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https://github.com/QuantumPackage/qp2.git
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Refactor CIPSI / TC-CIPSI
This commit is contained in:
parent
9a15fecd6a
commit
f816773102
@ -15,37 +15,5 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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pt2_E0_denominator = eigval_right_tc_bi_orth
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! if (initialize_pt2_E0_denominator) then
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! if (h0_type == "EN") then
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! pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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! else if (h0_type == "HF") then
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! do i=1,N_states
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! j = maxloc(abs(psi_coef(:,i)),1)
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! pt2_E0_denominator(i) = psi_det_hii(j)
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! enddo
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! else if (h0_type == "Barycentric") then
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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! else if (h0_type == "CFG") then
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! pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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! else
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! print *, h0_type, ' not implemented'
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! stop
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! endif
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! do i=1,N_states
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! call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
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! enddo
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! else
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! pt2_E0_denominator = -huge(1.d0)
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! endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pt2_overlap, (N_states, N_states) ]
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implicit none
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BEGIN_DOC
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! Overlap between the perturbed wave functions
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END_DOC
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pt2_overlap(1:N_states,1:N_states) = 0.d0
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END_PROVIDER
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@ -1,14 +0,0 @@
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BEGIN_PROVIDER [ integer, nthreads_pt2 ]
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implicit none
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BEGIN_DOC
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! Number of threads for Davidson
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END_DOC
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nthreads_pt2 = nproc
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character*(32) :: env
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call getenv('QP_NTHREADS_PT2',env)
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if (trim(env) /= '') then
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read(env,*) nthreads_pt2
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call write_int(6,nthreads_pt2,'Target number of threads for PT2')
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endif
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END_PROVIDER
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@ -1,546 +0,0 @@
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use omp_lib
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use selection_types
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use f77_zmq
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BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
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use omp_lib
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implicit none
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BEGIN_DOC
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! Global buffer for the OpenMP selection
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END_DOC
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call omp_init_lock(global_selection_buffer_lock)
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END_PROVIDER
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BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
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use omp_lib
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implicit none
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BEGIN_DOC
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! Global buffer for the OpenMP selection
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END_DOC
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call omp_set_lock(global_selection_buffer_lock)
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call delete_selection_buffer(global_selection_buffer)
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call create_selection_buffer(N_det_generators, 2*N_det_generators, &
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global_selection_buffer)
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call omp_unset_lock(global_selection_buffer_lock)
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END_PROVIDER
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subroutine run_pt2_slave(thread,iproc,energy)
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use selection_types
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use f77_zmq
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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) :: thread, iproc
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call run_pt2_slave_large(thread,iproc,energy)
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! if (N_det > 100000 ) then
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! call run_pt2_slave_large(thread,iproc,energy)
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! else
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! call run_pt2_slave_small(thread,iproc,energy)
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! endif
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end
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subroutine run_pt2_slave_small(thread,iproc,energy)
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use selection_types
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use f77_zmq
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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) :: thread, iproc
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integer :: rc, i
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integer :: worker_id, ctask, ltask
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character*(512), allocatable :: task(:)
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integer, allocatable :: task_id(:)
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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_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: b
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logical :: done, buffer_ready
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type(pt2_type), allocatable :: pt2_data(:)
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integer :: n_tasks, k, N
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integer, allocatable :: i_generator(:), subset(:)
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double precision, external :: memory_of_double, memory_of_int
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integer :: bsize ! Size of selection buffers
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allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
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allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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integer, external :: connect_to_taskserver
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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return
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endif
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zmq_socket_push = new_zmq_push_socket(thread)
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b%N = 0
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buffer_ready = .False.
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n_tasks = 1
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done = .False.
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do while (.not.done)
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n_tasks = max(1,n_tasks)
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n_tasks = min(pt2_n_tasks_max,n_tasks)
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integer, external :: get_tasks_from_taskserver
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if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
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exit
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endif
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done = task_id(n_tasks) == 0
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if (done) then
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n_tasks = n_tasks-1
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endif
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if (n_tasks == 0) exit
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do k=1,n_tasks
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call sscanf_ddd(task(k), subset(k), i_generator(k), N)
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enddo
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if (b%N == 0) then
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! Only first time
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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call create_selection_buffer(bsize, bsize*2, b)
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buffer_ready = .True.
