinants read_wf true
|
||||
declare -i NDET
|
||||
NDET=1
|
||||
while [[ ${NDET} -lt ${NDETMAX} ]]
|
||||
do
|
||||
NDET=$(($NDET + $NDET))
|
||||
qp set determinants n_det_max $NDET
|
||||
qp run fci > ${EZ}.out
|
||||
NDET=$(qp get determinants n_det)
|
||||
mv ${EZ}.out ${EZ}.${NDET}.out
|
||||
cp -r ${EZ} ${EZ}.${NDET}
|
||||
done
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
! Spherical to cartesian transformation matrix obtained with
|
||||
! Horton (http://theochem.github.com/horton/, 2015)
|
||||
|
||||
! First index is the index of the carteisan AO, obtained by ao_power_index
|
||||
! First index is the index of the cartesian AO, obtained by ao_power_index
|
||||
! Second index is the index of the spherical AO
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
|
||||
|
||||
@ -34,3 +34,9 @@ doc: Maximum number of excitation for beta determinants with respect to the Hart
|
||||
interface: ezfio,ocaml,provider
|
||||
default: -1
|
||||
|
||||
[twice_hierarchy_max]
|
||||
type: integer
|
||||
doc: Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants
|
||||
interface: ezfio,ocaml,provider
|
||||
default: -1
|
||||
|
||||
|
||||
@ -290,9 +290,13 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
print '(A)', ' Samples Energy Variance Norm^2 Seconds'
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
! old
|
||||
!print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
!print '(A)', ' Samples Energy Variance Norm^2 Seconds'
|
||||
!print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
|
||||
print '(A)', ' Samples Energy PT2 Variance Norm^2 Convergence Seconds'
|
||||
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
|
||||
@ -316,7 +320,10 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
call set_multiple_levels_omp(.True.)
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
! old
|
||||
!print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
|
||||
|
||||
|
||||
do k=1,N_states
|
||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||
@ -414,6 +421,17 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
character(len=20) :: format_str1, str_error1, format_str2, str_error2
|
||||
character(len=20) :: format_str3, str_error3, format_str4, str_error4
|
||||
character(len=20) :: format_value1, format_value2, format_value3, format_value4
|
||||
character(len=20) :: str_value1, str_value2, str_value3, str_value4
|
||||
character(len=20) :: str_conv
|
||||
double precision :: value1, value2, value3, value4
|
||||
double precision :: error1, error2, error3, error4
|
||||
integer :: size1,size2,size3,size4
|
||||
|
||||
double precision :: conv_crit
|
||||
|
||||
sending =.False.
|
||||
|
||||
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
|
||||
@ -523,28 +541,74 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
|
||||
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
|
||||
if(c > 2) then
|
||||
eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
eqt = dsqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = eqt
|
||||
|
||||
eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
eqt = dsqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % variance(pt2_stoch_istate) = eqt
|
||||
|
||||
eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
eqta(:) = dsqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
|
||||
|
||||
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
|
||||
pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
pt2_data % variance(pt2_stoch_istate), &
|
||||
pt2_data_err % variance(pt2_stoch_istate), &
|
||||
pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
time-time0
|
||||
|
||||
value1 = pt2_data % pt2(pt2_stoch_istate) + E
|
||||
error1 = pt2_data_err % pt2(pt2_stoch_istate)
|
||||
value2 = pt2_data % pt2(pt2_stoch_istate)
|
||||
error2 = pt2_data_err % pt2(pt2_stoch_istate)
|
||||
value3 = pt2_data % variance(pt2_stoch_istate)
|
||||
error3 = pt2_data_err % variance(pt2_stoch_istate)
