Merge pull request #182 from TApplencourt/master

Support new irp

plugins/CAS_SD_ZMQ/selection.irp.f

@@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
   
   if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
   get_phase_bi = res(iand(np,1_1))
-end subroutine
+end function
 
 
 

plugins/Full_CI_ZMQ/selection.irp.f

@@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
   
   if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
   get_phase_bi = res(iand(np,1_1))
-end subroutine
+end function
 
 
 

plugins/MRCC_Utils/amplitudes.irp.f

@@ -89,7 +89,8 @@ END_PROVIDER
  double precision               :: phase
  logical                        :: ok
  integer, external              :: searchDet
- 
+
+ PROVIDE psi_non_ref_sorted_idx psi_ref_coef 
 
  !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,&
      !$OMP   active_excitation_to_determinants_val, active_excitation_to_determinants_idx)&
@@ -126,6 +127,7 @@ END_PROVIDER
        wk += 1
        do s=1,N_states
         active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s)
+
        enddo
        active_excitation_to_determinants_idx(wk, ppp) = i
      else if(lref(i) < 0) then
@@ -158,7 +160,7 @@ END_PROVIDER
  double precision, allocatable  :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:)
  integer, allocatable           :: A_ind_mwen(:)
  double precision               :: sij
- PROVIDE psi_non_ref 
+ PROVIDE psi_non_ref active_excitation_to_determinants_val
 
  mrcc_AtA_ind(:) = 0
  mrcc_AtA_val(:,:) = 0.d0
@@ -166,7 +168,6 @@ END_PROVIDER
  mrcc_N_col(:) = 0
  AtA_size = 0
 
-
   !$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,&
       !$OMP   active_excitation_to_determinants_val, hh_nex)         &
       !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&

plugins/mrcepa0/dressing.irp.f

@@ -691,7 +691,7 @@ subroutine getHP(a,h,p,Nint)
   end do lh
   h = deg
   !isInCassd = .true.
-end function
+end subroutine
 
 
  BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
@@ -716,6 +716,9 @@ end function
   integer :: II, blok
   integer*8, save :: notf = 0
 
+
+  PROVIDE psi_ref_coef psi_non_ref_coef
+ 
   call wall_time(wall)
   allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
   
@@ -839,8 +842,7 @@ END_PROVIDER
     delta_sub_ij(:,:,:) = 0d0
     delta_sub_ii(:,:) = 0d0
     
-    provide mo_bielec_integrals_in_map
-    
+    provide mo_bielec_integrals_in_map N_det_non_ref psi_ref_coef psi_non_ref_coef 
     
     !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii)       &
     !$OMP private(i, J, k, degree, degree2, l, deg, ni)       &

scripts/compilation/qp_create_ninja.py

@@ -476,7 +476,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
     # ~#~#~#~#~#~ #
 
     l_creation = [join(path_module.abs, i)
-                  for i in ["irpf90.make", "irpf90_entities", "tags",
+                  for i in ["irpf90_entities", "tags",
                             "IRPF90_temp/build.ninja"]]
     str_creation = " ".join(l_creation)
 

src/Utils/sort.irp.f

@@ -156,7 +156,7 @@ BEGIN_TEMPLATE
     iorder(i) = i0
   enddo
   
- end subroutine heap_$Xsort$big
+ end subroutine heap_$Xsort_big
 
  subroutine $Xsort(x,iorder,isize)
   implicit none
@@ -248,7 +248,7 @@ BEGIN_TEMPLATE
     iorder(j+1_8) = i0
   enddo
   
- end subroutine insertion_$Xsort
+ end subroutine insertion_$Xsort_big
 
  subroutine $Xset_order_big(x,iorder,isize)
   implicit none