Reinitialized saved variables for multi-calling routines. This bug is...

Reinitialized saved variables for multi-calling routines. This bug is discovered by @Benjamin Hourahine

src/ChebFilter/elsi_rci_chebfilter.f90

@@ -206,10 +206,13 @@ contains
             c = (r_h%cheb_est_lb+r_h%cheb_est_ub)/2.0_r8
             r = (r_h%cheb_est_ub-r_h%cheb_est_lb)/2.0_r8
 
+            if (allocated(Vec_conv)) deallocate(Vec_conv)
             allocate (Vec_conv(n))
             Vec_conv = 0.0_r8
+            if (allocated(Vec_ev)) deallocate(Vec_ev)
             allocate (Vec_ev(n))
             Vec_ev = 0.0_r8
+            if (allocated(Vec_evold)) deallocate(Vec_evold)
             allocate (Vec_evold(n))
             Vec_evold = 0.0_r8
 

src/Davidson/elsi_rci_davidson.f90

@@ -205,6 +205,7 @@ contains
             m = r_h%n_basis
             n = r_h%n_state
             n_state = r_h%n_state
+            n_restart = 0
             ovlp_is_unit = r_h%ovlp_is_unit
             max_iter = r_h%max_iter
             tol_iter = r_h%tol_iter
@@ -212,12 +213,16 @@ contains
             niter = 0
             next = 0
 
+            if (allocated(Vec_conv)) deallocate(Vec_conv)
             allocate (Vec_conv(max_n))
             Vec_conv = 0.0_r8
+            if (allocated(Vec_ev)) deallocate(Vec_ev)
             allocate (Vec_ev(max_n))
             Vec_ev = 0.0_r8
+            if (allocated(Vec_evsub)) deallocate(Vec_evsub)
             allocate (Vec_evsub(max_n))
             Vec_evsub = 0.0_r8
+            if (allocated(Vec_evold)) deallocate(Vec_evold)
             allocate (Vec_evold(max_n))
             Vec_evold = 0.0_r8
 

src/OMM/elsi_rci_omm.f90

@@ -243,6 +243,13 @@ contains
             est_ub = r_h%omm_est_ub
             icg = 0
             lambda = 0.0_r8
+            lambda_d = 0.0_r8
+            lambda_n = 0.0_r8
+            e_min = 0.0_r8
+            e_min_old = 0.0_r8
+            x_min = 0.0_r8
+            e_diff = 0.0_r8
+            conv = .false.
             call rci_op_null(task)
             return
         end if

src/PPCG/elsi_rci_ppcg.f90

@@ -209,7 +209,7 @@ contains
         real(r8), save :: trdiff ! difference of the trace
 
         logical, save :: ovlp_is_unit ! ovlp is unit flag
-        logical, save :: conv_flag = .false. ! indicator for convergence
+        logical, save :: conv_flag ! indicator for convergence
 
         integer(i4), save, allocatable :: act_idx(:)
 
@@ -225,9 +225,17 @@ contains
             tol_iter = r_h%tol_iter
             tol_lock = r_h%ppcg_tol_lock
             sbsize = r_h%ppcg_sbsize
+            sbsize_last = 0
             rrstep = r_h%ppcg_rrstep
             iter = 0
+            iter_diag = 0
+            lsize = 0
+            lsize3 = 0
+            nsb = 0
+            nact = 0
+            conv_flag = .false.
 
+            if (allocated(act_idx)) deallocate(act_idx)
             allocate (act_idx(n))
             act_idx = 0