TREXIO

devel/fci_complete/generate_fci.irp.f

@@ -36,7 +36,8 @@ subroutine generate_fci_space
   call configuration_to_dets_size(act_bitmask,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
   TOUCH n_det_alpha_unique
 
-  integer :: k,n,m, t, t1, t2
+  integer :: k,n,m
+  integer(bit_kind) :: t, t1, t2
   k=0
   n = elec_alpha_num
   m = norb - n

devel/mpn/generate_fci.irp.f

@@ -26,7 +26,8 @@ subroutine generate_fci_space
   call configuration_to_dets_size(o,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
   TOUCH n_det_alpha_unique
 
-  integer :: k,n,m, t, t1, t2
+  integer :: k,n,m
+  integer(bit_kind) :: t, t1, t2
   k=0
   n = elec_alpha_num
   m = mo_num - n

devel/trexio/import_trexio_integrals.irp.f

@@ -13,10 +13,10 @@ subroutine run
   integer(trexio_t)              :: f ! TREXIO file handle
   integer(trexio_exit_code)      :: rc
 
-  integer ::i,j,k,l,m
+  integer ::i,j,k,l
+  integer(8) :: m, n_integrals
   double precision :: integral
 
-  integer                          :: n_integrals
   integer(key_kind), allocatable   :: buffer_i(:)
   real(integral_kind), allocatable :: buffer_values(:)
 

devel/trexio/qp_import_trexio.py

@@ -67,15 +67,9 @@ def write_ezfio(trexio_filename, filename):
     except:
         trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
 
-    basis_type = trexio.read_basis_type(trexio_file)
-#    if basis_type.lower() != "gaussian":
-#        raise TypeError
-
     ezfio.set_file(filename)
     ezfio.set_trexio_trexio_file(trexio_filename)
 
-
-
     print("Nuclei\t\t...\t", end=' ')
 
     charge = trexio.read_nucleus_charge(trexio_file)
@@ -117,66 +111,69 @@ def write_ezfio(trexio_filename, filename):
 
     print("Basis\t\t...\t", end=' ')
 
-    ezfio.set_basis_basis("Read from TREXIO")
+    try:
+        basis_type = trexio.read_basis_type(trexio_file)
+       
+        if basis_type.lower() != "gaussian":
+            raise TypeError
 
-    shell_num = trexio.read_basis_shell_num(trexio_file)
+        shell_num   = trexio.read_basis_shell_num(trexio_file)
-    prim_num  = trexio.read_basis_prim_num(trexio_file)
+        prim_num    = trexio.read_basis_prim_num(trexio_file)
+        ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
+        nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
+        exponent    = trexio.read_basis_exponent(trexio_file)
+        coefficient = trexio.read_basis_coefficient(trexio_file)
+        shell_index = trexio.read_basis_shell_index(trexio_file)
+        ao_shell    = trexio.read_ao_shell(trexio_file)
 
-    ezfio.set_basis_shell_num(shell_num)
+        ezfio.set_basis_basis("Read from TREXIO")
-    ezfio.set_basis_prim_num(prim_num)
+        ezfio.set_basis_shell_num(shell_num)
+        ezfio.set_basis_prim_num(prim_num)
+        ezfio.set_basis_shell_ang_mom(ang_mom)
+        ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
+        ezfio.set_basis_prim_expo(exponent)
+        ezfio.set_basis_prim_coef(coefficient)
 
-    ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
+        nucl_shell_num = []
-    nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
+        prev = None
+        m = 0
+        for i in ao_shell:
+            if i != prev:
+               m += 1
+               if prev is None or nucl_index[i] != nucl_index[prev]:
+                    nucl_shell_num.append(m)
+                    m = 0
+            prev = i
+        assert (len(nucl_shell_num) == nucl_num)
 
-    ezfio.set_basis_shell_ang_mom(ang_mom)
+        shell_prim_num = []
-    ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
+        prev = shell_index[0]
+        count = 0
+        for i in shell_index:
+            if i != prev:
+               shell_prim_num.append(count)
+               count = 0
+            count += 1
+            prev = i
+        shell_prim_num.append(count)
 
-    exponent    = trexio.read_basis_exponent(trexio_file)
+        assert (len(shell_prim_num) == shell_num)
-    coefficient = trexio.read_basis_coefficient(trexio_file)
 
-    ezfio.set_basis_prim_expo(exponent)
+        ezfio.set_basis_shell_prim_num(shell_prim_num)
-    ezfio.set_basis_prim_coef(coefficient)
+        ezfio.set_basis_shell_index([x+1 for x in shell_index])
-
+        ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
-    shell_index = trexio.read_basis_shell_index(trexio_file)
-    ao_shell = trexio.read_ao_shell(trexio_file)
-
-    nucl_shell_num = []
-    prev = None
-    m = 0
-    for i in ao_shell:
-        if i != prev:
-           m += 1
-           if prev is None or nucl_index[i] != nucl_index[prev]:
-                nucl_shell_num.append(m)
-                m = 0
-        prev = i
-    assert (len(nucl_shell_num) == nucl_num)
-
-    shell_prim_num = []
-    prev = shell_index[0]
-    count = 0
-    for i in shell_index:
-        if i != prev:
-           shell_prim_num.append(count)
-           count = 0
-        count += 1
-        prev = i
-    shell_prim_num.append(count)
-
-    assert (len(shell_prim_num) == shell_num)
-
-    ezfio.set_basis_shell_prim_num(shell_prim_num)
-    ezfio.set_basis_shell_index([x+1 for x in shell_index])
-    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
 
 
-    shell_factor = trexio.read_basis_shell_factor(trexio_file)
+        shell_factor = trexio.read_basis_shell_factor(trexio_file)
-    prim_factor  = trexio.read_basis_prim_factor(trexio_file)
+        prim_factor  = trexio.read_basis_prim_factor(trexio_file)
 
-    print("OK")
+        print("OK")
+    except:
+        print("None")
 
     print("AOS\t\t...\t", end=' ')
 
+    ao_shell    = trexio.read_ao_shell(trexio_file)
     cartesian = trexio.read_ao_cartesian(trexio_file)
     if not cartesian:
         raise TypeError('Only cartesian TREXIO files can be converted')