|
||||
value4 = pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)
|
||||
error4 = pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate)
|
||||
|
||||
! Max size of the values (FX.Y) with X=size
|
||||
size1 = 15
|
||||
size2 = 12
|
||||
size3 = 12
|
||||
size4 = 12
|
||||
|
||||
! To generate the format: number(error)
|
||||
call format_w_error(value1,error1,size1,8,format_value1,str_error1)
|
||||
call format_w_error(value2,error2,size2,8,format_value2,str_error2)
|
||||
call format_w_error(value3,error3,size3,8,format_value3,str_error3)
|
||||
call format_w_error(value4,error4,size4,8,format_value4,str_error4)
|
||||
|
||||
! value > string with the right format
|
||||
write(str_value1,'('//format_value1//')') value1
|
||||
write(str_value2,'('//format_value2//')') value2
|
||||
write(str_value3,'('//format_value3//')') value3
|
||||
write(str_value4,'('//format_value4//')') value4
|
||||
|
||||
! Convergence criterion
|
||||
conv_crit = dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
|
||||
write(str_conv,'(G10.3)') conv_crit
|
||||
|
||||
write(*,'(I10,X,X,A20,X,A16,X,A16,X,A16,X,A12,X,F10.1)') c,&
|
||||
adjustl(adjustr(str_value1)//'('//str_error1(1:1)//')'),&
|
||||
adjustl(adjustr(str_value2)//'('//str_error2(1:1)//')'),&
|
||||
adjustl(adjustr(str_value3)//'('//str_error3(1:1)//')'),&
|
||||
adjustl(adjustr(str_value4)//'('//str_error4(1:1)//')'),&
|
||||
adjustl(str_conv),&
|
||||
time-time0
|
||||
|
||||
! Old print
|
||||
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,1pE16.6,1pE16.6)', c, &
|
||||
! pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
! pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
! pt2_data % variance(pt2_stoch_istate), &
|
||||
! pt2_data_err % variance(pt2_stoch_istate), &
|
||||
! pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
! pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
! time-time0, &
|
||||
! pt2_data % pt2(pt2_stoch_istate), &
|
||||
! dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
! (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
|
||||
|
||||
if (stop_now .or. ( &
|
||||
(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
|
||||
@ -842,9 +906,8 @@ END_PROVIDER
|
||||
do t=1, pt2_N_teeth
|
||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||
if (tooth_width == 0.d0) then
|
||||
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
||||
tooth_width = max(1.d-15,sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))))
|
||||
endif
|
||||
ASSERT(tooth_width > 0.d0)
|
||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
||||
end do
|
||||
|
||||
@ -116,10 +116,10 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
|
||||
do k=1,n_tasks
|
||||
call pt2_alloc(pt2_data(k),N_states)
|
||||
b%cur = 0
|
||||
double precision :: time2
|
||||
call wall_time(time2)
|
||||
! double precision :: time2
|
||||
! call wall_time(time2)
|
||||
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
|
||||
call wall_time(time1)
|
||||
! call wall_time(time1)
|
||||
! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
|
||||
enddo
|
||||
call wall_time(time1)
|
||||
@ -190,8 +190,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
|
||||
|
||||
integer :: bsize ! Size of selection buffers
|
||||
logical :: sending
|
||||
double precision :: time_shift
|
||||
|
||||
PROVIDE global_selection_buffer global_selection_buffer_lock
|
||||
|
||||
call random_number(time_shift)
|
||||
time_shift = time_shift*15.d0
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
@ -209,6 +213,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
|
||||
|
||||
sending = .False.
|
||||
done = .False.
|
||||
double precision :: time0, time1
|
||||
call wall_time(time0)
|
||||
time0 = time0+time_shift
|
||||
do while (.not.done)
|
||||
|
||||
integer, external :: get_tasks_from_taskserver
|
||||
@ -244,19 +251,24 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
|
||||
done = .true.
