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https://github.com/QuantumPackage/qp2.git
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Merge branch 'develop' into develop_manu
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commit
ecaa190f63
@ -6,21 +6,19 @@ default: True
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[pt2_max]
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[pt2_max]
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type: PT2_energy
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type: PT2_energy
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doc: The selection process stops when the largest |PT2| (for all the state) is lower
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doc: The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value
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than `pt2_max` in absolute value
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 0.0001
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default: 0.0001
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[pt2_relative_error]
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[pt2_relative_error]
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type: Normalized_float
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type: Normalized_float
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doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
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doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 0.002
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default: 0.002
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[correlation_energy_ratio_max]
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[correlation_energy_ratio_max]
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type: Normalized_float
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type: Normalized_float
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doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
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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})`.
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Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 1.00
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default: 1.00
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@ -246,7 +246,7 @@ IRP_ENDIF
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! stop 'Unable to set ZMQ_RCVBUF on pull socket'
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! stop 'Unable to set ZMQ_RCVBUF on pull socket'
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! endif
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! endif
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rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
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rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,8,4)
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if (rc /= 0) then
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if (rc /= 0) then
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stop 'Unable to set ZMQ_RCVHWM on pull socket'
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stop 'Unable to set ZMQ_RCVHWM on pull socket'
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endif
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endif
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@ -323,7 +323,7 @@ IRP_ENDIF
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stop 'Unable to set ZMQ_LINGER on push socket'
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stop 'Unable to set ZMQ_LINGER on push socket'
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endif
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endif
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rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,10,4)
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rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
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if (rc /= 0) then
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if (rc /= 0) then
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stop 'Unable to set ZMQ_SNDHWM on push socket'
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stop 'Unable to set ZMQ_SNDHWM on push socket'
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endif
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endif
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