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else
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ASSERT (b%N == bsize)
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endif
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double precision :: time0, time1
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call wall_time(time0)
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do k=1,n_tasks
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call pt2_alloc(pt2_data(k),N_states)
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b%cur = 0
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call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
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enddo
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call wall_time(time1)
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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done = .true.
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endif
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call sort_selection_buffer(b)
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call push_pt2_results(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks)
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do k=1,n_tasks
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call pt2_dealloc(pt2_data(k))
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enddo
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b%cur=0
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! ! Try to adjust n_tasks around nproc/2 seconds per job
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n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
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n_tasks = min(n_tasks, pt2_n_tasks_max)
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! n_tasks = 1
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end do
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integer, external :: disconnect_from_taskserver
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do i=1,300
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
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call usleep(500)
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print *, 'Retry disconnect...'
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end do
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call end_zmq_push_socket(zmq_socket_push,thread)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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if (buffer_ready) then
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call delete_selection_buffer(b)
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endif
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deallocate(pt2_data)
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end subroutine
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subroutine run_pt2_slave_large(thread,iproc,energy)
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use selection_types
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use f77_zmq
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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) :: thread, iproc
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integer :: rc, i
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integer :: worker_id, ctask, ltask
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character*(512) :: task
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integer :: task_id(1)
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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_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: b
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logical :: done, buffer_ready
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type(pt2_type) :: pt2_data
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integer :: n_tasks, k, N
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integer :: i_generator, subset
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integer :: ifirst
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integer :: bsize ! Size of selection buffers
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logical :: sending
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PROVIDE global_selection_buffer global_selection_buffer_lock
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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integer, external :: connect_to_taskserver
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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return
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endif
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zmq_socket_push = new_zmq_push_socket(thread)
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ifirst = 0
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b%N = 0
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buffer_ready = .False.
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n_tasks = 1
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sending = .False.
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done = .False.
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do while (.not.done)
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integer, external :: get_tasks_from_taskserver
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if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
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exit
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endif
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done = task_id(1) == 0
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if (done) then
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n_tasks = n_tasks-1
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endif
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if (n_tasks == 0) exit
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call sscanf_ddd(task, subset, i_generator, N)
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if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then
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print *, irp_here
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stop 'bug in selection'
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endif
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if (b%N == 0) then
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! Only first time
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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call create_selection_buffer(bsize, bsize*2, b)
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buffer_ready = .True.
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else
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ASSERT (b%N == bsize)
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endif
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double precision :: time0, time1
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call wall_time(time0)
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call pt2_alloc(pt2_data,N_states)
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b%cur = 0
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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call wall_time(time1)
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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done = .true.
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endif
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call sort_selection_buffer(b)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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if (ifirst /= 0 ) then
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b%cur=0
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else
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ifirst = 1
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endif
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call omp_unset_lock(global_selection_buffer_lock)
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if ( iproc == 1 ) then
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
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global_selection_buffer%cur = 0
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call omp_unset_lock(global_selection_buffer_lock)
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else
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
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endif
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call pt2_dealloc(pt2_data)
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end do
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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integer, external :: disconnect_from_taskserver
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do i=1,300
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
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call sleep(1)
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print *, 'Retry disconnect...'
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end do
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call end_zmq_push_socket(zmq_socket_push,thread)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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if (buffer_ready) then
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call delete_selection_buffer(b)
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endif
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FREE global_selection_buffer
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end subroutine
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subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks)
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use selection_types
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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type(pt2_type), intent(in) :: pt2_data(n_tasks)
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integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
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type(selection_buffer), intent(inout) :: b
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logical :: sending
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sending = .False.
