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Introduced CASSD ZMQ
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@ -26,7 +26,7 @@ python:
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script:
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script:
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- ./configure --production ./config/gfortran.cfg
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- ./configure --production ./config/gfortran.cfg
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- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD mrcepa0 All_singles
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- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
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- source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
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14
plugins/CAS_SD_ZMQ/README.rst
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14
plugins/CAS_SD_ZMQ/README.rst
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==========
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CAS_SD_ZMQ
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==========
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Selected CAS+SD module with Zero-MQ parallelization.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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234
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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234
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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program fci_zmq
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implicit none
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: pt2(:)
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integer :: degree
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allocate (pt2(N_states))
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1,N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
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print *, '-----'
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enddo
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endif
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double precision :: E_CI_before(N_states)
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integer :: n_det_before
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
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n_det_before = N_det
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call ZMQ_selection(max(256-N_det, N_det), pt2)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1, N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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enddo
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_cas
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do i=1,min(N_det_cas,10)
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do k=i,N_det_cas
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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TOUCH threshold_selectors threshold_generators
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1,N_states
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print *, 'State', k
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print *, 'PT2 = ', pt2
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print *, 'E = ', E_CI_before
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print *, 'E+PT2 = ', E_CI_before+pt2
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print *, '-----'
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enddo
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
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endif
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
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end
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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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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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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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if (.True.) then
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PROVIDE pt2_e0_denominator
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N = max(N_in,1)
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provide nproc
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call new_parallel_job(zmq_to_qp_run_socket,"selection")
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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_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(N, N*2, b)
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endif
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integer :: i_generator, i_generator_start, i_generator_max, step
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! step = int(max(1.,10*elec_num/mo_tot_num)
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step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
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step = max(1,step)
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do i= N_det_generators, 1, -step
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i_generator_start = max(i-step+1,1)
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i_generator_max = i
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write(task,*) i_generator_start, i_generator_max, 1, N
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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end do
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call selection_collector(b, pt2)
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else
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call selection_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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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) !!! PAS DE ROBIN
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call copy_H_apply_buffer_to_wf()
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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endif
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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(b, 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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type(selection_buffer), intent(inout) :: b
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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(ZMQ_PTR) :: zmq_socket_pull
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, N, ntask
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double precision, allocatable :: val(:)
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integer(bit_kind), allocatable :: det(:,:,:)
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integer, allocatable :: task_id(:)
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integer :: done
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real :: time, time0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
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done = 0
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more = 1
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pt2(:) = 0d0
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call CPU_TIME(time0)
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do while (more == 1)
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call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
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pt2 += pt2_mwen
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do i=1, N
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call add_to_selection_buffer(b, det(1,1,i), val(i))
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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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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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done += ntask
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call CPU_TIME(time)
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! print *, "DONE" , done, time - time0
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end do
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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 sort_selection_buffer(b)
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end subroutine
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79
plugins/CAS_SD_ZMQ/e_corr_selectors.irp.f
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79
plugins/CAS_SD_ZMQ/e_corr_selectors.irp.f
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use bitmasks
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BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER [integer, n_double_selectors]
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implicit none
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BEGIN_DOC
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! degree of excitation respect to Hartree Fock for the wave function
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!
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! for the all the selectors determinants
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!
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! double_index_selectors = list of the index of the double excitations
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!
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! n_double_selectors = number of double excitations in the selectors determinants
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END_DOC
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integer :: i,degree
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n_double_selectors = 0
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do i = 1, N_det_selectors
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call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int)
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exc_degree_per_selectors(i) = degree
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if(degree==2)then
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n_double_selectors += 1
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double_index_selectors(n_double_selectors) =i
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, coef_hf_selector]
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&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
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&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
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&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, E_corr_double_only ]
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&BEGIN_PROVIDER[double precision, E_corr_second_order ]
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implicit none
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BEGIN_DOC
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! energy of correlation per determinant respect to the Hartree Fock determinant
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!
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! for the all the double excitations in the selectors determinants
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!
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! E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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!
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! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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!
