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Code Issues Releases Wiki Activity

Fixed MRCEPA

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This commit is contained in:
Anthony Scemama 2017-12-18 18:40:49 +01:00
parent 7fe2ff4605
commit 333b4b1b07
2 changed files with 16 additions and 10 deletions
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1
plugins/mrcepa0/dressing_slave.irp.f
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@ -513,7 +513,6 @@ end
logical, external :: is_in_wavefunction, isInCassd, detEq
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: add_task_to_taskserver
integer :: KKsize = 1000000
integer, external :: add_task_to_taskserver

25
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, mrcc_stoch_istate ]
END_PROVIDER
subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
!use dress_types
use dress_types
use f77_zmq
implicit none
@ -32,14 +32,14 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
double precision, external :: omp_get_wtime
double precision :: time
double precision :: w!(N_states)
integer, external :: add_task_to_taskserver
double precision :: w(N_states)
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
w = 0.d0
w = 1.d0
w(:) = 0.d0
w(mrcc_stoch_istate) = 1.d0
call update_psi_average_norm_contrib(w)
@ -56,7 +56,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
integer, external :: zmq_put_N_det_generators
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_set_running
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
@ -107,6 +107,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
stop 'Unable to add task to task server'
endif
endif
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
@ -115,7 +116,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
else
call mrcc_slave_inproc(i)
@ -174,8 +175,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
logical, allocatable :: actually_computed(:)
integer :: total_computed
delta = 0d0
delta_s2 = 0d0
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
allocate(delta_loc(N_states, N_det_non_ref, 2))
@ -270,6 +269,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
do i=2,N_det_generators
if(.not. actually_computed(mrcc_jobs(i))) then
print *, "first not comp", i
cur_cp = done_cp_at(i-1)
exit
end if
@ -310,6 +310,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
else
if (cur_cp > old_cur_cp) then
old_cur_cp = cur_cp
@ -322,6 +323,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
end do pullLoop
if(total_computed == N_det_generators) then
print *, "TOTALLY COMPUTED"
delta = 0d0
delta_s2 = 0d0
do i=comb_teeth+1,0,-1
@ -330,16 +332,21 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
end do
else
delta = cp(:,:,cur_cp,1)
delta_s2 = cp(:,:,cur_cp,2)
do i=cp_first_tooth(cur_cp)-1,0,-1
delta += delta_det(:,:,i,1)
delta_s2 += delta_det(:,:,i,2)
end do
end if
mrcc(1) = E
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine