Put davdison_sze_max in EZFIO

src/Davidson/EZFIO.cfg

@@ -6,7 +6,12 @@ default: 1.e-12
 
 [n_states_diag]
 type: States_number
-doc: n_states_diag
+doc: Number of states to consider during the Davdison diagonalization
 default: 10
 interface: ezfio,provider,ocaml
 
+[davidson_sze_max]
+type: Strictly_positive_int
+doc: Number of micro-iterations before re-contracting
+default: 10
+interface: ezfio,provider,ocaml

src/Davidson/parameters.irp.f

@@ -1,21 +1,3 @@
-BEGIN_PROVIDER [ integer, davidson_iter_max ]
-  implicit none
-  BEGIN_DOC
-  ! Max number of Davidson iterations
-  END_DOC
-  davidson_iter_max = 100
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, davidson_sze_max ]
-  implicit none
-  BEGIN_DOC
-  ! Max number of Davidson sizes
-  END_DOC
-  ASSERT (davidson_sze_max <= davidson_iter_max)
-  davidson_sze_max = N_states+7
-END_PROVIDER
-
-
 BEGIN_PROVIDER [ character(64), davidson_criterion ]
  implicit none
  BEGIN_DOC

src/Utils/LinearAlgebra.irp.f

@@ -148,12 +148,10 @@ subroutine ortho_qr(A,LDA,m,n)
 
   allocate (jpvt(n), tau(n), work(1))
   LWORK=-1
-!  call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
   call  dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
   LWORK=2*WORK(1)
   deallocate(WORK)
   allocate(WORK(LWORK))
-!  call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
   call  dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
   call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
   deallocate(WORK,jpvt,tau)