mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-23 11:17:33 +02:00
pt2_stoch re-implemented
This commit is contained in:
Yann Garniron
parent
4b9b54e19a
commit
d78f64732a
@ -1,8 +1,31 @@
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BEGIN_PROVIDER [ integer, fragment_first ]
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implicit none
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fragment_first = first_det_of_teeth(1)
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BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
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implicit none
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BEGIN_DOC
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! State for stochatsic PT2
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END_DOC
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pt2_stoch_istate = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_N_teeth ]
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&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
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&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
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&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
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implicit none
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pt2_F(:) = 1
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pt2_F(:N_det_generators/100 + 1) = 1
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pt2_n_tasks_max = N_det_generators/100 + 1
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if(N_det_generators < 256) then
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pt2_minDetInFirstTeeth = 1
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pt2_N_teeth = 1
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else
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pt2_minDetInFirstTeeth = 5
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pt2_N_teeth = 16
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end if
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END_PROVIDER
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subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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use f77_zmq
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use selection_types
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@ -11,22 +34,15 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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character(len=64000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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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(in) :: relative_error, absolute_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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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, j, k, Ncomb, i_generator_end
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integer, external :: pt2_find
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integer :: i, j, k
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double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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double precision, external :: omp_get_wtime
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double precision :: state_average_weight_save(N_states), w(N_states)
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double precision :: time
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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if (N_det < max(10,N_states)) then
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@ -42,25 +58,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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state_average_weight(pt2_stoch_istate) = 1.d0
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TOUCH state_average_weight
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allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
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sumabove = 0d0
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sum2above = 0d0
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Nabove = 0d0
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provide nproc pt2_F mo_bielec_integrals_in_map mo_mono_elec_integral pt2_w psi_selectors
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
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computed = .false.
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tbc(0) = first_det_of_comb - 1
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do i=1, tbc(0)
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tbc(i) = i
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computed(i) = .true.
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end do
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Ncomb=size(comb)
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call get_carlo_workbatch(computed, comb, Ncomb, tbc)
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pt2_detail = 0d0
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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@ -83,41 +82,18 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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call create_selection_buffer(1, 1*2, b)
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integer :: ipos
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ipos=1
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integer, external :: add_task_to_taskserver
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do i=1,tbc(0)
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if(tbc(i) > fragment_first) then
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i)
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ipos += 20
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if (ipos > 63980) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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do i=1,N_det_generators
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do j=1,pt2_F(i) !!!!!!!!!!!!
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write(task(1:20),'(I9,1X,I9''|'')') j, pt2_J(i)
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:20))) == -1) then
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stop 'Unable to add task to task server'
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endif
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else
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do j=1,fragment_count
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
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ipos += 20
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if (ipos > 63980) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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end if
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end do
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end do
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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@ -129,18 +105,16 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(zmq_socket_pull,E(pt2_stoch_istate), b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, w, error)
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call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, absolute_error, w, error)
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pt2(pt2_stoch_istate) = w(pt2_stoch_istate)
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else
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
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call delete_selection_buffer(b)
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print *, '========== ================= ================= ================='
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deallocate(pt2_detail, comb, computed, tbc)
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enddo
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FREE pt2_stoch_istate
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state_average_weight(:) = state_average_weight_save(:)
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@ -153,34 +127,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
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integer, intent(in) :: tbc(0:size_tbc), Ncomb
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logical, intent(in) :: computed(N_det_generators)
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double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states,N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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integer :: i, dets(comb_teeth)
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double precision :: myVal, myVal2
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mainLoop : do i=1,Ncomb
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call get_comb(comb(i), dets, comb_teeth)
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do j=1,comb_teeth
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if(.not.(computed(dets(j)))) then
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exit mainLoop
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end if
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end do
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myVal = 0d0