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! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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END_DOC
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PROVIDE ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
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integer :: i,degree
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double precision :: hij,diag_H_mat_elem
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E_corr_double_only = 0.d0
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E_corr_second_order = 0.d0
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do i = 1, N_det_selectors
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if(exc_degree_per_selectors(i)==2)then
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call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
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i_H_HF_per_selectors(i) = hij
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E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
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E_corr_double_only += E_corr_per_selectors(i)
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! E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
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elseif(exc_degree_per_selectors(i) == 0)then
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coef_hf_selector = psi_selectors_coef(i,1)
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E_corr_per_selectors(i) = -1000.d0
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Delta_E_per_selector(i) = 0.d0
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else
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E_corr_per_selectors(i) = -1000.d0
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endif
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enddo
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if (dabs(coef_hf_selector) > 1.d-8) then
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inv_selectors_coef_hf = 1.d0/coef_hf_selector
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inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
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else
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inv_selectors_coef_hf = 0.d0
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inv_selectors_coef_hf_squared = 0.d0
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endif
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do i = 1,n_double_selectors
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E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
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enddo
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E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
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END_PROVIDER
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11
plugins/CAS_SD_ZMQ/energy.irp.f
Normal file
11
plugins/CAS_SD_ZMQ/energy.irp.f
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! E0 in the denominator of the PT2
|
||||||
|
END_DOC
|
||||||
|
pt2_E0_denominator(:) = CI_electronic_energy(:)
|
||||||
|
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
|
||||||
|
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
|
||||||
|
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
|
||||||
|
END_PROVIDER
|
||||||
|
|
4
plugins/CAS_SD_ZMQ/ezfio_interface.irp.f
Normal file
4
plugins/CAS_SD_ZMQ/ezfio_interface.irp.f
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
! DO NOT MODIFY BY HAND
|
||||||
|
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||||
|
! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg
|
||||||
|
|
156
plugins/CAS_SD_ZMQ/run_selection_slave.irp.f
Normal file
156
plugins/CAS_SD_ZMQ/run_selection_slave.irp.f
Normal file
@ -0,0 +1,156 @@
|
|||||||
|
|
||||||
|
subroutine run_selection_slave(thread,iproc,energy)
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
integer, intent(in) :: thread, iproc
|
||||||
|
integer :: rc, i
|
||||||
|
|
||||||
|
integer :: worker_id, task_id(1), ctask, ltask
|
||||||
|
character*(512) :: task
|
||||||
|
|
||||||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_socket_push
|
||||||
|
|
||||||
|
type(selection_buffer) :: buf, buf2
|
||||||
|
logical :: done
|
||||||
|
double precision :: pt2(N_states)
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
zmq_socket_push = new_zmq_push_socket(thread)
|
||||||
|
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
||||||
|
if(worker_id == -1) then
|
||||||
|
print *, "WORKER -1"
|
||||||
|
!call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
buf%N = 0
|
||||||
|
ctask = 1
|
||||||
|
pt2 = 0d0
|
||||||
|
|
||||||
|
do
|
||||||
|
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
|
||||||
|
done = task_id(ctask) == 0
|
||||||
|
if (done) then
|
||||||
|
ctask = ctask - 1
|
||||||
|
else
|
||||||
|
integer :: i_generator, i_generator_start, i_generator_max, step, N
|
||||||
|