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call push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
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call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending)
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end subroutine
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subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
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use selection_types
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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type(pt2_type), intent(in) :: pt2_data(n_tasks)
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integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
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type(selection_buffer), intent(inout) :: b
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logical, intent(inout) :: sending
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integer :: rc, i
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integer*8 :: rc8
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double precision, allocatable :: pt2_serialized(:,:)
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if (sending) then
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print *, irp_here, ': sending is true'
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stop -1
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endif
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sending = .True.
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rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
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if (rc == -1) then
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print *, irp_here, ': error sending result'
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stop 1
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return
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else if(rc /= 4) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE)
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if (rc == -1) then
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print *, irp_here, ': error sending result'
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stop 2
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return
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else if(rc /= 4*n_tasks) then
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stop 'push'
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endif
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allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
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do i=1,n_tasks
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call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
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enddo
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rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
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deallocate(pt2_serialized)
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if (rc == -1) then
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print *, irp_here, ': error sending result'
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stop 3
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return
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else if(rc /= size(pt2_serialized)*8) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE)
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if (rc == -1) then
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print *, irp_here, ': error sending result'
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stop 6
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return
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else if(rc /= 4*n_tasks) then
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stop 'push'
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endif
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if (b%cur == 0) then
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rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 0)
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if (rc == -1) then
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print *, irp_here, ': error sending result'
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stop 7
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return
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else if(rc /= 4) then
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stop 'push'
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endif
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else
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rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
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if (rc == -1) then
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print *, irp_here, ': error sending result'
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stop 7
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return
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else if(rc /= 4) then
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stop 'push'
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endif
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rc8 = f77_zmq_send8( zmq_socket_push, b%val, 8_8*int(b%cur,8), ZMQ_SNDMORE)
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if (rc8 == -1_8) then
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print *, irp_here, ': error sending result'
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stop 8
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return
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else if(rc8 /= 8_8*int(b%cur,8)) then
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stop 'push'
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endif
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|
||||
rc8 = f77_zmq_send8( zmq_socket_push, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
|
||||
if (rc8 == -1_8) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 9
|
||||
return
|
||||
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
end subroutine
|
||||
|
||||
subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
double precision, intent(out) :: mini
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc
|
||||
|
||||
if (.not.sending) return
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 10
|
||||
return
|
||||
else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
|
||||
print *, irp_here//': error in receiving ok'
|
||||
stop -1
|
||||
endif
|
||||
rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 11
|
||||
return
|
||||
else if (rc /= 8) then
|
||||
print *, irp_here//': error in receiving mini'
|
||||
stop 12
|
||||
endif
|
||||
IRP_ENDIF
|
||||
sending = .False.
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
type(pt2_type), intent(inout) :: pt2_data(*)
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(out) :: index(*)
|
||||
integer, intent(out) :: n_tasks, task_id(*)
|
||||
integer :: rc, rn, i
|
||||
integer*8 :: rc8
|
||||
double precision, allocatable :: pt2_serialized(:,:)
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, index, 4*n_tasks, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4*n_tasks) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 8*size(pt2_serialized)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
do i=1,n_tasks
|
||||
call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||
enddo
|
||||
deallocate(pt2_serialized)
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4*n_tasks) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, b%cur, 4, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
if (b%cur > 0) then
|
||||
|
||||
rc8 = f77_zmq_recv8( zmq_socket_pull, b%val, 8_8*int(b%cur,8), 0)
|
||||
if (rc8 == -1_8) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc8 /= 8_8*int(b%cur,8)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
rc8 = f77_zmq_recv8( zmq_socket_pull, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
|
||||
if (rc8 == -1_8) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if (rc /= 2) then
|
||||
print *, irp_here//': error in sending ok'
|
||||
stop -1
|
||||
endif
|
||||
rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0)
|
||||
IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
@ -1,258 +1,5 @@
|
||||
subroutine run_selection_slave(thread, iproc, energy)
|
||||
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: energy(N_states)
|
||||
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, buffer_ready
|
||||
type(pt2_type) :: pt2_data
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc weight_selection
|
||||
|
||||
call pt2_alloc(pt2_data,N_states)
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
integer, external :: connect_to_taskserver
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
return
|
||||
endif
|
||||
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
|
||||
buf%N = 0
|
||||
buffer_ready = .False.
