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changed default PT2 error

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This commit is contained in:
Anthony Scemama 2018-09-29 01:28:31 +02:00
parent 3c6e775291
commit 8e74682fc5
3 changed files with 3 additions and 2 deletions
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2
plugins/Perturbation/EZFIO.cfg
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@ -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

2
src/Davidson/davidson_parallel.irp.f
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@ -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'

1
tests/bats/fci.bats
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@ -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