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dav_general NEED ok
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@ -1,14 +1,3 @@
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[threshold_davidson]
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type: Threshold
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doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[threshold_nonsym_davidson]
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type: Threshold
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doc: Thresholds of non-symetric Davidson's algorithm
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interface: ezfio,provider,ocaml
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default: 1.e-5
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[threshold_davidson_from_pt2]
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[threshold_davidson_from_pt2]
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type: logical
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type: logical
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@ -16,30 +5,6 @@ doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_fro
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: false
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default: false
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[n_states_diag]
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type: States_number
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doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
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default: 4
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interface: ezfio,ocaml
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[davidson_sze_max]
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type: Strictly_positive_int
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doc: Number of micro-iterations before re-contracting
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default: 15
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interface: ezfio,provider,ocaml
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[state_following]
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type: logical
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doc: If |true|, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[disk_based_davidson]
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type: logical
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doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
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default: True
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interface: ezfio,provider,ocaml
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[csf_based]
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[csf_based]
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type: logical
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type: logical
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doc: If |true|, use the CSF-based algorithm
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doc: If |true|, use the CSF-based algorithm
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@ -1 +1,2 @@
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csf
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csf
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davidson_keywords
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@ -546,19 +546,19 @@ end
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BEGIN_PROVIDER [ integer, nthreads_davidson ]
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!BEGIN_PROVIDER [ integer, nthreads_davidson ]
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implicit none
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! implicit none
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BEGIN_DOC
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! BEGIN_DOC
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! Number of threads for Davidson
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! ! Number of threads for Davidson
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END_DOC
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! END_DOC
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nthreads_davidson = nproc
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! nthreads_davidson = nproc
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character*(32) :: env
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! character*(32) :: env
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call getenv('QP_NTHREADS_DAVIDSON',env)
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! call getenv('QP_NTHREADS_DAVIDSON',env)
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if (trim(env) /= '') then
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! if (trim(env) /= '') then
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read(env,*) nthreads_davidson
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! read(env,*) nthreads_davidson
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call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
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! call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
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endif
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! endif
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END_PROVIDER
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!END_PROVIDER
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integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
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integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
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@ -14,14 +14,14 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
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!BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
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implicit none
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! implicit none
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BEGIN_DOC
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! BEGIN_DOC
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! Threshold of Davidson's algorithm, using PT2 as a guide
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! ! Threshold of Davidson's algorithm, using PT2 as a guide
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END_DOC
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! END_DOC
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threshold_davidson_pt2 = threshold_davidson
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! threshold_davidson_pt2 = threshold_davidson
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!
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END_PROVIDER
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!END_PROVIDER
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