Fix normalization factor in trexio

src/trexio/EZFIO.cfg

@@ -10,11 +10,17 @@ doc: Name of the exported TREXIO file
 interface: ezfio, ocaml, provider
 default: None
 
-[export_rdm]
+[export_basis]
 type: logical
-doc: If True, export two-body reduced density matrix
+doc: If True, export basis set and AOs
 interface: ezfio, ocaml, provider
-default: False
+default: True
+
+[export_mos]
+type: logical
+doc: If True, export basis set and AOs
+interface: ezfio, ocaml, provider
+default: True
 
 [export_ao_one_e_ints]
 type: logical
@@ -22,12 +28,6 @@ doc: If True, export one-electron integrals in AO basis
 interface: ezfio, ocaml, provider
 default: False
 
-[export_mo_one_e_ints]
-type: logical
-doc: If True, export one-electron integrals in MO basis
-interface: ezfio, ocaml, provider
-default: False
-
 [export_ao_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in AO basis
@@ -40,6 +40,12 @@ doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
 interface: ezfio, ocaml, provider
 default: False
 
+[export_mo_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+
 [export_mo_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in MO basis
@@ -52,3 +58,9 @@ doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
 interface: ezfio, ocaml, provider
 default: False
 
+[export_rdm]
+type: logical
+doc: If True, export two-body reduced density matrix
+interface: ezfio, ocaml, provider
+default: False
+

src/trexio/export_trexio.irp.f

@@ -2,6 +2,6 @@ program export_trexio_prog
   implicit none
   read_wf = .True.
   SOFT_TOUCH read_wf
-  call export_trexio
+  call export_trexio(.False.)
 end
 

src/trexio/export_trexio_routines.irp.f

@@ -1,15 +1,17 @@
-subroutine export_trexio
+subroutine export_trexio(update)
   use trexio
   implicit none
   BEGIN_DOC
   !     Exports the wave function in TREXIO format
   END_DOC
 
+  logical, intent(in)            :: update
   integer(trexio_t)              :: f(N_states) ! TREXIO file handle
   integer(trexio_exit_code)      :: rc
   integer                        :: k
   double precision, allocatable  :: factor(:)
   character*(256)  :: filenames(N_states)
+  character :: rw
 
   filenames(1) = trexio_filename
   do k=2,N_states
@@ -18,15 +20,26 @@ subroutine export_trexio
 
   do k=1,N_states
     print *, 'TREXIO file : ', trim(filenames(k))
+    if (update) then
+      call system('test -f '//trim(filenames(k))//' && cp -r '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
+    else
       call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
+    endif
   enddo
   print *, ''
 
+  if (update) then
+     rw = 'u'
+  else
+     rw = 'w'
+  endif
+
+
   do k=1,N_states
     if (backend == 0) then
-      f(k) = trexio_open(filenames(k), 'u', TREXIO_HDF5, rc)
+      f(k) = trexio_open(filenames(k), rw, TREXIO_HDF5, rc)
     else if (backend == 1) then
-      f(k) = trexio_open(filenames(k), 'u', TREXIO_TEXT, rc)
+      f(k) = trexio_open(filenames(k), rw, TREXIO_TEXT, rc)
     endif
     if (f(k) == 0_8) then
       print *, 'Unable to open TREXIO file for writing'
@@ -171,12 +184,13 @@ subroutine export_trexio
   endif
 
 
+  if (export_basis) then
+
 ! Basis
 ! -----
 
     print *, 'Basis'
 
-
     rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian'))
     call trexio_assert(rc, TREXIO_SUCCESS)
 
@@ -193,11 +207,11 @@ subroutine export_trexio
      call trexio_assert(rc, TREXIO_SUCCESS)
 
      allocate(factor(shell_num))
-   if (ao_normalized) then
+!     if (ao_normalized) then
-     factor(1:shell_num) = shell_normalization_factor(1:shell_num)
+!       factor(1:shell_num) = shell_normalization_factor(1:shell_num)
-   else
+!     else
        factor(1:shell_num) = 1.d0
-   endif
+!     endif
      rc = trexio_write_basis_shell_factor(f(1), factor)
      call trexio_assert(rc, TREXIO_SUCCESS)
 
@@ -258,6 +272,8 @@ subroutine export_trexio
     call trexio_assert(rc, TREXIO_SUCCESS)
     deallocate(factor)
 
+  endif
+
 ! One-e AO integrals
 ! ------------------
 
@@ -375,6 +391,7 @@ subroutine export_trexio
 ! Molecular orbitals
 ! ------------------
 
+  if (export_mos) then
     print *, 'MOs'
 
     rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
@@ -396,6 +413,7 @@ subroutine export_trexio
 
     rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
     call trexio_assert(rc, TREXIO_SUCCESS)
+  endif
 
 ! One-e MO integrals
 ! ------------------