|
||||
endif
|
||||
call sort_selection_buffer(b)
|
||||
call omp_set_lock(global_selection_buffer_lock)
|
||||
global_selection_buffer%mini = b%mini
|
||||
call merge_selection_buffers(b,global_selection_buffer)
|
||||
b%cur=0
|
||||
call omp_unset_lock(global_selection_buffer_lock)
|
||||
|
||||
call wall_time(time1)
|
||||
! if (time1-time0 > 15.d0) then
|
||||
call omp_set_lock(global_selection_buffer_lock)
|
||||
global_selection_buffer%mini = b%mini
|
||||
call merge_selection_buffers(b,global_selection_buffer)
|
||||
b%cur=0
|
||||
call omp_unset_lock(global_selection_buffer_lock)
|
||||
call wall_time(time0)
|
||||
! endif
|
||||
|
||||
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
||||
if ( iproc == 1 .or. i_generator < 100 .or. done) then
|
||||
call omp_set_lock(global_selection_buffer_lock)
|
||||
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
||||
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
|
||||
global_selection_buffer%cur = 0
|
||||
call omp_unset_lock(global_selection_buffer_lock)
|
||||
else
|
||||
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
||||
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
|
||||
endif
|
||||
|
||||
|
||||
@ -61,10 +61,14 @@ subroutine run_selection_slave(thread,iproc,energy)
|
||||
if (N /= buf%N) then
|
||||
print *, 'N=', N
|
||||
print *, 'buf%N=', buf%N
|
||||
print *, 'bug in ', irp_here
|
||||
stop '-1'
|
||||
print *, 'In ', irp_here, ': N /= buf%N'
|
||||
stop -1
|
||||
end if
|
||||
end if
|
||||
if (i_generator > N_det_generators) then
|
||||
print *, 'In ', irp_here, ': i_generator > N_det_generators'
|
||||
stop -1
|
||||
endif
|
||||
call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
|
||||
endif
|
||||
|
||||
|
||||
@ -195,7 +195,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
|
||||
integer :: l_a, nmax, idx
|
||||
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
|
||||
double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
allocate (indices(N_det), &
|
||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
||||
|
||||
@ -215,10 +218,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
i = psi_bilinear_matrix_rows(l_a)
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
|
||||
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k=k+1
|
||||
endif
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
@ -242,10 +246,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
idx = psi_det_sorted_order( &
|
||||
psi_bilinear_matrix_order( &
|
||||
psi_bilinear_matrix_transp_order(l_a)))
|
||||
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k=k+1
|
||||
endif
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
@ -253,8 +258,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
deallocate(exc_degree)
|
||||
nmax=k-1
|
||||
|
||||
call isort_noidx(indices,nmax)
|
||||
|
||||
! Start with 32 elements. Size will double along with the filtering.
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), &
|
||||
interesting(0:32), fullinteresting(0:32))
|
||||
@ -474,17 +477,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
! endif
|
||||
|
||||
do i=1,fullinteresting(0)
|
||||
do k=1,N_int
|
||||
fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
|
||||
fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
|
||||
enddo
|
||||
fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
|
||||
enddo
|
||||
|
||||
do i=1,interesting(0)
|
||||
do k=1,N_int
|
||||
minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
|
||||
minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
|
||||
enddo
|
||||
minilist(:,:,i) = psi_det_sorted(:,:,interesting(i))
|
||||
enddo
|
||||
|
||||
do s2=s1,2
|
||||
@ -572,6 +569,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
double precision, external :: diag_H_mat_elem_fock
|
||||
double precision :: E_shift
|
||||
double precision :: s_weight(N_states,N_states)
|
||||
logical, external :: is_in_wavefunction
|
||||
PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
|
||||
do jstate=1,N_states
|
||||
do istate=1,N_states
|
||||
@ -713,6 +711,25 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
if (do_cycle) cycle
|
||||
endif
|
||||
|
||||
if (twice_hierarchy_max >= 0) then
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
s = s + popcnt(ieor(det(k,1),det(k,2)))
|
||||
enddo
|
||||
if ( mod(s,2)>0 ) stop 'For now, hierarchy CI is defined only for an even number of electrons'
|
||||
if (excitation_ref == 1) then
|
||||
call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
|
||||
else if (excitation_ref == 2) then
|
||||
stop 'For now, hierarchy CI is defined only for a single reference determinant'
|
||||
! do k=1,N_dominant_dets_of_cfgs
|
||||
! call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
|
||||
! enddo
|
||||
endif
|
||||
integer :: twice_hierarchy
|
||||
twice_hierarchy = degree + s/2