read (task,*) i_generator_start, i_generator_max, step, N
|
||||||
|
if(buf%N == 0) then
|
||||||
|
! Only first time
|
||||||
|
call create_selection_buffer(N, N*2, buf)
|
||||||
|
call create_selection_buffer(N, N*3, buf2)
|
||||||
|
else
|
||||||
|
if(N /= buf%N) stop "N changed... wtf man??"
|
||||||
|
end if
|
||||||
|
!print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
|
||||||
|
!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
|
||||||
|
do i_generator=i_generator_start,i_generator_max,step
|
||||||
|
call select_connected(i_generator,energy,pt2,buf)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(done .or. ctask == size(task_id)) then
|
||||||
|
if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
|
||||||
|
do i=1, ctask
|
||||||
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
|
||||||
|
end do
|
||||||
|
if(ctask > 0) then
|
||||||
|
call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
|
||||||
|
do i=1,buf%cur
|
||||||
|
call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
|
||||||
|
enddo
|
||||||
|
call sort_selection_buffer(buf2)
|
||||||
|
buf%mini = buf2%mini
|
||||||
|
pt2 = 0d0
|
||||||
|
buf%cur = 0
|
||||||
|
end if
|
||||||
|
ctask = 0
|
||||||
|
end if
|
||||||
|
|
||||||
|
if(done) exit
|
||||||
|
ctask = ctask + 1
|
||||||
|
end do
|
||||||
|
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||||
|
double precision, intent(in) :: pt2(N_states)
|
||||||
|
type(selection_buffer), intent(inout) :: b
|
||||||
|
integer, intent(in) :: ntask, task_id(*)
|
||||||
|
integer :: rc
|
||||||
|
|
||||||
|
call sort_selection_buffer(b)
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop "push"
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 8*N_states) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 8*b%cur) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
|
||||||
|
if(rc /= bit_kind*N_int*2*b%cur) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
|
||||||
|
if(rc /= 4*ntask) stop "push"
|
||||||
|
|
||||||
|
! Activate is zmq_socket_push is a REQ
|
||||||
|
! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
implicit none
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
double precision, intent(inout) :: pt2(N_states)
|
||||||
|
double precision, intent(out) :: val(*)
|
||||||
|
integer(bit_kind), intent(out) :: det(N_int, 2, *)
|
||||||
|
integer, intent(out) :: N, ntask, task_id(*)
|
||||||
|
integer :: rc, rn, i
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
||||||
|
if(rc /= 4) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
|
||||||
|
if(rc /= 8*N_states) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
|
||||||
|
if(rc /= 8*N) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
|
||||||
|
if(rc /= bit_kind*N_int*2*N) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
|
||||||
|
if(rc /= 4) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
|
||||||
|
if(rc /= 4*ntask) stop "pull"
|
||||||
|
|
||||||
|
! Activate is zmq_socket_pull is a REP
|
||||||
|
! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
1202
plugins/CAS_SD_ZMQ/selection.irp.f
Normal file
1202
plugins/CAS_SD_ZMQ/selection.irp.f
Normal file
File diff suppressed because it is too large
Load Diff
70
plugins/CAS_SD_ZMQ/selection_buffer.irp.f
Normal file
70
plugins/CAS_SD_ZMQ/selection_buffer.irp.f
Normal file
@ -0,0 +1,70 @@
|
|||||||
|
|
||||||
|
subroutine create_selection_buffer(N, siz, res)
|
||||||
|
use selection_types
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: N, siz
|
||||||
|
type(selection_buffer), intent(out) :: res
|
||||||
|
|
||||||
|
allocate(res%det(N_int, 2, siz), res%val(siz))
|
||||||
|
|
||||||
|
res%val = 0d0
|
||||||
|
res%det = 0_8
|
||||||
|
res%N = N
|
||||||
|
res%mini = 0d0
|
||||||
|
res%cur = 0
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine add_to_selection_buffer(b, det, val)
|
||||||
|
use selection_types
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
type(selection_buffer), intent(inout) :: b
|
||||||
|
integer(bit_kind), intent(in) :: det(N_int, 2)
|
||||||
|
double precision, intent(in) :: val
|
||||||
|
integer :: i
|
||||||
|
|
||||||
|
if(dabs(val) >= b%mini) then
|
||||||
|
b%cur += 1
|
||||||
|
b%det(:,:,b%cur) = det(:,:)
|
||||||
|
b%val(b%cur) = val
|
||||||
|
if(b%cur == size(b%val)) then
|
||||||
|
call sort_selection_buffer(b)
|
||||||
|
end if
|
||||||
|
end if
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine sort_selection_buffer(b)
|
||||||
|
use selection_types
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
type(selection_buffer), intent(inout) :: b
|
||||||
|
double precision, allocatable :: vals(:), absval(:)
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
integer(bit_kind), allocatable :: detmp(:,:,:)
|
||||||
|
integer :: i, nmwen
|
||||||
|
logical, external :: detEq
|
||||||
|
nmwen = min(b%N, b%cur)
|
||||||
|
|
||||||
|
|
||||||
|
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
|
||||||
|
absval = -dabs(b%val(:b%cur))
|
||||||
|
do i=1,b%cur
|
||||||
|
iorder(i) = i
|
||||||
|
end do
|
||||||
|
