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https://github.com/LCPQ/quantum_package
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changed default PT2 error
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3c6e775291
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@ -15,7 +15,7 @@ default: 0.0001
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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: 0.01
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default: 0.005
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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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@ -94,7 +94,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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nj = 1
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nj = 1
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else
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else
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ni = 8388608
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ni = 8388608
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nj = size(u_t,kind=8)/8388608_8 + 1
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nj = int(size(u_t,kind=8)/8388608_8,4) + 1
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endif
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endif
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if (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
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if (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
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print *, irp_here, ': Unable to get u_t'
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print *, irp_here, ': Unable to get u_t'
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@ -24,6 +24,7 @@ function run_FCI_ZMQ() {
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qp_edit -c $1
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qp_edit -c $1
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ezfio set_file $1
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ezfio set_file $1
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ezfio set perturbation do_pt2 True
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ezfio set perturbation do_pt2 True
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ezfio set perturbation pt2_relative_error 0.001
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ezfio set determinants n_det_max $2
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ezfio set determinants n_det_max $2
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ezfio set davidson threshold_davidson 1.e-10
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ezfio set davidson threshold_davidson 1.e-10
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