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https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
Minor changes
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@ -16,6 +16,7 @@ END_PROVIDER
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integer :: e
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integer :: e
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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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pt2_n_tasks_max = 1
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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))) > 0.001d0) then
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if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.001d0) then
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pt2_F(i) = pt2_n_tasks_max
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pt2_F(i) = pt2_n_tasks_max
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@ -178,7 +179,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error)
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do j=1,pt2_F(pt2_J(i))
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
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ipos += 20
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ipos += 20
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if (ipos > len(task)-20) then
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if (ipos > 100000-20) 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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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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stop 'Unable to add task to task server'
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endif
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endif
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@ -52,16 +52,16 @@ subroutine ZMQ_selection(N_in, pt2)
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endif
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endif
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integer, external :: add_task_to_taskserver
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integer, external :: add_task_to_taskserver
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character(len=64000) :: task
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character(len=100000) :: task
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integer :: j,k,ipos
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integer :: j,k,ipos
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ipos=1
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ipos=1
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task = ' '
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task = ' '
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do i= 1, N_det_generators
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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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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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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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ipos += 30
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if (ipos > 63970) then
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if (ipos > 100000-30) 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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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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stop 'Unable to add task to task server'
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endif
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endif
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@ -398,7 +398,7 @@ BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
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do i=1,N_states
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do i=1,N_states
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c0_weight(i) = 1.d-31
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c0_weight(i) = 1.d-31
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c = maxval(psi_coef(:,i) * psi_coef(:,i))
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c = maxval(psi_coef(:,i) * psi_coef(:,i))
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c0_weight(i) = 1.d0/c
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c0_weight(i) = 1.d0/(c+1.d-20)
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c0_weight(i) = min(c0_weight(i), 100.d0)
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c0_weight(i) = min(c0_weight(i), 100.d0)
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enddo
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enddo
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if (mpi_master) then
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if (mpi_master) then
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