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qp2
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Merge branch 'develop' into develop_manu

This commit is contained in:
eginer 2019-01-30 18:38:08 +01:00
parent 1ae6af7ce3 34fae6be69
commit ecaa190f63
2 changed files with 5 additions and 7 deletions
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8
src/perturbation/EZFIO.cfg
View File

@ -6,21 +6,19 @@ default: True
[pt2_max]
type: PT2_energy
doc: The selection process stops when the largest |PT2| (for all the state) is lower
than `pt2_max` in absolute value
doc: The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value
interface: ezfio,provider,ocaml
default: 0.0001
[pt2_relative_error]
type: Normalized_float
doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
interface: ezfio,provider,ocaml
default: 0.002
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`.
interface: ezfio,provider,ocaml
default: 1.00

4
src/zmq/utils.irp.f
View File

@ -246,7 +246,7 @@ IRP_ENDIF
! stop 'Unable to set ZMQ_RCVBUF on pull socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,8,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif
@ -323,7 +323,7 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on push socket'
endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,10,4)
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket'
endif