call dsort(absval, iorder, b%cur)
|
||||||
|
|
||||||
|
do i=1, nmwen
|
||||||
|
detmp(:,:,i) = b%det(:,:,iorder(i))
|
||||||
|
vals(i) = b%val(iorder(i))
|
||||||
|
end do
|
||||||
|
b%det(:,:,:nmwen) = detmp(:,:,:)
|
||||||
|
b%det(:,:,nmwen+1:) = 0_bit_kind
|
||||||
|
b%val(:nmwen) = vals(:)
|
||||||
|
b%val(nmwen+1:) = 0d0
|
||||||
|
b%mini = max(b%mini,dabs(b%val(b%N)))
|
||||||
|
b%cur = nmwen
|
||||||
|
end subroutine
|
||||||
|
|
9
plugins/CAS_SD_ZMQ/selection_types.f90
Normal file
9
plugins/CAS_SD_ZMQ/selection_types.f90
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
module selection_types
|
||||||
|
type selection_buffer
|
||||||
|
integer :: N, cur
|
||||||
|
integer(8), allocatable :: det(:,:,:)
|
||||||
|
double precision, allocatable :: val(:)
|
||||||
|
double precision :: mini
|
||||||
|
endtype
|
||||||
|
end module
|
||||||
|
|
@ -1 +1 @@
|
|||||||
Perturbation Selectors_full Generators_full ZMQ Full_CI
|
Perturbation Selectors_full Generators_full ZMQ
|
||||||
|
@ -79,7 +79,7 @@ program fci_zmq
|
|||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||||||
call ezfio_set_full_ci_energy(CI_energy)
|
call ezfio_set_full_ci_zmq_energy(CI_energy)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
if(do_pt2_end)then
|
if(do_pt2_end)then
|
||||||
@ -99,7 +99,7 @@ program fci_zmq
|
|||||||
print *, 'E+PT2 = ', E_CI_before+pt2
|
print *, 'E+PT2 = ', E_CI_before+pt2
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
enddo
|
enddo
|
||||||
call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
|
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2)
|
||||||
endif
|
endif
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
end
|
end
|
||||||
|
@ -350,8 +350,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
|
|||||||
integral = ao_bielec_integral(1,1,1,1)
|
integral = ao_bielec_integral(1,1,1,1)
|
||||||
|
|
||||||
real :: map_mb
|
real :: map_mb
|
||||||
print*, 'read_ao_integrals',read_ao_integrals
|
PROVIDE read_ao_integrals disk_access_ao_integrals
|
||||||
print*, 'disk_access_ao_integrals',disk_access_ao_integrals
|
|
||||||
if (read_ao_integrals) then
|
if (read_ao_integrals) then
|
||||||
print*,'Reading the AO integrals'
|
print*,'Reading the AO integrals'
|
||||||
call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
||||||
|
@ -3,15 +3,15 @@
|
|||||||
source $QP_ROOT/tests/bats/common.bats.sh
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
@test "CAS_SD H2O cc-pVDZ" {
|
@test "CAS_SD H2O cc-pVDZ" {
|
||||||
test_exe cas_sd_selected || skip
|
test_exe cassd_zmq || skip
|
||||||
INPUT=h2o.ezfio
|
INPUT=h2o.ezfio
|
||||||
qp_edit -c $INPUT
|
qp_edit -c $INPUT
|
||||||
ezfio set_file $INPUT
|
ezfio set_file $INPUT
|
||||||
ezfio set perturbation do_pt2_end False
|
ezfio set perturbation do_pt2_end False
|
||||||
ezfio set determinants n_det_max 1000
|
ezfio set determinants n_det_max 2000
|
||||||
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
||||||
qp_run cas_sd_selected $INPUT
|
qp_run cassd_zmq $INPUT
|
||||||
energy="$(ezfio get cas_sd energy)"
|
energy="$(ezfio get cas_sd_zmq energy)"
|
||||||
eq $energy -76.2221842108163 1.E-5
|
eq $energy -76.2221842108163 1.E-5
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@ -20,7 +20,7 @@ function run_FCI() {
|
|||||||
|
|
||||||
function run_FCI_ZMQ() {
|
function run_FCI_ZMQ() {
|
||||||
thresh=5.e-5
|
thresh=5.e-5
|
||||||
test_exe full_ci || skip
|
test_exe fci_zmq || skip
|
||||||
qp_edit -c $1
|
qp_edit -c $1
|
||||||
ezfio set_file $1
|
ezfio set_file $1
|
||||||
ezfio set perturbation do_pt2_end True
|
ezfio set perturbation do_pt2_end True
|
||||||
@ -28,9 +28,9 @@ function run_FCI_ZMQ() {
|
|||||||
ezfio set davidson threshold_davidson 1.e-10
|
ezfio set davidson threshold_davidson 1.e-10
|
||||||
|
|
||||||
qp_run fci_zmq $1
|
qp_run fci_zmq $1
|
||||||
energy="$(ezfio get full_ci energy)"
|
energy="$(ezfio get full_ci_zmq energy)"
|
||||||
eq $energy $3 $thresh
|
eq $energy $3 $thresh
|
||||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
|
||||||
eq $energy_pt2 $4 $thresh
|
eq $energy_pt2 $4 $thresh
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@ -23,7 +23,7 @@ function run_HF() {
|
|||||||
|
|
||||||
function run_FCI_ZMQ() {
|
function run_FCI_ZMQ() {
|
||||||
thresh=5.e-5
|
thresh=5.e-5
|
||||||
test_exe full_ci || skip
|
test_exe fci_zmq|| skip
|
||||||
qp_edit -c $1
|
qp_edit -c $1
|
||||||
ezfio set_file $1
|
ezfio set_file $1
|
||||||
ezfio set perturbation do_pt2_end True
|
ezfio set perturbation do_pt2_end True
|
||||||
@ -31,9 +31,9 @@ function run_FCI_ZMQ() {
|
|||||||
ezfio set davidson threshold_davidson 1.e-10
|
ezfio set davidson threshold_davidson 1.e-10
|
||||||
|
|
||||||
qp_run fci_zmq $1
|
qp_run fci_zmq $1
|
||||||
energy="$(ezfio get full_ci energy)"
|
energy="$(ezfio get full_ci_zmq energy)"
|
||||||
eq $energy $3 $thresh
|
eq $energy $3 $thresh
|
||||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
|
||||||
eq $energy_pt2 $4 $thresh
|
eq $energy_pt2 $4 $thresh
|
||||||
}
|
}
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user