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Better estimate of the PT2 memory

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This commit is contained in:
Anthony Scemama 2019-01-09 11:49:08 +01:00
parent a38b57ac34
commit c0546531ae
1 changed files with 8 additions and 1 deletions
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src/cipsi/pt2_stoch_routines.irp.f
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@ -136,7 +136,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight pt2_stoch_istate
provide nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w psi_selectors
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
PROVIDE psi_selectors pt2_u pt2_J pt2_R
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
integer, external :: zmq_put_psi
@ -239,6 +240,12 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
+ 2.d0*(N_int*2.d0*N_in + N_in) & ! selection buffers
+ 1.d0*(N_int*2.d0*N_in + N_in) & ! sort/merge selection buffers
+ 1.d0*(N_int*2.d0*N_det) & ! preinteresting_det
+ 2.0d0*(N_det+1) & ! preinteresting, interesting,
! prefullinteresting, fullinteresting
+ 1.0d0*(N_int*2*N_det_selectors) & ! minilist
+ 1.0d0*(N_int*2*N_det) & ! fullminilist
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
) / 1024.d0**3
if (nproc_target == 0) then