|
||||
ctask = 1
|
||||
|
||||
do
|
||||
integer, external :: get_task_from_taskserver
|
||||
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) == -1) then
|
||||
exit
|
||||
endif
|
||||
done = task_id(ctask) == 0
|
||||
if (done) then
|
||||
ctask = ctask - 1
|
||||
else
|
||||
integer :: i_generator, N, subset, bsize
|
||||
call sscanf_ddd(task, subset, i_generator, N)
|
||||
if(buf%N == 0) then
|
||||
! Only first time
|
||||
call create_selection_buffer(N, N*2, buf)
|
||||
buffer_ready = .True.
|
||||
else
|
||||
if (N /= buf%N) then
|
||||
print *, 'N=', N
|
||||
print *, 'buf%N=', buf%N
|
||||
print *, 'bug in ', irp_here
|
||||
stop '-1'
|
||||
end if
|
||||
end if
|
||||
call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
|
||||
endif
|
||||
|
||||
integer, external :: task_done_to_taskserver
|
||||
|
||||
if(done .or. ctask == size(task_id)) then
|
||||
do i=1, ctask
|
||||
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
|
||||
call usleep(100)
|
||||
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
|
||||
ctask = 0
|
||||
done = .true.
|
||||
exit
|
||||
endif
|
||||
endif
|
||||
end do
|
||||
if(ctask > 0) then
|
||||
call sort_selection_buffer(buf)
|
||||
! call merge_selection_buffers(buf,buf2)
|
||||
call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_alloc(pt2_data,N_states)
|
||||
! buf%mini = buf2%mini
|
||||
buf%cur = 0
|
||||
end if
|
||||
ctask = 0
|
||||
end if
|
||||
|
||||
if(done) exit
|
||||
ctask = ctask + 1
|
||||
end do
|
||||
|
||||
if(ctask > 0) then
|
||||
call sort_selection_buffer(buf)
|
||||
! call merge_selection_buffers(buf,buf2)
|
||||
call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
|
||||
! buf%mini = buf2%mini
|
||||
buf%cur = 0
|
||||
end if
|
||||
ctask = 0
|
||||
call pt2_dealloc(pt2_data)
|
||||
|
||||
integer, external :: disconnect_from_taskserver
|
||||
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
||||
continue
|
||||
endif
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
if (buffer_ready) then
|
||||
call delete_selection_buffer(buf)
|
||||
! call delete_selection_buffer(buf2)
|
||||
endif
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntasks)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
type(pt2_type), intent(in) :: pt2_data
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(in) :: ntasks, task_id(*)
|
||||
integer :: rc
|
||||
double precision, allocatable :: pt2_serialized(:)
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states)) )
|
||||
call pt2_serialize(pt2_data,N_states,pt2_serialized)
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 3
|
||||
return
|
||||
else if(rc /= size(pt2_serialized)*8) then
|
||||
stop 'push'
|
||||
endif
|
||||
deallocate(pt2_serialized)
|
||||
|
||||
if (b%cur > 0) then
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
|
||||
if(rc /= 8*b%cur) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
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) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)
|
||||
if(rc /= 4*ntasks) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)'
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
|
||||
print *, irp_here//': error in receiving ok'
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_id, ntasks)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
implicit none
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
double precision, intent(out) :: val(*)
|
||||
integer(bit_kind), intent(out) :: det(N_int, 2, *)
|
||||
integer, intent(out) :: N, ntasks, task_id(*)
|
||||
integer :: rc, rn, i
|
||||
double precision, allocatable :: pt2_serialized(:)
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
|
||||
endif
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states)) )
|
||||
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized), 0)
|
||||
if (rc == -1) then
|
||||
ntasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 8*size(pt2_serialized)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
call pt2_deserialize(pt2_data,N_states,pt2_serialized)
|
||||
deallocate(pt2_serialized)
|
||||
|
||||
if (N>0) then
|
||||
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
|
||||
if(rc /= 8*N) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)'
|
||||
endif
|
||||
|
||||
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) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)'
|
||||
endif
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)
|
||||
if(rc /= 4*ntasks) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)'
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||
if (rc /= 2) then
|
||||
print *, irp_here//': error in sending ok'
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine provide_for_selection_slave
