LCPQ/qp2
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2022-06-10 09:43:51 +02:00
commit 5c66b316b9
8 changed files with 117 additions and 91 deletions
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7
bin/qp_test
View File

@ -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+
"| 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)

4
configure vendored
View File

@ -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

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
Subproject commit 242151e03d1d6bf042387226431d82d35845686a

4
ocaml/Qputils.ml
View File

@ -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 )

57
ocaml/qp_tunnel.ml
View File

@ -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 ->
in
let action_in =
fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
in
let action_out =
fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in
in
let pollitem =
Zmq.Poll.mask_of
[| (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
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)
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 () -> () )
fun () -> ()
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
@ -194,7 +221,7 @@ let () =
in
let f () =
new_thread REQ addr_in addr_out
new_thread_req addr_in addr_out
in
(Thread.create f) ()
@ -212,7 +239,7 @@ let () =
in
let f () =
new_thread REQ addr_in addr_out
new_thread_req addr_in addr_out
in
(Thread.create f) ()
in
@ -228,7 +255,7 @@ let () =
in
let f () =
new_thread SUB addr_in addr_out
new_thread_sub addr_in addr_out
in
(Thread.create f) ()
in

46
src/fci/40.fci.bats
View File

@ -37,48 +37,48 @@ function run_stoch() {
qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000
qp set_frozen_core
run_stoch -49.14104086 0.0001 10000
run_stoch -49.14097596 0.0001 10000
}
@test "NH3" { # 0:00:11
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.24474790 1.e-5 10000
run -56.24474908 1.e-5 10000
}
@test "DHNO" { # 0:00:10
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.45901042 1.e-4 10000
run -130.45904647 1.e-4 10000
}
@test "HCO" { # 0:01:16
qp set_file hco.ezfio
run_stoch -113.41658256 1.e-3 50000
run_stoch -113.41448940 2.e-3 50000
}
@test "H2O2" { # 0:01:48
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run_stoch -151.02317880 2.e-3 100000
run_stoch -151.02437936 2.e-3 100000
}
@test "HBO" { # 0:00:46
[[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio
run_stoch -100.22361288 1.e-4 50000
run_stoch -100.221198108988 2.e-3 50000
}
@test "H2O" { # 0:01:05
[[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio
run_stoch -76.24347962 1.e-4 100000
run_stoch -76.241332121813 1.e-3 100000
}
@test "ClO" { # 0:03:07
[[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio
run_stoch -534.58202840 1.e-3 100000
run_stoch -534.573564655419 1.e-3 100000
}
@test "SO" { # 0:01:49
@ -90,99 +90,99 @@ function run_stoch() {
@test "H2S" { # 0:01:12
[[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio
run_stoch -398.87187312 1.e-3 50000
run_stoch -398.865173546866 1.e-3 50000
}
@test "OH" { # 0:00:41
[[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio
run_stoch -75.62393829 1.e-3 50000
run_stoch -75.6193013819546 1.e-3 50000
}
@test "SiH2_3B1" { # 0:00:50
[[ -n $TRAVIS ]] && skip
qp set_file sih2_3b1.ezfio
run_stoch -290.02083172 3.e-5 50000
run_stoch -290.01754869 3.e-5 50000
}
@test "H3COH" { # 0:01:05
[[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio
run_stoch -115.22625460 2.e-3 50000
run_stoch -115.224147057725 2.e-3 50000
}
@test "SiH3" { # 0:01:09
[[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio
run_stoch -5.57818759 1.e-3 50000
run_stoch -5.57812512359276 1.e-3 50000
}
@test "CH4" { # 0:02:06
[[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run_stoch -40.24195947 1.e-4 100000
run_stoch -40.2419474611994 1.e-4 100000
}
@test "ClF" { # 0:01:55
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
run_stoch -559.20157348 1.e-3 50000
run_stoch -559.20666465 1.e-2 50000
}
@test "SO2" { # 0:00:24
[[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
run_stoch -41.57468087 1.e-4 50000
run_stoch -41.57468756 1.e-4 50000
}
@test "C2H2" { # 0:00:57
[[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run_stoch -12.38655876 1.e-3 50000
run_stoch -12.3862664765532 1.e-3 50000
}
@test "N2" { # 0:01:15
[[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run_stoch -109.31133266 2.e-3 50000
run_stoch -109.311954243348 2.e-3 50000
}
@test "N2H4" { # 0:00:51
[[ -n $TRAVIS ]] && skip
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run_stoch -111.38161063 1.e-3 50000
run_stoch -111.38119165053 1.e-3 50000
}
@test "CO2" { # 0:01:00
[[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run_stoch -188.00154729 2.e-3 50000
run_stoch -188.002190327443 2.e-3 50000
}
@test "[Cu(NH3)4]2+" { # 0:01:53
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run_stoch -1862.98705091 1.e-05 50000
run_stoch -1862.98705340328 1.e-05 50000
}
@test "HCN" { # 0:01:26
[[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run_stoch -93.09855896 5.e-4 50000
run_stoch -93.0980746734051 5.e-4 50000
}
@test "F2" { # 0:03:34
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.30821487 0.002 100000
run_stoch -199.307512211742 0.002 100000
}

2
src/iterations/print_extrapolation.irp.f
View File

@ -41,7 +41,7 @@ subroutine print_extrapolated_energy
enddo
print *, ''
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(min(N_iter,3),1:N_states))
end subroutine

2
tests/bats/common.bats.sh
View File

@ -46,7 +46,7 @@ function test_exe() {
run_only_test() {
if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" != "$1" ]]; then
if [[ -z $BATS_TEST_FILENAME ]] ; then
if [[ -z "$BATS_TEST_FILENAME" ]] ; then
exit 0
else
skip