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https://github.com/LCPQ/quantum_package
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Put davdison_sze_max in EZFIO
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@ -6,7 +6,12 @@ default: 1.e-12
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[n_states_diag]
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type: States_number
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doc: n_states_diag
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doc: Number of states to consider during the Davdison diagonalization
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default: 10
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interface: ezfio,provider,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: 10
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interface: ezfio,provider,ocaml
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@ -1,21 +1,3 @@
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BEGIN_PROVIDER [ integer, davidson_iter_max ]
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implicit none
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BEGIN_DOC
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! Max number of Davidson iterations
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END_DOC
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davidson_iter_max = 100
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END_PROVIDER
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BEGIN_PROVIDER [ integer, davidson_sze_max ]
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implicit none
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BEGIN_DOC
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! Max number of Davidson sizes
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END_DOC
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ASSERT (davidson_sze_max <= davidson_iter_max)
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davidson_sze_max = N_states+7
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END_PROVIDER
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BEGIN_PROVIDER [ character(64), davidson_criterion ]
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implicit none
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BEGIN_DOC
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@ -148,12 +148,10 @@ subroutine ortho_qr(A,LDA,m,n)
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allocate (jpvt(n), tau(n), work(1))
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LWORK=-1
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! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
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call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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LWORK=2*WORK(1)
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deallocate(WORK)
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allocate(WORK(LWORK))
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! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
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call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
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deallocate(WORK,jpvt,tau)
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