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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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commit
62f60d049b
@ -21,8 +21,10 @@ program fci_zmq
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threshold_davidson = threshold_davidson_in * 100.d0
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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SOFT_TOUCH threshold_davidson
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call diagonalize_CI
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if (N_det < N_states) then
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call save_wavefunction
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call diagonalize_CI
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call save_wavefunction
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endif
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call ezfio_has_hartree_fock_energy(has)
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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if (has) then
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@ -17,14 +17,9 @@ END_PROVIDER
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e = elec_num - n_core_orb * 2
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e = elec_num - n_core_orb * 2
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pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
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pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
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do i=1,N_det_generators
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do i=1,N_det_generators
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if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.01d0) then
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pt2_F(i) = 1 + dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states))))
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pt2_F(i) = pt2_n_tasks_max
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else
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pt2_F(i) = 1
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endif
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enddo
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enddo
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if(N_det_generators < 128) then
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if(N_det_generators < 128) then
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pt2_minDetInFirstTeeth = 1
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pt2_minDetInFirstTeeth = 1
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pt2_N_teeth = 1
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pt2_N_teeth = 1
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@ -129,8 +129,11 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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endif
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endif
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if(task_id == 0) exit
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if(task_id == 0) exit
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read (msg,*) imin, imax, ishift, istep
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read (msg,*) imin, imax, ishift, istep
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v_t = 0.d0
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integer :: k
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s_t = 0.d0
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do k=imin,imax
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v_t(:,k) = 0.d0
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s_t(:,k) = 0.d0
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enddo
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,N_det,imin,imax,ishift,istep)
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,N_det,imin,imax,ishift,istep)
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if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
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if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
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print *, irp_here, 'Unable to send task_done'
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print *, irp_here, 'Unable to send task_done'
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@ -362,7 +365,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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ishift=0
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ishift=0
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imin=1
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imin=1
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N_det_inv = 1.d0/dble(N_det)
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N_det_inv = 1.d0/dble(N_det)
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max_workload = 50000.d0
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max_workload = 10000.d0
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do imax=1,N_det
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do imax=1,N_det
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w = w + 1.d0
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w = w + 1.d0
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if (w > max_workload) then
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if (w > max_workload) then
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