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myVal2 = 0d0
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do j=comb_teeth,1,-1
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myVal += pt2_detail(pt2_stoch_istate,dets(j)) * pt2_weight_inv(dets(j)) * comb_step
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sumabove(j) += myVal
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sum2above(j) += myVal*myVal
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Nabove(j) += 1
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end do
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end do mainLoop
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end subroutine
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subroutine pt2_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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@ -188,197 +134,118 @@ subroutine pt2_slave_inproc(i)
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call run_pt2_slave(1,i,pt2_e0_denominator)
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end
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subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,error)
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subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2, error)
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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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integer, intent(in) :: Ncomb
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
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double precision, intent(in) :: comb(Ncomb), relative_error, absolute_error, E
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logical, intent(inout) :: computed(N_det_generators)
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integer, intent(in) :: tbc(0:size_tbc)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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double precision, intent(in) :: relative_error, absolute_error, E
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double precision, intent(out) :: pt2(N_states), error(N_states)
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type(selection_buffer), intent(inout) :: b
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double precision, allocatable :: pt2_mwen(:,:)
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double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:)
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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, external :: zmq_delete_tasks
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integer, external :: pt2_find_sample
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, N, n_tasks
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double precision, allocatable :: val(:)
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integer(bit_kind), allocatable :: det(:,:,:)
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integer :: more, n, i, p, c, t, n_tasks, U
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integer, allocatable :: task_id(:)
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integer, allocatable :: index(:)
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double precision :: time0
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double precision :: time, timeLast, Nabove_old
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double precision, external :: omp_get_wtime
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integer :: tooth, firstTBDcomb, orgTBDcomb, n_tasks_max
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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double precision :: eqt
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character*(512) :: task
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Nabove_old = -1.d0
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n_tasks_max = N_det_generators/100+1
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double precision :: v, x, avg, eqt, E0
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double precision :: time, time0
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allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
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pt2_mwen(N_states, n_tasks_max) )
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pt2_mwen(1:N_states, 1:n_tasks_max) = 0.d0
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do i=1,N_det_generators
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actually_computed(i) = computed(i)
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enddo
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parts_to_get(:) = 1
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if(fragment_first > 0) then
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do i=1,fragment_first
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parts_to_get(i) = fragment_count
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enddo
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endif
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do i=1,tbc(0)
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actually_computed(tbc(i)) = .false.
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end do
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orgTBDcomb = int(Nabove(1))
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firstTBDcomb = 1
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integer, allocatable :: f(:)
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logical, allocatable :: d(:)
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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allocate(val(b%N), det(N_int, 2, b%N), task_id(n_tasks_max), index(n_tasks_max))
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allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
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allocate(d(N_det_generators+1))
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allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max))
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allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
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S(:) = 0d0
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S2(:) = 0d0
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n = 1
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t = 0
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U = 0
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eI(:,:) = 0d0
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f(:) = pt2_F(:)
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d(:) = .false.
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n_tasks = 0
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E0 = E
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more = 1
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call wall_time(time0)
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timeLast = time0
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time0 = omp_get_wtime()
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call get_first_tooth(actually_computed, tooth)
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Nabove_old = Nabove(tooth)
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logical :: loop
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loop = .True.
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pullLoop : do while (loop)
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call pull_pt2_results(zmq_socket_pull, index, pt2_mwen, task_id, n_tasks)
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do i=1,n_tasks
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pt2_detail(1:N_states, index(i)) += pt2_mwen(1:N_states,i)
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parts_to_get(index(i)) -= 1
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if(parts_to_get(index(i)) < 0) then
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print *, i, index(i), parts_to_get(index(i))
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print *, parts_to_get
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stop "PARTS ??"
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end if
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if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
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enddo
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integer, external :: zmq_delete_tasks
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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if (more == 0) then
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loop = .False.
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endif
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time = omp_get_wtime()
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if(time - timeLast > 10d0 .or. (.not.loop)) then
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timeLast = time
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do i=1, first_det_of_teeth(1)-1
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if(.not.(actually_computed(i))) then
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cycle pullLoop
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do while (n <= N_det_generators)
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if(f(pt2_J(n)) == 0) then
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d(pt2_J(n)) = .true.
