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https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Fixed minor bugs
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parent
2454862cb0
commit
be00409eaf
@ -1,6 +1,6 @@
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open Core.Std;;
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open Core.Std
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type t = float with sexp;;
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type t = float with sexp
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let of_float x = x
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let of_float x = x
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let of_int i = Float.of_int i
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let of_int i = Float.of_int i
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@ -14,5 +14,4 @@ let to_string x =
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Printf.sprintf "+%f" x
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Printf.sprintf "+%f" x
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else
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else
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Printf.sprintf "%f" x
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Printf.sprintf "%f" x
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;;
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@ -22,6 +22,11 @@ let update ~cur_value bar =
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let increment_end bar =
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let increment_end bar =
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{ bar with end_value=(bar.end_value +. 1.) ; dirty=false }
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{ bar with end_value=(bar.end_value +. 1.) ; dirty=false }
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let clear bar =
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Printf.eprintf " \r%!";
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None
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let increment_cur bar =
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let increment_cur bar =
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{ bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
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{ bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
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@ -212,7 +212,7 @@ let end_job msg program_state rep_socket pair_socket =
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reply_ok rep_socket;
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reply_ok rep_socket;
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{ program_state with
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{ program_state with
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state = None ;
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state = None ;
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progress_bar = None ;
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progress_bar = Progress_bar.clear ();
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}
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}
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in
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in
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@ -128,7 +128,7 @@ program fci_zmq
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double precision :: relative_error
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double precision :: relative_error
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relative_error=1.d-3
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relative_error=1.d-3
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pt2 = 0.d0
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pt2 = 0.d0
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if (N_states > 1) then
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if (N_states == 1) then
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print *, 'Stochastic PT2'
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print *, 'Stochastic PT2'
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call ZMQ_pt2(E_CI_before(1), pt2,relative_error) ! Stochastic PT2
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call ZMQ_pt2(E_CI_before(1), pt2,relative_error) ! Stochastic PT2
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else
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else
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@ -32,7 +32,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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sum2above = 0d0
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sum2above = 0d0
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Nabove = 0d0
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Nabove = 0d0
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
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!call random_seed()
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!call random_seed()
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@ -52,15 +52,13 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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print *, '========== ================ ================'
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print *, '========== ================ ================'
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do while(.true.)
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do while(.true.)
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call write_time(6)
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call new_parallel_job(zmq_to_qp_run_socket,'pt2')
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call new_parallel_job(zmq_to_qp_run_socket,"pt2")
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call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
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call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
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call create_selection_buffer(1, 1*2, b)
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call create_selection_buffer(1, 1*2, b)
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Ncomb=size(comb)/100
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Ncomb=size(comb)/100
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call get_carlo_workbatch(computed, comb, Ncomb, tbc)
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call get_carlo_workbatch(computed, comb, Ncomb, tbc)
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call write_time(6)
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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@ -123,6 +121,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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exit
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exit
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endif
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endif
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end do
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end do
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print *, '========== ================ ================'
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deallocate(pt2_detail, comb, computed, tbc)
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deallocate(pt2_detail, comb, computed, tbc)
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@ -232,6 +231,9 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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endif
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endif
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timeLast = time0
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timeLast = time0
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call get_first_tooth(actually_computed, tooth)
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Nabove_old = Nabove(tooth)
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! print *, 'N_deterministic = ', first_det_of_teeth(1)-1
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! print *, 'N_deterministic = ', first_det_of_teeth(1)-1
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pullLoop : do while (more == 1)
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pullLoop : do while (more == 1)
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call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
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call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
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@ -288,13 +290,12 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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else
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else
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! print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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! print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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if (Nabove(tooth) > Nabove_old) then
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if (Nabove(tooth) > Nabove_old) then
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print '(E10.1, X, F16.10, E16.3,A30)', Nabove(tooth), avg+E, eqt, ''
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print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
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Nabove_old = Nabove(tooth)
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Nabove_old = Nabove(tooth)
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endif
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endif
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endif
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endif
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end if
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end if
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end do pullLoop
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end do pullLoop
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print *, '========== ================ ================'
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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call end_zmq_pull_socket(zmq_socket_pull)
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@ -37,7 +37,7 @@ subroutine run_wf
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do
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do
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call wait_for_states(states,zmq_state,2)
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call wait_for_states(states,zmq_state,3)
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if(trim(zmq_state) == 'Stopped') then
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if(trim(zmq_state) == 'Stopped') then
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@ -359,6 +359,10 @@ BEGIN_TEMPLATE
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integer :: err
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integer :: err
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!DIR$ ATTRIBUTES ALIGN : 128 :: iorder1,iorder2, x2, x1
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!DIR$ ATTRIBUTES ALIGN : 128 :: iorder1,iorder2, x2, x1
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if (isize < 2) then
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return
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endif
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if (iradix == -1) then ! Sort Positive and negative
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if (iradix == -1) then ! Sort Positive and negative
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allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)
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allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)
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