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https://github.com/LCPQ/quantum_package
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pt2 slave
This commit is contained in:
Yann Garniron
parent
5f21ec66e2
commit
6881056eaf
@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -104,87 +104,6 @@ program fci_zmq
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call save_wavefunction
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end
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! subroutine ZMQ_pt2(pt2)
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! use f77_zmq
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! use selection_types
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!
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! implicit none
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!
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! character*(1000000) :: task
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! integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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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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!
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! integer*8, allocatable :: bulk(:), tirage(:)
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! integer, allocatable :: todo(:)
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! double precision, allocatable :: pt2_detail(:,:), val(:,:), weight(:)
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! double precision :: sume, sume2
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! double precision :: tot_n
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!
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! allocate(bulk(N_det), tirage(N_det), todo(0:N_det), pt2_detail(N_states, N_det), val(N_states, N_det))
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!
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! sume = 0d0
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! sume2 = 0d0
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! tot_n = 0d0
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! bulk = 0
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! tirage = 0
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! todo = 0
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!
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!
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! N = 1
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! provide nproc
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! provide ci_electronic_energy
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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,ci_electronic_energy,size(ci_electronic_energy))
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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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!
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! integer :: i_generator, i_generator_end, generator_per_task, step
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!
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! integer :: mergeN
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! mergeN = 100
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! call get_carlo_workbatch(tirage, weight, todo, bulk, 1d-2, mergeN)
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! print *, "CARLO", todo(0), mergeN
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!
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! generator_per_task = todo(0)/1000 + 1
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! do i=1,todo(0),generator_per_task
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! i_generator_end = min(i+generator_per_task-1, todo(0))
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! print *, "TASK", (i_generator_end-i+1), todo(i:i_generator_end)
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! write(task,*) (i_generator_end-i+1), todo(i:i_generator_end)
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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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! print *, "tasked"
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! pt2_detail = 0d0
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! !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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! i = omp_get_thread_num()
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! if (i==0) then
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! call pt2_collector(b, pt2_detail)
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! else
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! call pt2_slave_inproc(i)
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! endif
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! !$OMP END PARALLEL
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! call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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! print *, "daune"
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! val += pt2_detail
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! call perform_carlo(tirage, weight, bulk, val, sume, sume2, mergeN)
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! tot_n = 0
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! double precision :: sweight
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! sweight = 0d0
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! do i=1,N_det
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! if(weight(i) /= 0) tot_n = tot_n + dfloat(bulk(i))
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! sweight += weight(i)
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! end do
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! print *, "PT2_DETAIL", tot_n, sume/tot_n, sume, sume2
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! pt2 = 0d0
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! do i=1,N_det
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! if(weight(i) /= 0d0) exit
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! pt2(:) += pt2_detail(:,i)
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! end do
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! print *, "N_determinist = ", i-1
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! end subroutine
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subroutine ZMQ_pt2(pt2)
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use f77_zmq
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@ -192,16 +111,16 @@ subroutine ZMQ_pt2(pt2)
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implicit none
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character*(1000000) :: task
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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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type(selection_buffer) :: b
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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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double precision :: pt2_detail(N_states, N_det_generators), comb(100000)
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logical :: computed(N_det_generators)
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integer :: tbc(0:N_det_generators)
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double precision, allocatable :: pt2_detail(:,:), comb(:)
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logical, allocatable :: computed(:)
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integer, allocatable :: tbc(:)
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integer :: i, Ncomb, generator_per_task, i_generator_end
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integer, external :: pt2_find
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@ -209,7 +128,7 @@ subroutine ZMQ_pt2(pt2)
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double precision, external :: omp_get_wtime
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double precision :: time0, time
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allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
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provide nproc
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call random_seed()
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@ -220,6 +139,7 @@ subroutine ZMQ_pt2(pt2)
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tbc(i) = i
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computed(i) = .true.
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end do
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pt2_detail = 0d0
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time0 = omp_get_wtime()
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@ -237,14 +157,16 @@ subroutine ZMQ_pt2(pt2)
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call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
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generator_per_task = tbc(0)/1000 + 1
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do i=1,tbc(0),generator_per_task
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generator_per_task = 1 ! tbc(0)/300 + 1
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print *, 'TASKS REVERSED'
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!do i=1,tbc(0),generator_per_task
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do i=tbc(0),1,-1 ! generator_per_task
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
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write(task,*) (i_generator_end-i+1), tbc(i:i_generator_end)
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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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print *, "tasked"
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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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@ -324,7 +246,7 @@ subroutine ZMQ_selection(N_in, pt2)
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implicit none
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character*(1000000) :: task
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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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@ -520,7 +442,7 @@ end function
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BEGIN_PROVIDER [ integer, comb_teeth ]
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implicit none
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comb_teeth = 20
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comb_teeth = 100
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END_PROVIDER
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@ -565,7 +487,30 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
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comb(i) = comb(i) * comb_step
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call add_comb(comb(i), computed, tbc, myWorkload)
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Ncomb = i
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if(myWorkload > maxWorkload) exit
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if(myWorkload > maxWorkload .and. i >= 30) exit
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end do
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call reorder_tbc(tbc)
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end subroutine
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subroutine reorder_tbc(tbc)
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implicit none
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integer, intent(inout) :: tbc(0:N_det_generators)
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logical, allocatable :: ltbc(:)
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integer :: i, ci
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allocate(ltbc(N_det_generators))
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ltbc = .false.
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do i=1,tbc(0)
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ltbc(tbc(i)) = .true.
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end do
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ci = 0
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do i=1,N_det_generators
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if(ltbc(i)) then
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ci += 1
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tbc(ci) = i
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end if
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end do
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end subroutine
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93
plugins/Full_CI_ZMQ/pt2_slave.irp.f
Normal file
93
plugins/Full_CI_ZMQ/pt2_slave.irp.f
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@ -0,0 +1,93 @@
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program pt2_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the PT2 in distributed mode.
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END_DOC
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read_wf = .False.
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SOFT_TOUCH read_wf
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call provide_everything
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call switch_qp_run_to_master
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call run_wf
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end
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subroutine provide_everything
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
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! PROVIDE ci_electronic_energy mo_tot_num N_int
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end
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subroutine run_wf
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use f77_zmq
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implicit none
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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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double precision :: energy(N_states_diag)
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character*(64) :: states(1)
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integer :: rc, i
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'pt2'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,1)
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if(trim(zmq_state) == 'Stopped') then
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exit
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else if (trim(zmq_state) == 'pt2') then
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! Selection
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! ---------
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print *, 'PT2'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call pt2_slave_tcp(i, energy)
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!$OMP END PARALLEL
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print *, 'PT2 done'
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endif
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end do
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end
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subroutine update_energy(energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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BEGIN_DOC
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! Update energy when it is received from ZMQ
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END_DOC
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integer :: j,k
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do j=1,N_states
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do k=1,N_det
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CI_eigenvectors(k,j) = psi_coef(k,j)
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enddo
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
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if (.True.) then
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do k=1,size(ci_electronic_energy)
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ci_electronic_energy(k) = energy(k)
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enddo
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TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
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endif
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call write_double(6,ci_energy,'Energy')
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end
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subroutine pt2_slave_tcp(i,energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: i
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call run_pt2_slave(0,i,energy)
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end
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