|
||||
PROVIDE psi_det_sorted_tc_order
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
|
||||
end
|
||||
|
||||
|
@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
|
||||
|
||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
||||
|
||||
if (csubset == 0) return
|
||||
|
||||
allocate(fock_diag_tmp(2,mo_num+1))
|
||||
|
||||
call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
|
||||
@ -86,10 +88,13 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
|
||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
|
||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
|
||||
enddo
|
||||
if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
|
||||
! No beta electron to excite
|
||||
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
|
||||
endif
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
|
||||
deallocate(fock_diag_tmp)
|
||||
end subroutine select_connected
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
|
||||
@ -136,7 +141,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
|
||||
end
|
||||
|
||||
|
||||
subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset)
|
||||
subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -151,8 +156,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
|
||||
double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
integer :: h1, h2, s1, s2, s3, i1, i2, ib, sp, k, i, j, nt, ii, sze
|
||||
integer :: maskInd
|
||||
integer :: N_holes(2), N_particles(2)
|
||||
@ -170,6 +173,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
integer, allocatable :: preinteresting(:), prefullinteresting(:)
|
||||
integer, allocatable :: interesting(:), fullinteresting(:)
|
||||
integer, allocatable :: tmp_array(:)
|
||||
|
||||
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
|
||||
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
|
||||
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
|
||||
@ -178,15 +182,16 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_rows psi_bilinear_matrix_order psi_bilinear_matrix_transp_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc_order
|
||||
|
||||
PROVIDE banned_excitation
|
||||
|
||||
monoAdo = .true.
|
||||
monoBdo = .true.
|
||||
|
||||
if (csubset == 0) return
|
||||
|
||||
do k=1,N_int
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
|
||||
@ -198,7 +203,11 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
allocate( indices(N_det), exc_degree( max(N_det_alpha_unique, N_det_beta_unique) ) )
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
allocate (indices(N_det), &
|
||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
||||
|
||||
! Pre-compute excitation degrees wrt alpha determinants
|
||||
k=1
|
||||
@ -214,73 +223,76 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
if (nt > 2) cycle
|
||||
do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
|
||||
i = psi_bilinear_matrix_rows(l_a)
|
||||
if(nt + exc_degree(i) <= 4) then
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_tc_order(psi_bilinear_matrix_order(l_a))
|
||||
! if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k = k + 1
|
||||
! endif
|
||||
k=k+1
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Pre-compute excitation degrees wrt beta determinants
|
||||
do i=1,N_det_beta_unique
|
||||
call get_excitation_degree_spin(psi_det_beta_unique(1,i), psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
|
||||
call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
|
||||
psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
|
||||
enddo
|
||||
|
||||
! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
|
||||
! Remove also contributions < 1.d-20)
|
||||
do j=1,N_det_alpha_unique
|
||||
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), psi_det_generators(1,1,i_generator), nt, N_int)
|
||||
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
|
||||
psi_det_generators(1,1,i_generator), nt, N_int)
|
||||
if (nt > 1) cycle
|
||||
do l_a = psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
|
||||
do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
|
||||
i = psi_bilinear_matrix_transp_columns(l_a)
|
||||
if(exc_degree(i) < 3) cycle
|
||||
if(nt + exc_degree(i) <= 4) then
|
||||
if (exc_degree(i) < 3) cycle
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_tc_order( &
|
||||
psi_bilinear_matrix_order( &
|
||||
psi_bilinear_matrix_transp_order(l_a)))
|
||||
! if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k = k + 1
|
||||
! endif
|
||||
k=k+1
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(exc_degree)
|
||||
nmax = k - 1
|
||||
nmax=k-1
|
||||
|
||||
call isort_noidx(indices,nmax)
|
||||
|
||||
! Start with 32 elements. Size will double along with the filtering.
