Fixed small bugs

src/bitmask/core_inact_act_virt.irp.f

@@ -141,6 +141,10 @@ END_PROVIDER
  n_act_orb_tmp = 0
  n_virt_orb_tmp = 0
  n_del_orb_tmp = 0
+ core_bitmask = 0_bit_kind
+ inact_bitmask = 0_bit_kind
+ act_bitmask = 0_bit_kind
+ virt_bitmask = 0_bit_kind
  do i = 1, mo_num
   if(mo_class(i) == 'Core')then
    n_core_orb_tmp += 1

src/casscf/casscf.irp.f

@@ -3,8 +3,8 @@ program casscf
   BEGIN_DOC
 ! TODO : Put the documentation of the program here
   END_DOC
-!  no_vvvv_integrals = .True.
+  no_vvvv_integrals = .True.
-!  SOFT_TOUCH no_vvvv_integrals
+  SOFT_TOUCH no_vvvv_integrals
   call run
 end
 
@@ -13,15 +13,13 @@ subroutine run
   double precision               :: energy_old, energy
   logical                        :: converged
   integer                        :: iteration
-  PROVIDE mo_two_e_integrals_in_map
   converged = .False.
 
   energy = 0.d0
   mo_label = "MCSCF"
   iteration = 1
   do while (.not.converged)
-    call run_cipsi
+    call run_stochastic_cipsi
-
     energy_old = energy
     energy = eone+etwo+ecore
 
@@ -39,6 +37,7 @@ subroutine run
     iteration += 1
     FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
     SOFT_TOUCH mo_coef N_det
+
   enddo
 
 end

src/cipsi/pt2_stoch_routines.irp.f

@@ -135,7 +135,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     PROVIDE psi_occ_pattern_hii det_to_occ_pattern
   endif
 
-  if (N_det < max(4,N_states)) then
+  if (N_det <= max(4,N_states)) then
     pt2=0.d0
     variance=0.d0
     norm=0.d0
@@ -719,6 +719,15 @@ END_PROVIDER
 
   double precision :: rss
   double precision, external :: memory_of_double, memory_of_int
+  if (N_det_generators == 1) then
+    pt2_w = 1.d0
+    pt2_cw = 1.d0
+    pt2_W_T = 1.d0
+    pt2_u_0 = 1.d0
+    pt2_n_0 = 1
+    return
+  endif
+
   rss = memory_of_double(2*N_det_generators+1)
   call check_mem(rss,irp_here)
 
@@ -754,7 +763,7 @@ END_PROVIDER
     end if
     pt2_n_0(1) += 1
     if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
-      stop "teeth building failed"
+      print *, "teeth building failed"
     end if
   end do
   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

src/generators_cas/generators.irp.f

@@ -55,6 +55,7 @@ END_PROVIDER
       nongen(inongen) = i
     endif
   enddo
+  ASSERT (m == N_det_generators)
 
   psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
   psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)