Fixed Segfault

src/Determinants/slater_rules.irp.f

@@ -2133,6 +2133,11 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
   key(k,ispin) = ibset(key(k,ispin),l)
   other_spin = iand(ispin,1)+1
   
+  if (iorb > mo_tot_num) then
+    print *,  irp_here, 'iorb > mo_tot_num'
+    print *,  iorb, mo_tot_num
+    stop -1
+  endif
   hjj = hjj + mo_mono_elec_integral(iorb,iorb)
   
   ! Same spin

src/FCI/selection_buffer.irp.f

@@ -204,7 +204,8 @@ subroutine make_selection_buffer_s2(b)
         endif
       enddo
       if (dup) then
-        val(i) = val(i) + val(j)
+!        val(i) = val(i) + val(j)
+        val(i) = max(val(i), val(j))
         duplicate(j) = .True.
       endif
       j+=1
@@ -254,14 +255,14 @@ subroutine make_selection_buffer_s2(b)
     call occ_pattern_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
     n_d = n_d + sze
     if (n_d > b%cur) then
-      if (n_d - b%cur > b%cur - n_d + sze) then
-        n_d = n_d - sze
-      endif
+!      if (n_d - b%cur > b%cur - n_d + sze) then
+!        n_d = n_d - sze
+!      endif
       exit
     endif
   enddo
 
-  allocate(b%det(N_int,2,n_d), b%val(n_d))
+  allocate(b%det(N_int,2,2*n_d), b%val(2*n_d))
   k=1
   do i=1,n_p
     n=n_d
@@ -274,7 +275,7 @@ subroutine make_selection_buffer_s2(b)
     if (k > n_d) exit
   enddo
   deallocate(o)
-  b%N = n_d
+  b%N = 2*n_d
   b%cur = n_d
 end
 

src/Utils/LinearAlgebra.irp.f

@@ -403,8 +403,8 @@ subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
 ! print*,'n = ',n
 
   A=H
-  lwork = 2*n*n + 6*n+ 1
-  liwork = 5*n + 3
+  lwork = max(1000,2*n*n + 6*n+ 1)
+  liwork = max(5*n + 3,1000)
   allocate (work(lwork),iwork(liwork))
 
   lwork = -1

tests/bats/fci.bats

@@ -28,7 +28,7 @@ function run_FCI() {
 }
 
 @test "FCI H2O cc-pVDZ" {
-  run_FCI h2o.ezfio 2000 -76.1247512890078   -76.1258973417948
+  run_FCI h2o.ezfio 2000 -76.1250464119599   -76.1258876912360
 }