Adapted trexio file

devel/fci_complete/generate_fci.irp.f

@@ -51,11 +51,7 @@ subroutine generate_fci_space
     endif
     t = ior(u,u-1)
     t1 = t+1
-IRP_IF WITHOUT_TRAILZ
-    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
-IRP_ELSE
     t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
-IRP_ENDIF
     u = ior(t1,t2)
   enddo
 

devel/symmetry/NEED

@@ -1 +1 @@
-Bitmask Nuclei Determinants
+determinants

devel/symmetry/Symmetry.main.irp.f

@@ -8,7 +8,7 @@ program Symmetry
 
 do k=1,n_irrep
   print *,  sym_operation(k)
-  do i=1,mo_tot_num
+  do i=1,mo_num
     print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k))
   enddo
   print *,  ''

devel/symmetry/aos.irp.f

@@ -82,12 +82,12 @@ subroutine compute_sym_mo_values(sym_points, n_sym_points, result)
   END_DOC
   integer, intent(in)            :: n_sym_points
   double precision, intent(in)   :: sym_points(3,n_sym_points)
-  double precision, intent(out)  :: result(n_sym_points, mo_tot_num)
+  double precision, intent(out)  :: result(n_sym_points, mo_num)
 
   double precision, allocatable :: tmp(:,:)
   allocate(tmp(n_sym_points,ao_num))
   call compute_sym_ao_values(sym_points,n_sym_points,tmp)
-  call dgemm('N','N',n_sym_points,mo_tot_num,ao_num, &
+  call dgemm('N','N',n_sym_points,mo_num,ao_num, &
     1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), &
     0.d0, result,size(result,1))
   deallocate(tmp)
@@ -111,7 +111,7 @@ subroutine compute_sym_det_values(sym_points, n_sym_points, result)
 
   double precision, allocatable :: tmp(:,:)
 
-  allocate(tmp(n_sym_points,mo_tot_num))
+  allocate(tmp(n_sym_points,mo_num))
   call compute_sym_mo_values(sym_points, n_sym_points, tmp)
 
   result = 1.d0

devel/symmetry/find_sym.irp.f

@@ -320,7 +320,7 @@ END_PROVIDER
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
+BEGIN_PROVIDER [ integer, mo_sym, (mo_num) ]
   implicit none
   BEGIN_DOC
   ! Symmetry operations applied on MOs
@@ -331,10 +331,10 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
   integer                        :: iangle, n_sym_points
   double precision               :: angle
   integer                        :: iop, imo, ipoint, l, i
-  double precision               :: sym_operations_on_mos(mo_tot_num)
-  logical                        :: possible_irrep(n_irrep,mo_tot_num)
+  double precision               :: sym_operations_on_mos(mo_num)
+  logical                        :: possible_irrep(n_irrep,mo_num)
 
-  do imo=1,mo_tot_num
+  do imo=1,mo_num
     print *,  'MO ', imo
     do i=1,n_irrep
       if (possible_irrep(i,imo)) then

devel/symmetry/symmetry.irp.f

@@ -175,7 +175,7 @@ BEGIN_PROVIDER [ double precision, ao_symm, (ao_num,ao_num,n_irrep) ]
   enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, mo_symm, (mo_tot_num,mo_tot_num,n_irrep) ]
+BEGIN_PROVIDER [ double precision, mo_symm, (mo_num,mo_num,n_irrep) ]
   implicit none
   BEGIN_DOC
   ! <i|O|j> where O is a symmetry operation

stable/qmcchem/save_for_qmcchem.irp.f

@@ -42,7 +42,7 @@ program save_for_qmc
   write(iunit,*) e_ref
   close(iunit)
 
-  call export_trexio(.True.)
+  call export_trexio(.True., .True.)
 end
 
 ! ---