From 8e74682fc5f24cd6cd40187025159ef4e6661acd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 29 Sep 2018 01:28:31 +0200 Subject: [PATCH] changed default PT2 error --- plugins/Perturbation/EZFIO.cfg | 2 +- src/Davidson/davidson_parallel.irp.f | 2 +- tests/bats/fci.bats | 1 + 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/plugins/Perturbation/EZFIO.cfg b/plugins/Perturbation/EZFIO.cfg index 89125b37..7da8e59b 100644 --- a/plugins/Perturbation/EZFIO.cfg +++ b/plugins/Perturbation/EZFIO.cfg @@ -15,7 +15,7 @@ default: 0.0001 type: Normalized_float doc: Stop stochastic PT2 when the relative error is smaller than PT2_relative_error interface: ezfio,provider,ocaml -default: 0.01 +default: 0.005 [correlation_energy_ratio_max] type: Normalized_float diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index 889eb750..aec9dbaf 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -94,7 +94,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, nj = 1 else ni = 8388608 - nj = size(u_t,kind=8)/8388608_8 + 1 + nj = int(size(u_t,kind=8)/8388608_8,4) + 1 endif if (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then print *, irp_here, ': Unable to get u_t' diff --git a/tests/bats/fci.bats b/tests/bats/fci.bats index 2ddb6500..c67d9b0d 100644 --- a/tests/bats/fci.bats +++ b/tests/bats/fci.bats @@ -24,6 +24,7 @@ function run_FCI_ZMQ() { qp_edit -c $1 ezfio set_file $1 ezfio set perturbation do_pt2 True + ezfio set perturbation pt2_relative_error 0.001 ezfio set determinants n_det_max $2 ezfio set davidson threshold_davidson 1.e-10