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Merge branch 'master' of github.com:scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2017-05-05 00:20:09 +02:00
commit 7ddeb37e92
4 changed files with 9 additions and 18 deletions
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13
ocaml/TaskServer.ml
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@ -70,16 +70,7 @@ let bind_socket ~socket_type ~socket ~port =
with with
| Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) ) | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
| other_exception -> raise other_exception | other_exception -> raise other_exception
in loop 60; in loop 60
let filename =
Printf.sprintf "/tmp/qp_run:%d" port
in
begin
match Sys.file_exists filename with
| `Yes -> Sys.remove filename
| _ -> ()
end;
ZMQ.Socket.bind socket ("ipc://"^filename)
let hostname = lazy ( let hostname = lazy (
@ -133,7 +124,7 @@ let stop ~port =
let req_socket = let req_socket =
ZMQ.Socket.create zmq_context ZMQ.Socket.req ZMQ.Socket.create zmq_context ZMQ.Socket.req
and address = and address =
Printf.sprintf "ipc:///tmp/qp_run:%d" port Printf.sprintf "tcp://localhost:%d" port
in in
ZMQ.Socket.set_linger_period req_socket 1_000_000; ZMQ.Socket.set_linger_period req_socket 1_000_000;
ZMQ.Socket.connect req_socket address; ZMQ.Socket.connect req_socket address;

2
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -147,7 +147,7 @@ program fci_zmq
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k) print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
print *, '-----' print *, '-----'
enddo enddo
call ezfio_set_full_ci_zmq_energy(CI_energy(1)) call ezfio_set_full_ci_zmq_energy(E_CI_before(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
endif endif

2
plugins/Full_CI_ZMQ/selection_buffer.irp.f
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@ -51,7 +51,7 @@ subroutine sort_selection_buffer(b)
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)), absval(b%cur), vals(size(b%val))) allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)), absval(b%cur), vals(size(b%val)))
absval = -dabs(b%val(:b%cur)) absval = b%val(:b%cur)
do i=1,b%cur do i=1,b%cur
iorder(i) = i iorder(i) = i
end do end do

10
src/Utils/sort.irp.f
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@ -202,11 +202,11 @@ BEGIN_TEMPLATE
if (isize < 2) then if (isize < 2) then
return return
endif endif
call sorted_$Xnumber(x,isize,n) ! call sorted_$Xnumber(x,isize,n)
if (isize == n) then ! if (isize == n) then
return ! return
endif ! endif
if ( isize < 32+n) then if ( isize < 16) then
call insertion_$Xsort(x,iorder,isize) call insertion_$Xsort(x,iorder,isize)
else else
call heap_$Xsort(x,iorder,isize) call heap_$Xsort(x,iorder,isize)