CuO_30450/

src/utils_wrt.F90

@@ -493,7 +493,8 @@ contains
     
     if (npas.eq.0) goto 10
     kp : do kpas = 1,npas
-    do idet = 1, ndet
+       do idet = 1, ndet
+          write(iunit,'(i9,2x)',advance='no') idet
        ! actives
        do ibit = 0,o_info%nact-1
           write(iunit,'(i1)',advance='no') ibits(det(idet)%detact, ibit, 1)
@@ -565,6 +566,7 @@ contains
 
 10  if (mod(last_vec - first_vec + 1,pas) .eq. 0) return
     do idet = 1, ndet
+       write(iunit,'(i9,2x)',advance='no') idet
        ! actives
        do ibit = 0,o_info%nact-1
           write(iunit,'(i1)',advance='no') ibits(det(idet)%detact, ibit, 1)

test/CuO_02240/INPUT

@@ -42,3 +42,7 @@
   tol_conv = 1.d-16,
  &end
 
+ &propinp
+   nprop = 2,
+   whichprop="WF", "dens"
+ &end

test/CuO_03450/INPUT

@@ -40,3 +40,7 @@
  tol_conv = 1.d-10,
  &end
 
+ &propinp
+   nprop = 2,
+   whichprop="WF","dens"
+ &end

test/CuO_20204/INPUT

@@ -43,3 +43,7 @@
   tol_conv =1.d-16,
  &end
 
+ &propinp
+   nprop = 2,
+   whichprop="WF", "dens"
+ &end

test/CuO_30405/INPUT

@@ -40,3 +40,7 @@
  tol_conv = 1.d-10,
  &end
 
+&propinp
+   nprop = 1,
+   whichprop="dens"
+ &end

test/CuO_30450/INPUT

+#
+#
+
+ &sassinp
+   prefix="cuo",
+   prt_cipci=.false., 
+   iprint=1
+ &end
+
+ &infomolcasinp
+   nirrep=1, 
+   ntot=12,
+   iIrTb(1,1) = 1, 
+   iChTb(1,1) = 1
+ &end
+
+
+ &orbinp
+   norb_gel  = 38, 
+   norb_occ  = 3, 
+   norb_ligo = 0, 
+   norb_act  = 4, 
+   norb_ligv = 5, 
+   norb_virt = 0, 
+   norb_del  = 68
+ &end
+
+ &vecinp
+  stot=1, 
+  sz=0, 
+  vec_irrep=1, 
+  nvec=2, 
+  nref0=19, 
+  nelact = 4
+ &end
+
+ &davidinp
+ debug_dav = .true.
+ SizeheffDavidson = 10,
+ tol_conv = 1.d-10,
+ &end
+
+ &propinp
+   nprop = 2,
+   whichprop="WF","dens"
+ &end

test/CuO_30450/cuo.TraInt

+../CuO_03450/cuo.TraInt
\ No newline at end of file

test/CuO_30450/cuo.TraOne

+../CuO_03450/cuo.TraOne
\ No newline at end of file

test/CuO_30450/cuo.ref0

+42u 43d 44u 45d
+42u 42d 43u 44d
+42u 43u 43d 44d
+42u 43d 44u 44d
+42u 42d 43u 45d
+42u 43u 43d 45d
+42u 43d 45u 45d
+42u 42d 45u 44d
+42u 45u 45d 44d
+42u 45d 44u 44d
+45u 45d 43u 44d
+45u 43u 43d 44d
+45u 43d 44u 44d
+42u 42d 43u 43d
+42u 42d 44u 44d
+42u 42d 45u 45d
+43u 43d 44u 44d
+43u 43d 45u 45d
+44u 44d 45u 45d
+
+