Allow no basis set

devel/trexio/import_trexio_integrals.irp.f

@@ -1,8 +1,22 @@
 program import_integrals_ao
-  call run
+  use trexio
+  implicit none
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+
+  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
+  if (f == 0_8) then
+    print *, 'Unable to open TREXIO file for reading'
+    print *, 'rc = ', rc
+    stop -1
+  endif
+
+  call run(f)
+  rc = trexio_close(f)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 end
 
-subroutine run
+subroutine run(f)
   use trexio
   use map_module
   implicit none
@@ -10,7 +24,7 @@ subroutine run
 ! Program to import integrals from TREXIO
   END_DOC
 
-  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_t), intent(in)  :: f ! TREXIO file handle
   integer(trexio_exit_code)      :: rc
 
   integer ::i,j,k,l
@@ -25,16 +39,6 @@ subroutine run
   double precision, allocatable :: V(:)
   integer         , allocatable :: Vi(:,:)
   double precision              :: s
-  PROVIDE ao_num
-
-  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
-  if (f == 0_8) then
-    print *, 'Unable to open TREXIO file for reading'
-    print *, 'rc = ', rc
-    stop -1
-  endif
-
-
 
   if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
     rc = trexio_read_nucleus_repulsion(f, s)

devel/trexio/qp_import_trexio.py

@@ -72,6 +72,8 @@ def write_ezfio(trexio_filename, filename):
 
     print("Nuclei\t\t...\t", end=' ')
 
+    charge = [0.]
+    if trexio.has_nucleus(trexio_file):
         charge = trexio.read_nucleus_charge(trexio_file)
         ezfio.set_nuclei_nucl_num(len(charge))
         ezfio.set_nuclei_nucl_charge(charge)
@@ -89,6 +91,12 @@ def write_ezfio(trexio_filename, filename):
         label = [p.sub("", x).capitalize() for x in label]
         ezfio.set_nuclei_nucl_label(label)
 
+    else:
+        ezfio.set_nuclei_nucl_num(1)
+        ezfio.set_nuclei_nucl_charge([0.])
+        ezfio.set_nuclei_nucl_coord([0.,0.,0.])
+        ezfio.set_nuclei_nucl_label(["X"])
+
     print("OK")
 
 
@@ -104,6 +112,9 @@ def write_ezfio(trexio_filename, filename):
     except:
         num_alpha = sum(charge) - num_beta
 
+    if num_alpha == 0:
+        print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
+        sys.exit(1)
     ezfio.set_electrons_elec_alpha_num(num_alpha)
     ezfio.set_electrons_elec_beta_num(num_beta)
 
@@ -111,10 +122,11 @@ def write_ezfio(trexio_filename, filename):
 
     print("Basis\t\t...\t", end=' ')
 
+    shell_num = 0
     try:
         basis_type = trexio.read_basis_type(trexio_file)
 
-        if basis_type.lower() != "gaussian":
+        if basis_type.lower() not in ["gaussian", "slater"]:
             raise TypeError
 
         shell_num   = trexio.read_basis_shell_num(trexio_file)
@@ -173,14 +185,19 @@ def write_ezfio(trexio_filename, filename):
 
     print("AOS\t\t...\t", end=' ')
 
-    ao_shell    = trexio.read_ao_shell(trexio_file)
+    try:
         cartesian = trexio.read_ao_cartesian(trexio_file)
+    except:
+        cartesian = True
+
     if not cartesian:
         raise TypeError('Only cartesian TREXIO files can be converted')
 
     ao_num = trexio.read_ao_num(trexio_file)
     ezfio.set_ao_basis_ao_num(ao_num)
 
+    if shell_num > 0:
+        ao_shell    = trexio.read_ao_shell(trexio_file)
         at = [ nucl_index[i]+1 for i in ao_shell ]
         ezfio.set_ao_basis_ao_nucl(at)