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Added runtime checks

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This commit is contained in:
Anthony Scemama 2017-05-16 09:17:16 +02:00
parent 1c3d8f6a09
commit 767074ab95
4 changed files with 20 additions and 5 deletions
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4
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -63,7 +63,9 @@ subroutine run_wf
! --------
print *, 'Davidson'
call davidson_slave_tcp(i)
call omp_set_nested(.True.)
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, 'Davidson done'
else if (trim(zmq_state) == 'pt2') then

2
src/Davidson/davidson_parallel.irp.f
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@ -129,6 +129,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
stop 'error'
endif
PROVIDE psi_bilinear_matrix_columns psi_bilinear_matrix_transp_rows_loc
! Run tasks
! ---------

1
src/Davidson/davidson_slave.irp.f
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@ -10,6 +10,7 @@ program davidson_slave
call provide_everything
call switch_qp_run_to_master
call omp_set_nested(.True.)
zmq_context = f77_zmq_ctx_new ()
zmq_state = 'davidson'

18
src/Determinants/spindeterminants.irp.f
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@ -20,7 +20,7 @@ integer*8 function spin_det_search_key(det,Nint)
do i=2,Nint
spin_det_search_key = ieor(spin_det_search_key,det(i))
enddo
spin_det_search_key = spin_det_search_key+1_bit_kind-unsigned_shift
spin_det_search_key = spin_det_search_key+unsigned_shift
end
@ -414,7 +414,8 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
do k=1,N_det
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
if (i < 1) stop 'i<1'
if (j < 1) stop 'j<1'
do l=1,N_states
psi_bilinear_matrix_values(k,l) = psi_coef(k,l)
enddo
@ -471,6 +472,9 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1)
l = psi_bilinear_matrix_columns(k)
psi_bilinear_matrix_columns_loc(l) = k
endif
if (psi_bilinear_matrix_columns(k) < 1) then
stop '(psi_bilinear_matrix_columns(k) < 1)'
endif
enddo
psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1
END_PROVIDER
@ -496,17 +500,23 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
integer*8, allocatable :: to_sort(:)
allocate(to_sort(N_det))
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
!$OMP DO COLLAPSE(2)
do l=1,N_states
!$OMP DO
do k=1,N_det
psi_bilinear_matrix_transp_values (k,l) = psi_bilinear_matrix_values (k,l)
enddo
enddo
!$OMP ENDDO
enddo
!$OMP DO
do k=1,N_det
psi_bilinear_matrix_transp_columns(k) = psi_bilinear_matrix_columns(k)
if (psi_bilinear_matrix_transp_columns(k) < 1) then
stop '(psi_bilinear_matrix_transp_columns(k) < 1)'
endif
psi_bilinear_matrix_transp_rows (k) = psi_bilinear_matrix_rows (k)
if (psi_bilinear_matrix_transp_rows(k) < 1) then
stop '(psi_bilinear_matrix_transp_rows(k) < 1)'
endif
i = psi_bilinear_matrix_transp_columns(k)
j = psi_bilinear_matrix_transp_rows (k)
to_sort(k) = int(N_det_beta_unique,8) * int(j-1,8) + int(i,8)