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do while(d(U+1))
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U += 1
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end do
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do while(t <= pt2_N_teeth)
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if(U >= pt2_n_0(t+1)) then
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t=t+1
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E0 = E
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do i=pt2_n_0(t),1,-1
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E0 += eI(pt2_stoch_istate, i)
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end do
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else
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exit
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end if
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end do
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integer, external :: zmq_abort
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double precision :: E0, avg, prop
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
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firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
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call get_first_tooth(actually_computed, tooth)
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if (firstTBDcomb > Ncomb) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (1)'
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endif
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endif
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exit pullLoop
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endif
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!if(Nabove(1) < 5d0) cycle
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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if (tooth <= comb_teeth) then
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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else
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eqt = 0.d0
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endif
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call wall_time(time)
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if ( ((dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) .and. Nabove(tooth) >= 30) then
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! Termination
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pt2(pt2_stoch_istate) = avg
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c = pt2_R(n)
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if(c /= 0) then
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x = 0d0
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do p=pt2_N_teeth, 1, -1
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v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
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i = pt2_find_sample(v, pt2_cW)
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x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
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S(p) += x
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S2(p) += x**2
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end do
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avg = S(t) / dble(c)
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eqt = (S2(t) / c) - (S(t)/c)**2
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eqt = sqrt(eqt / dble(c-1))
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pt2(pt2_stoch_istate) = E0-E+avg
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error(pt2_stoch_istate) = eqt
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (2)'
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endif
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endif
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else
|
||||
if (Nabove(tooth) > Nabove_old) then
|
||||
print *, loop
|
||||
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||
Nabove_old = Nabove(tooth)
|
||||
endif
|
||||
time = omp_get_wtime()
|
||||
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0, eqt, time-time0, ''
|
||||
end if
|
||||
n += 1
|
||||
else if(more == 0) then
|
||||
exit
|
||||
else
|
||||
call pull_pt2_results(zmq_socket_pull, index, eI_task, task_id, n_tasks)
|
||||
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
|
||||
stop 'Unable to delete tasks'
|
||||
endif
|
||||
do i=1,n_tasks
|
||||
eI(:, index(i)) += eI_task(:, i)
|
||||
f(index(i)) -= 1
|
||||
end do
|
||||
end if
|
||||
end do pullLoop
|
||||
!<<<<<<< HEAD
|
||||
|
||||
if(tooth == comb_teeth+1) then
|
||||
pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
|
||||
error(pt2_stoch_istate) = 0d0
|
||||
else
|
||||
E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
|
||||
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
|
||||
prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
|
||||
E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
|
||||
pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
|
||||
error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
|
||||
end if
|
||||
|
||||
!=======
|
||||
!
|
||||
! E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
|
||||
! prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
|
||||
! prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
|
||||
! E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
|
||||
! pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
|
||||
!
|
||||
!>>>>>>> master
|
||||
end do
|
||||
print *, "TOTAL", sum(eI)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call sort_selection_buffer(b)
|
||||
end subroutine
|
||||
|
||||
integer function pt2_find(v, w, sze, imin, imax)
|
||||
|
||||
integer function pt2_find_sample(v, w)
|
||||
implicit none
|
||||
integer, intent(in) :: sze, imin, imax
|
||||
double precision, intent(in) :: v, w(sze)
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer :: i,l,h
|
||||
integer, parameter :: block=64
|
||||
|
||||
l = imin
|
||||
h = imax-1
|
||||
l = 0
|
||||
h = N_det_generators
|
||||
|
||||
do while(h-l >= block)
|
||||
i = ishft(h+l,-1)
|
||||
@ -389,217 +256,131 @@ integer function pt2_find(v, w, sze, imin, imax)
|
||||
end if
|
||||
end do
|
||||
!DIR$ LOOP COUNT (64)
|
||||
do pt2_find=l,h
|
||||
if(w(pt2_find) >= v) then
|
||||
do pt2_find_sample=l,h
|
||||
if(w(pt2_find_sample) >= v) then
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||
|
||||
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
|
||||
&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
|
||||
&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
|
||||
implicit none
|
||||
comb_teeth = 100
|
||||
integer :: N_c, N_j, U, t, i
|
||||
double precision :: v
|
||||
logical, allocatable :: d(:)
|
||||
integer, external :: pt2_find_sample
|
||||
|
||||
allocate(d(N_det_generators))
|
||||
|
||||
pt2_R(:) = 0
|
||||
N_c = 0
|
||||
N_j = pt2_n_0(1)
|
||||
d(:) = .false.
|
||||
|
||||
do i=1,N_j
|
||||
d(i) = .true.
|
||||
pt2_J(i) = i
|
||||
end do
|
||||
|
||||
call RANDOM_NUMBER(pt2_u)
|
||||
|
||||
U = 0
|
||||
|
||||
do while(N_j < N_det_generators)
|
||||
!ADD_COMB
|
||||
N_c += 1
|
||||
do t=0, pt2_N_teeth-1
|
||||
v = pt2_u_0 + pt2_W_T * (dble(t) + pt2_u(N_c))
|
||||
i = pt2_find_sample(v, pt2_cW)
|
||||
if(.not. d(i)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = i
|
||||
d(i) = .true.
|
||||
end if
|
||||
end do
|
||||
|
||||
pt2_R(N_j) = N_c
|
||||
|
||||
!FILL_TOOTH
|
||||
do while(U < N_det_generators)
|
||||
U += 1
|
||||
if(.not. d(U)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = U
|
||||
d(U) = .true.
|
||||
exit;
|
||||
end if
|
||||
end do
|
||||
enddo
|
||||
if(N_det_generators > 1) then
|
||||
pt2_R(N_det_generators-1) = 0
|
||||
pt2_R(N_det_generators) = N_c
|
||||
end if
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
subroutine get_first_tooth(computed, first_teeth)
|
||||
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||
implicit none
|
||||
logical, intent(in) :: computed(N_det_generators)
|
||||
integer, intent(out) :: first_teeth
|
||||
integer :: i, first_det
|
||||
integer :: i, t
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
double precision :: r, tooth_width
|
||||
integer, external :: pt2_find_sample
|
||||
|
||||
first_det = N_det_generators+1+1
|
||||
first_teeth = 1
|
||||
do i=first_det_of_comb, N_det_generators
|
||||
if(.not.(computed(i))) then
|
||||
first_det = i
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
tilde_cW(0) = 0d0
|
||||
|
||||
do i=1,N_det_generators
|
||||
tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2
|
||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||
enddo
|
||||
|
||||
pt2_n_0(1) = 0
|
||||
do
|
||||
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
||||
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
||||
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
||||
if(pt2_W_T >= r - pt2_u_0) then
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
|
||||
do i=comb_teeth+1, 1, -1
|
||||
if(first_det_of_teeth(i) < first_det) then
|
||||
first_teeth = i
|
||||
exit
|
||||
pt2_n_0(1) += 1
|
||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||
stop "teeth building failed"
|
||||
end if
|
||||
end do
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer*8, size_tbc ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the tbc array
|
||||
END_DOC
|
||||
size_tbc = int((comb_teeth+1),8)*int(N_det_generators,8) + fragment_count*fragment_first
|
||||
END_PROVIDER
|
||||
|
||||
subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
|
||||
implicit none
|
||||
integer, intent(inout) :: Ncomb
|
||||
double precision, intent(out) :: comb(Ncomb)
|
||||
integer, intent(inout) :: tbc(0:size_tbc)
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer :: i, j, last_full, dets(comb_teeth)
|
||||
integer :: icount, n
|
||||
integer :: k, l
|
||||
l=first_det_of_comb
|
||||
call RANDOM_NUMBER(comb)
|
||||
do i=1,size(comb)
|
||||
comb(i) = comb(i) * comb_step
|
||||
!DIR$ FORCEINLINE
|
||||
call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
|
||||
Ncomb = i
|
||||
if (tbc(0) == N_det_generators) return
|
||||
do while (computed(l))
|
||||
l=l+1
|
||||
enddo
|
||||
k=tbc(0)+1
|
||||
tbc(k) = l
|
||||
computed(l) = .True.
