mirror of
https://github.com/LCPQ/quantum_package
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Anthony Scemama
4098b05202
commit 96715abd7bc0645b994fc4fff1c764e7bec3042e Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 12:08:34 2018 +0200 Tasks commit e43b1e2faff5ad1ec4ecd2eb99e8d86e0000a9a2 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 11:47:02 2018 +0200 Fixed print commit c498c8944b5695b953909711a2e9a542e1bc6015 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 11:11:51 2018 +0200 PT2 and shiftedBk fixed commit 965cf0361d54df096c9bfca93f9d50ecd946c198 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 18:48:59 2018 +0200 Shifted Bk multistate broken commit 87ef641b65a122fa1256605cbe098c1a0de04bc0 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 17:23:38 2018 +0200 PT2 fixed commit a2adb533bcaf96191a24ff5fcef86cd14ac00697 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 16:55:05 2018 +0200 Working on PT2 (broken) commit 33f52991b65ac42ced5521ef0e713df765268860 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 12:13:23 2018 +0200 Fixed missing argument commit 712bf75f76421880299dc65b30acfda3d531f709 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:42:31 2018 +0200 Fixed floating invalid in PT2 commit cf2412ebd99f9acf573a5180603611f1c3e35155 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:34:37 2018 +0200 n_states_diag >= n_states commit bb415435e4d9be72a285ec789c3d63046a9173e4 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:23:41 2018 +0200 Fixed final print commitf2d339cf7b
Merge:cfa8e1dc
52ca18c1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:51:14 2018 +0200 Merge branch 'thesis' of ssh://github.com/garniron/quantum_package into thesis commitcfa8e1dc34
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:50:09 2018 +0200 restored relative_error commitbccad69c77
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit52ca18c152
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commitba0094f5f8
Merge:093e3fd0
68458296
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:07:15 2018 +0200 merge with garniroy commit68458296dc
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:43:39 2018 +0200 Almost working but still broken commit9ebb88cbf3
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:05:00 2018 +0200 Cleaning commit873035e016
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 17:31:45 2018 +0200 Squashed commit of the following: commit 4b9c435dce0f3b3078d573e66fd32b40fca26497 Merge:74e559c8
093e3fd0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 16:58:51 2018 +0200 Merge branch 'thesis' of git://github.com/garniron/quantum_package into garniron-thesis commit093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commitdda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commita521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commitabb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commita4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commitde4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commitfee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 15:52:16 2018 +0200 bug in blocked search - replaced with thesis version commitbb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commita254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commitbac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commitaae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commitad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commitd78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit commit093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commitdda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commita521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commitabb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commita4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commitde4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commitfee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 15:52:16 2018 +0200 bug in blocked search - replaced with thesis version commitbb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commita254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commitbac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commitaae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commitad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commitd78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit
188 lines
5.8 KiB
Fortran
188 lines
5.8 KiB
Fortran
subroutine ZMQ_selection(N_in, pt2)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
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integer, intent(in) :: N_in
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type(selection_buffer) :: b
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integer :: i, N
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integer, external :: omp_get_thread_num
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double precision, intent(out) :: pt2(N_states)
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N = max(N_in,1)
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if (.True.) then
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PROVIDE pt2_e0_denominator nproc
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) then
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stop 'Unable to put threshold_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
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stop 'Unable to put state_average_weight on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
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stop 'Unable to put threshold_generators on ZMQ server'
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endif
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call create_selection_buffer(N, N*2, b)
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endif
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integer, external :: add_task_to_taskserver
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character(len=64000) :: task
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integer :: j,k,ipos
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ipos=1
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task = ' '
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do i= 1, N_det_generators
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N
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ipos += 30
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if (ipos > 63970) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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enddo
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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ASSERT (associated(b%det))
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ASSERT (associated(b%val))
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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integer :: nproc_target
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nproc_target = nproc
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double precision :: mem
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mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
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call write_double(6,mem,'Estimated memory/thread (Gb)')
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if (qp_max_mem > 0) then
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nproc_target = max(1,int(dble(qp_max_mem)/mem))
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nproc_target = min(nproc_target,nproc)
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endif
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc_target+1)
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i = omp_get_thread_num()
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if (i==0) then
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call selection_collector(zmq_socket_pull, b, N, pt2)
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else
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call selection_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
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do i=N_det+1,N_states
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pt2(i) = 0.d0
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enddo
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if (N_in > 0) then
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
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call copy_H_apply_buffer_to_wf()
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if (s2_eig.or.(N_states > 1) ) then
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call make_s2_eigenfunction
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endif
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call save_wavefunction
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endif
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call delete_selection_buffer(b)
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end subroutine
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subroutine selection_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_selection_slave(1,i,pt2_e0_denominator)
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end
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subroutine selection_collector(zmq_socket_pull, b, N, pt2)
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use f77_zmq
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use selection_types
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use bitmasks
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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type(selection_buffer), intent(inout) :: b
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integer, intent(in) :: N
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double precision, intent(out) :: pt2(N_states)
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double precision :: pt2_mwen(N_states)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, ntask
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double precision, pointer :: val(:)
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integer(bit_kind), pointer :: det(:,:,:)
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integer, allocatable :: task_id(:)
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type(selection_buffer) :: b2
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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call create_selection_buffer(N, N*2, b2)
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allocate(task_id(N_det_generators))
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more = 1
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pt2(:) = 0d0
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pt2_mwen(:) = 0.d0
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do while (more == 1)
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call pull_selection_results(zmq_socket_pull, pt2_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
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pt2(:) += pt2_mwen(:)
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do i=1, b2%cur
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call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
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if (b2%val(i) > b%mini) exit
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end do
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do i=1, ntask
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if(task_id(i) == 0) then
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print *, "Error in collector"
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endif
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integer, external :: zmq_delete_task
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if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) == -1) then
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stop 'Unable to delete task'
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endif
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end do
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end do
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call delete_selection_buffer(b2)
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call sort_selection_buffer(b)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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