mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
Better estimate of the PT2 memory
This commit is contained in:
parent
a38b57ac34
commit
c0546531ae
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user