|
||||
tbc(0) = k
|
||||
enddo
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine get_comb(stato, dets, ct)
|
||||
implicit none
|
||||
integer, intent(in) :: ct
|
||||
double precision, intent(in) :: stato
|
||||
integer, intent(out) :: dets(ct)
|
||||
double precision :: curs
|
||||
integer :: j
|
||||
integer, external :: pt2_find
|
||||
|
||||
curs = 1d0 - stato
|
||||
do j = comb_teeth, 1, -1
|
||||
!DIR$ FORCEINLINE
|
||||
dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||
curs -= comb_step
|
||||
do t=2, pt2_N_teeth
|
||||
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
||||
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
||||
end do
|
||||
end subroutine
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
|
||||
subroutine add_comb(comb, computed, tbc, stbc, ct)
|
||||
implicit none
|
||||
integer*8, intent(in) :: stbc
|
||||
integer, intent(in) :: ct
|
||||
double precision, intent(in) :: comb
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer, intent(inout) :: tbc(0:stbc)
|
||||
integer :: i, k, l, dets(ct)
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
call get_comb(comb, dets, ct)
|
||||
|
||||
k=tbc(0)+1
|
||||
do i = 1, ct
|
||||
l = dets(i)
|
||||
if(.not.(computed(l))) then
|
||||
tbc(k) = l
|
||||
k = k+1
|
||||
computed(l) = .true.
|
||||
end if
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
||||
do t=1, pt2_N_teeth
|
||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
||||
end do
|
||||
end do
|
||||
tbc(0) = k-1
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! State for stochatsic PT2
|
||||
END_DOC
|
||||
pt2_stoch_istate = 1
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cweight_cache, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, comb_step ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
||||
implicit none
|
||||
integer :: i
|
||||
double precision :: norm_left, stato
|
||||
integer, external :: pt2_find
|
||||
|
||||
pt2_weight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
|
||||
pt2_cweight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
|
||||
|
||||
pt2_cW(0) = 0d0
|
||||
do i=1,N_det_generators
|
||||
pt2_weight(i) = psi_coef_generators(i,pt2_stoch_istate)**2
|
||||
enddo
|
||||
|
||||
! Important to loop backwards for numerical precision
|
||||
pt2_cweight(N_det_generators) = pt2_weight(N_det_generators)
|
||||
do i=N_det_generators-1,1,-1
|
||||
pt2_cweight(i) = pt2_weight(i) + pt2_cweight(i+1)
|
||||
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
||||
end do
|
||||
|
||||
do i=1,N_det_generators
|
||||
pt2_weight(i) = pt2_weight(i) / pt2_cweight(1)
|
||||
pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(1)
|
||||
enddo
|
||||
|
||||
do i=1,N_det_generators-1
|
||||
pt2_cweight(i) = 1.d0 - pt2_cweight(i+1)
|
||||
end do
|
||||
pt2_cweight(N_det_generators) = 1.d0
|
||||
|
||||
norm_left = 1d0
|
||||
|
||||
comb_step = 1d0/dfloat(comb_teeth)
|
||||
first_det_of_comb = 1
|
||||
do i=1,N_det_generators
|
||||
if(pt2_weight(i)/norm_left < .5d0*comb_step) then
|
||||
first_det_of_comb = i
|
||||
exit
|
||||
end if
|
||||
norm_left -= pt2_weight(i)
|
||||
end do
|
||||
first_det_of_comb = max(2,first_det_of_comb)
|
||||
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
|
||||
|
||||
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
|
||||
|
||||
stato = 1d0 - comb_step
|
||||
iloc = N_det_generators
|
||||
do i=comb_teeth, 1, -1
|
||||
integer :: iloc
|
||||
iloc = pt2_find(stato, pt2_cweight, N_det_generators, 1, iloc)
|
||||
first_det_of_teeth(i) = iloc
|
||||
stato -= comb_step
|
||||
end do
|
||||
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||
first_det_of_teeth(1) = first_det_of_comb
|
||||
if(first_det_of_teeth(1) /= first_det_of_comb) then
|
||||
print *, 'Error in ', irp_here
|
||||
stop "comb provider"
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_weight_inv, (N_det_generators) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Inverse of pt2_weight array
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i=1,N_det_generators
|
||||
pt2_weight_inv(i) = 1.d0/pt2_weight(i)
|
||||
enddo
|
||||
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -22,12 +22,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
|
||||
logical :: done
|
||||
|
||||
double precision,allocatable :: pt2(:,:)
|
||||
integer :: n_tasks, k, n_tasks_max
|
||||
integer :: n_tasks, k
|
||||
integer, allocatable :: i_generator(:), subset(:)
|
||||
|
||||
n_tasks_max = N_det_generators/100+1
|
||||
allocate(task_id(n_tasks_max), task(n_tasks_max))
|
||||
allocate(pt2(N_states,n_tasks_max), i_generator(n_tasks_max), subset(n_tasks_max))
|
||||
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
|
||||
allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
@ -46,7 +45,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
|
||||
done = .False.
