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Print format of PT2

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This commit is contained in:
Anthony Scemama 2020-09-03 23:14:08 +02:00
parent f9a80810c3
commit f0454b5b34
1 changed files with 4 additions and 4 deletions
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8
src/cipsi/pt2_stoch_routines.irp.f
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@ -287,9 +287,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call omp_set_nested(.false.) call omp_set_nested(.false.)
print '(A)', '========== ====================== ===================== ===================== ===========' print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', ' Samples Energy Variance Norm^2 Seconds' print '(A)', ' Samples Energy Variance Norm^2 Seconds'
print '(A)', '========== ====================== ===================== ===================== ===========' print '(A)', '========== ======================= ===================== ===================== ==========='
PROVIDE global_selection_buffer PROVIDE global_selection_buffer
@ -312,7 +312,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
!$OMP END PARALLEL !$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
print '(A)', '========== ====================== ===================== ===================== ===========' print '(A)', '========== ======================= ===================== ===================== ==========='
do k=1,N_states do k=1,N_states
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate) pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
@ -533,7 +533,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
time1 = time time1 = time
print '(I10, X, F11.7, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, & print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
pt2_data % pt2(pt2_stoch_istate) +E, & pt2_data % pt2(pt2_stoch_istate) +E, &
pt2_data_err % pt2(pt2_stoch_istate), & pt2_data_err % pt2(pt2_stoch_istate), &
pt2_data % variance(pt2_stoch_istate), & pt2_data % variance(pt2_stoch_istate), &