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), interesting(0:32), fullinteresting(0:32))
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), &
|
||||
interesting(0:32), fullinteresting(0:32))
|
||||
preinteresting(:) = 0
|
||||
prefullinteresting(:) = 0
|
||||
|
||||
do i = 1, N_int
|
||||
do i=1,N_int
|
||||
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
|
||||
negMask(i,2) = not(psi_det_generators(i,2,i_generator))
|
||||
enddo
|
||||
|
||||
do k = 1, nmax
|
||||
end do
|
||||
|
||||
do k=1,nmax
|
||||
i = indices(k)
|
||||
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
do j = 2, N_int
|
||||
do j=2,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_tc(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_tc(j,2,i))
|
||||
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
enddo
|
||||
end do
|
||||
|
||||
if(nt <= 4) then
|
||||
if(i <= N_det_selectors) then
|
||||
sze = preinteresting(0)
|
||||
if(sze+1 == size(preinteresting)) then
|
||||
allocate(tmp_array(0:sze))
|
||||
if (sze+1 == size(preinteresting)) then
|
||||
allocate (tmp_array(0:sze))
|
||||
tmp_array(0:sze) = preinteresting(0:sze)
|
||||
deallocate(preinteresting)
|
||||
allocate(preinteresting(0:2*sze))
|
||||
@ -289,9 +301,9 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
preinteresting(0) = sze+1
|
||||
preinteresting(sze+1) = i
|
||||
elseif(nt <= 2) then
|
||||
else if(nt <= 2) then
|
||||
sze = prefullinteresting(0)
|
||||
if(sze+1 == size(prefullinteresting)) then
|
||||
if (sze+1 == size(prefullinteresting)) then
|
||||
allocate (tmp_array(0:sze))
|
||||
tmp_array(0:sze) = prefullinteresting(0:sze)
|
||||
deallocate(prefullinteresting)
|
||||
@ -301,20 +313,16 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
prefullinteresting(0) = sze+1
|
||||
prefullinteresting(sze+1) = i
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
end do
|
||||
deallocate(indices)
|
||||
|
||||
allocate( banned(mo_num, mo_num,2), bannedOrb(mo_num, 2) )
|
||||
allocate( mat(N_states, mo_num, mo_num) )
|
||||
allocate( mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) )
|
||||
allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
|
||||
allocate(mat(N_states, mo_num, mo_num))
|
||||
allocate(mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num))
|
||||
maskInd = -1
|
||||
|
||||
|
||||
|
||||
|
||||
do s1 = 1, 2
|
||||
do i1 = N_holes(s1), 1, -1 ! Generate low excitations first
|
||||
|
||||
@ -347,17 +355,17 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
|
||||
do ii = 1, preinteresting(0)
|
||||
i = preinteresting(ii)
|
||||
select case(N_int)
|
||||
case(1)
|
||||
select case (N_int)
|
||||
case (1)
|
||||
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
case(2)
|
||||
case (2)
|
||||
mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted_tc(1:2,1,i))
|
||||
mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted_tc(1:2,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
|
||||
popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
|
||||
case(3)
|
||||
case (3)
|
||||
mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted_tc(1:3,1,i))
|
||||
mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted_tc(1:3,2,i))
|
||||
nt = 0
|
||||
@ -370,8 +378,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
enddo
|
||||
case(4)
|
||||
end do
|
||||
case (4)
|
||||
mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted_tc(1:4,1,i))
|
||||
mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted_tc(1:4,2,i))
|
||||
nt = 0
|
||||
@ -384,7 +392,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
enddo
|
||||
end do
|
||||
case default
|
||||
mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted_tc(1:N_int,1,i))
|
||||
mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted_tc(1:N_int,2,i))
|
||||
@ -398,12 +406,12 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
enddo
|
||||
end do
|
||||
end select
|
||||
|
||||
if(nt <= 4) then
|
||||
sze = interesting(0)
|
||||
if(sze+1 == size(interesting)) then
|
||||
if (sze+1 == size(interesting)) then
|
||||
allocate (tmp_array(0:sze))
|
||||
tmp_array(0:sze) = interesting(0:sze)
|
||||
deallocate(interesting)
|
||||
@ -425,8 +433,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
fullinteresting(0) = sze+1
|
||||
fullinteresting(sze+1) = i
|
||||
endif
|
||||
endif
|
||||
end if
|
||||
end if
|
||||
|
||||
enddo
|
||||
|
||||
@ -456,10 +464,10 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
fullinteresting(0) = sze+1
|
||||
fullinteresting(sze+1) = i
|
||||
endif
|
||||
enddo
|
||||
allocate( fullminilist (N_int, 2, fullinteresting(0)), &
|
||||
minilist (N_int, 2, interesting(0)) )
|
||||
end if
|
||||
end do
|
||||
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
|
||||
minilist (N_int, 2, interesting(0)) )
|
||||
|
||||
do i = 1, fullinteresting(0)
|
||||
do k = 1, N_int
|
||||
@ -517,7 +525,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, mat_l, mat_r)
|
||||
|
||||
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r)
|
||||
endif
|
||||
end if
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
@ -533,7 +542,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
deallocate(banned, bannedOrb,mat)
|
||||
deallocate(mat_l, mat_r)
|
||||
|
||||
end subroutine select_singles_and_doubles
|
||||
|
||||
end subroutine
|
||||
|
||||
! ---
|
||||
|
||||
@ -924,13 +934,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
|
||||
print*,i_h_alpha,alpha_h_i
|
||||
call debug_det(psi_selectors(1,1,iii),N_int)
|
||||
enddo
|
||||
call debug_det(psi_selectors(1,1,iii),N_int)
|
||||
enddo
|
||||
! print*,'psi_det '
|
||||
! do iii = 1, N_det! old version
|
||||
! print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
|
||||
! call debug_det(psi_det(1,1,iii),N_int)
|
||||
! enddo
|
||||
! call debug_det(psi_det(1,1,iii),N_int)
|
||||
! enddo
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
@ -938,7 +948,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
psi_h_alpha = mat_l(istate, p1, p2)
|
||||
alpha_h_psi = mat_r(istate, p1, p2)
|
||||
endif
|
||||
val = 4.d0 * psi_h_alpha * alpha_h_psi
|
||||
val = 4.d0 * psi_h_alpha * alpha_h_psi
|
||||
tmp = dsqrt(delta_E * delta_E + val)
|
||||
! if (delta_E < 0.d0) then
|
||||
! tmp = -tmp
|
||||
@ -946,21 +956,21 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
e_pert(istate) = 0.25 * val / delta_E
|
||||
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
|
||||
if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
|
||||
coef(istate) = e_pert(istate) / psi_h_alpha
|
||||
coef(istate) = e_pert(istate) / psi_h_alpha
|
||||
else
|
||||
coef(istate) = alpha_h_psi / delta_E
|
||||
coef(istate) = alpha_h_psi / delta_E
|
||||
endif
|
||||
|
||||
if(selection_tc == 1)then
|
||||
if(e_pert(istate).lt.0.d0)then
|
||||
if(e_pert(istate).lt.0.d0)then
|
||||
e_pert(istate)=0.d0
|
||||
else
|
||||
else
|
||||
e_pert(istate)=-e_pert(istate)
|
||||
endif
|
||||
else if(selection_tc == -1)then
|
||||
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
|
||||
endif
|
||||
|
||||
|
||||
! if(selection_tc == 1 )then
|
||||
! if(e_pert(istate).lt.0.d0)then
|
||||
! e_pert(istate) = 0.d0
|
||||
|
@ -1,424 +0,0 @@
|
||||
|
||||
subroutine create_selection_buffer(N, size_in, res)
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Allocates the memory for a selection buffer.
|
||||
! The arrays have dimension size_in and the maximum number of elements is N
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: N, size_in
|
||||
type(selection_buffer), intent(out) :: res
|
||||
|
||||
integer :: siz
|
||||
siz = max(size_in,1)
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
rss = memory_of_double(siz)*(N_int*2+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
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 delete_selection_buffer(b)
|
||||
use selection_types
|
||||
implicit none
|
||||
type(selection_buffer), intent(inout) :: b
|
||||