|
||||
if (twice_hierarchy > twice_hierarchy_max) cycle
|
||||
endif
|
||||
|
||||
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||
|
||||
w = 0d0
|
||||
@ -783,7 +800,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
|
||||
alpha_h_psi = mat(istate, p1, p2)
|
||||
|
||||
pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
|
||||
do k=1,N_states
|
||||
pt2_data % overlap(k,istate) = pt2_data % overlap(k,istate) + coef(k) * coef(istate)
|
||||
end do
|
||||
pt2_data % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi
|
||||
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)
|
||||
|
||||
@ -834,8 +853,27 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
endif
|
||||
|
||||
end select
|
||||
|
||||
! To force the inclusion of determinants with a positive pt2 contribution
|
||||
if (e_pert(istate) > 1d-8) then
|
||||
w = -huge(1.0)
|
||||
endif
|
||||
|
||||
end do
|
||||
|
||||
!!!BEGIN_DEBUG
|
||||
! ! To check if the pt2 is taking determinants already in the wf
|
||||
! if (is_in_wavefunction(det(N_int,1),N_int)) then
|
||||
! print*, 'A determinant contributing to the pt2 is already in'
|
||||
! print*, 'the wave function:'
|
||||
! call print_det(det(N_int,1),N_int)
|
||||
! print*,'contribution to the pt2 for the states:', e_pert(:)
|
||||
! print*,'error in the filtering in'
|
||||
! print*, 'cipsi/selection.irp.f sub: selecte_singles_and_doubles'
|
||||
! print*, 'abort'
|
||||
! call abort
|
||||
! endif
|
||||
!!!END_DEBUG
|
||||
|
||||
integer(bit_kind) :: occ(N_int,2), n
|
||||
if (h0_type == 'CFG') then
|
||||
@ -1556,7 +1594,7 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
! Gives the indices(+1) of the bits set to 1 in the bit string
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: string(Nint)
|
||||
|
||||
@ -92,38 +92,51 @@ subroutine merge_selection_buffers(b1, b2)
|
||||
allocate(val(sze), detmp(N_int, 2, sze))
|
||||
i1=1
|
||||
i2=1
|
||||
do i=1,nmwen
|
||||
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
|
||||
exit
|
||||
else if (i1 > b1%cur) then
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
|
||||
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
|
||||
i2=i2+1
|
||||
else if (i2 > b2%cur) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
|
||||
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
if (b1%val(i1) <= b2%val(i2)) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
|
||||
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
|
||||
i1=i1+1
|
||||
|
||||
select case (N_int)
|
||||
BEGIN_TEMPLATE
|
||||
case $case
|
||||
do i=1,nmwen
|
||||
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
|
||||
exit
|
||||
else if (i1 > b1%cur) then
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:$N_int,1,i) = b2%det(1:$N_int,1,i2)
|
||||
detmp(1:$N_int,2,i) = b2%det(1:$N_int,2,i2)
|
||||
i2=i2+1
|
||||
else if (i2 > b2%cur) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:$N_int,1,i) = b1%det(1:$N_int,1,i1)
|
||||
detmp(1:$N_int,2,i) = b1%det(1:$N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
|
||||
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
|
||||
i2=i2+1
|
||||
if (b1%val(i1) <= b2%val(i2)) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:$N_int,1,i) = b1%det(1:$N_int,1,i1)
|
||||
detmp(1:$N_int,2,i) = b1%det(1:$N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:$N_int,1,i) = b2%det(1:$N_int,1,i2)
|
||||
detmp(1:$N_int,2,i) = b2%det(1:$N_int,2,i2)
|
||||
i2=i2+1
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
do i=nmwen+1,b2%N
|
||||
val(i) = 0.d0
|
||||
! detmp(1:$N_int,1,i) = 0_bit_kind
|
||||
! detmp(1:$N_int,2,i) = 0_bit_kind
|
||||
enddo
|
||||
SUBST [ case, N_int ]
|
||||
(1); 1;;
|
||||
(2); 2;;
|
||||
(3); 3;;
|
||||
(4); 4;;
|
||||
default; N_int;;
|
||||
END_TEMPLATE
|
||||
end select
|
||||
deallocate(b2%det, b2%val)
|
||||
do i=nmwen+1,b2%N
|
||||
val(i) = 0.d0
|
||||
detmp(1:N_int,1:2,i) = 0_bit_kind
|
||||
enddo
|
||||
b2%det => detmp
|
||||
b2%val => val
|
||||
b2%mini = min(b2%mini,b2%val(b2%N))
|
||||
|
||||
@ -62,6 +62,7 @@ subroutine run
|
||||
else
|
||||
call H_apply_cis
|
||||
endif
|
||||
print*,''
|
||||
print *, 'N_det = ', N_det
|
||||
print*,'******************************'
|
||||
print *, 'Energies of the states:'
|
||||
@ -69,11 +70,13 @@ subroutine run
|
||||
print *, i, CI_energy(i)
|
||||
enddo
|
||||
if (N_states > 1) then
|
||||
print*,'******************************'
|
||||
print*,'Excitation energies '
|
||||
print*,''
|
||||
print*,'******************************************************'
|
||||
print*,'Excitation energies (au) (eV)'
|
||||
do i = 2, N_states
|
||||
print*, i ,CI_energy(i) - CI_energy(1)
|
||||
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1)) * ha_to_ev
|
||||
enddo
|
||||
print*,''
|
||||
endif
|
||||
|
||||
call ezfio_set_cis_energy(CI_energy)
|
||||