Update for TREXIOv2

devel/trexio/LIB

@@ -1,2 +1,2 @@
--L/home/scemama/TREX/trexio/_install/lib -ltrexio
+-ltrexio
 

devel/trexio/export_trexio.irp.f

@@ -26,6 +26,8 @@ program export_trexio
 ! Electrons
 ! ---------
 
+  print *, 'Electrons'
+
   rc = trexio_write_electron_up_num(f, elec_alpha_num)
   call check_success(rc)
 
@@ -36,6 +38,8 @@ program export_trexio
 ! Nuclei
 ! ------
 
+  print *, 'Nuclei'
+
   rc = trexio_write_nucleus_num(f, nucl_num)
   call check_success(rc)
 
@@ -52,6 +56,8 @@ program export_trexio
 ! Pseudo-potentials
 ! -----------------
 
+  print *, 'ECP'
+
   double precision, allocatable :: tmp_double(:,:)
   integer, allocatable          :: tmp_int(:,:)
 
@@ -90,39 +96,37 @@ program export_trexio
 ! Basis
 ! -----
 
+  print *, 'Basis'
+
+
   rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
   call check_success(rc)
 
-  rc = trexio_write_basis_num(f, shell_num)
-  call check_success(rc)
-
-  rc = trexio_write_basis_nucleus_shell_num(f, nucleus_shell_num)
-  call check_success(rc)
-
-  rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
-  call check_success(rc)
-
-  rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
-  call check_success(rc)
-
   rc = trexio_write_basis_prim_num(f, prim_num)
   call check_success(rc)
 
-  rc = trexio_write_basis_shell_prim_num(f, shell_prim_num)
-  call check_success(rc)
+   rc = trexio_write_basis_shell_num(f, shell_num)
+   call check_success(rc)
 
-  double precision, allocatable :: factor(:)
-  allocate(factor(shell_num))
-  if (ao_normalized) then
-    factor(1:shell_num) = shell_normalization_factor(1:shell_num)
-  else
-    factor(1:shell_num) = 1.d0
-  endif
-  rc = trexio_write_basis_shell_factor(f, factor)
-  call check_success(rc)
-  deallocate(factor)
+   rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
+   call check_success(rc)
 
-  rc = trexio_write_basis_shell_prim_index(f, shell_prim_index)
+   rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
+   call check_success(rc)
+
+   double precision, allocatable :: factor(:)
+   allocate(factor(shell_num))
+   if (ao_normalized) then
+     factor(1:shell_num) = shell_normalization_factor(1:shell_num)
+   else
+     factor(1:shell_num) = 1.d0
+   endif
+   rc = trexio_write_basis_shell_factor(f, factor)
+   call check_success(rc)
+
+   deallocate(factor)
+
+  rc = trexio_write_basis_shell_index(f, shell_index)
   call check_success(rc)
 
   rc = trexio_write_basis_exponent(f, prim_expo)
@@ -142,10 +146,11 @@ program export_trexio
   deallocate(factor)
 
 
-
 ! Atomic orbitals
 ! ---------------
 
+  print *, 'AOs'
+
   rc = trexio_write_ao_num(f, ao_num)
   call check_success(rc)
 
@@ -164,7 +169,6 @@ program export_trexio
   C_A(3) = 0.d0
 
   allocate(factor(ao_num))
-  print *, ao_first_of_shell
   if (ao_normalized) then
     do i=1,ao_num
       l = ao_first_of_shell(ao_shell(i))
@@ -180,6 +184,8 @@ program export_trexio
 ! One-e AO integrals
 ! ------------------
 
+  print *, 'AO integrals'
+
   rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
   call check_success(rc)
 
@@ -204,6 +210,8 @@ program export_trexio
 ! Molecular orbitals
 ! ------------------
 
+  print *, 'MOs'
+
 !  rc = trexio_write_mo_type(f, mo_label)
 !  call check_success(rc)
 
@@ -217,6 +225,8 @@ program export_trexio
 ! One-e MO integrals
 ! ------------------
 
+  print *, 'MO integrals'
+
   rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
   call check_success(rc)
 

stable/utilities/truncate_wf.irp.f

@@ -59,7 +59,7 @@ subroutine routine_s2
  do i=1,N_det
    print *,  i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
  enddo
- print*, 'Min weight of the occupation pattern ?'
+ print*, 'Min weight of the configuration?'
  read(5,*) wmin
 
  ndet_max = 0