|
||||
do while (.not.done)
|
||||
|
||||
n_tasks = min(n_tasks+1,n_tasks_max)
|
||||
n_tasks = min(n_tasks+1,pt2_n_tasks_max)
|
||||
|
||||
integer, external :: get_tasks_from_taskserver
|
||||
if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
|
||||
@ -63,7 +62,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
|
||||
do k=1,n_tasks
|
||||
pt2(:,k) = 0.d0
|
||||
buf%cur = 0
|
||||
call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k))
|
||||
call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k),pt2_F(i_generator(k)))
|
||||
enddo
|
||||
integer, external :: tasks_done_to_taskserver
|
||||
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
|
||||
@ -191,11 +190,4 @@ IRP_ENDIF
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_workload, (N_det_generators) ]
|
||||
integer :: i
|
||||
do i=1,N_det_generators
|
||||
pt2_workload(i) = dfloat(N_det_generators - i + 1)**2
|
||||
end do
|
||||
pt2_workload = pt2_workload / sum(pt2_workload)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -60,7 +60,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
||||
else
|
||||
ASSERT (N == buf%N)
|
||||
end if
|
||||
call select_connected(i_generator,energy,pt2,buf,0)
|
||||
call select_connected(i_generator,energy,pt2,buf,1,1)
|
||||
endif
|
||||
|
||||
integer, external :: task_done_to_taskserver
|
||||
|
||||
@ -46,11 +46,11 @@ subroutine get_mask_phase(det, phasemask)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine select_connected(i_generator,E0,pt2,b,subset)
|
||||
subroutine select_connected(i_generator,E0,pt2,b,subset,csubset)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
integer, intent(in) :: i_generator, subset
|
||||
integer, intent(in) :: i_generator, subset, csubset
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
double precision, intent(inout) :: pt2(N_states)
|
||||
integer :: k,l
|
||||
@ -71,7 +71,7 @@ subroutine select_connected(i_generator,E0,pt2,b,subset)
|
||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
|
||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
|
||||
enddo
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset,csubset)
|
||||
enddo
|
||||
deallocate(fock_diag_tmp)
|
||||
end subroutine
|
||||
@ -254,7 +254,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
end
|
||||
|
||||
|
||||
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
|
||||
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset,csubset)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -262,7 +262,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: i_generator, subset
|
||||
integer, intent(in) :: i_generator, subset, csubset
|
||||
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
|
||||
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
@ -286,7 +286,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
|
||||
allocate (preinteresting_det(N_int,2,N_det))
|
||||
|
||||
PROVIDE fragment_count
|
||||
!PROVIDE fragment_count
|
||||
|
||||
monoAdo = .true.
|
||||
monoBdo = .true.
|
||||
@ -559,7 +559,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
end if
|
||||
|
||||
maskInd += 1
|
||||
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
|
||||
if(mod(maskInd, csubset) == (subset-1)) then
|
||||
|
||||
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
|
||||
if(fullMatch) cycle
|
||||
|
||||
Loading…
Reference in New Issue
Block a user