Fixed qp_import_trexio.py

etc/qp.rc

@@ -190,18 +190,21 @@ _qp_Complete()
             ;;
         esac;;
       set_file)
-        # Array to store directory names
-        dirs=""
+        # Caching the search results to reduce repeated find calls
+        if [[ -z "$QP_FILE_CACHE" || "$CACHE_DIR" != "$PWD" ]]; then
+          CACHE_DIR="$PWD"
+          QP_FILE_CACHE=$(find . -type f -name .version -exec dirname {} \; | sed 's/\/\.version$//')
+        fi
 
-        # Find directories containing "ezfio/.version" file recursively
-        for i in $(find . -name ezfio | sed 's/ezfio$/.version/')
-        do
-          dir_name=${i%/.version}  # Remove the ".version" suffix
-          dir_name=${dir_name#./}  # Remove the leading "./"
-          dirs+="$dir_name "
-        done
+        # Support for relative paths
+        prefix=$(dirname "${cur}")
+        if [[ "$prefix" != "." ]]; then
+          dirs=$(echo "$QP_FILE_CACHE" | grep "^$prefix")
+        else
+          dirs="$QP_FILE_CACHE"
+        fi
 
-        COMPREPLY=( $(compgen -W "$dirs" -- ${cur} ) )
+        COMPREPLY=( $(compgen -W "$dirs" -- "$cur") )
         return 0
         ;;
       plugins)

scripts/qp_import_trexio.py

@@ -3,11 +3,11 @@
 convert TREXIO file to EZFIO
 
 Usage:
-    qp_import_trexio [-o EZFIO_DIR] FILE
+    qp_import_trexio [-o EZFIO_DIR] [-p] FILE
 
 Options:
-    -o --output=EZFIO_DIR    Produced directory
-                             by default is FILE.ezfio
+    -o --output=EZFIO_DIR              Produced directory
+                                       by default is FILE.ezfio
 
 """
 
@@ -195,7 +195,7 @@ def write_ezfio(trexio_filename, filename):
             prim_factor  = trexio.read_basis_prim_factor(trexio_file)
             for i,p in enumerate(prim_factor):
                 coefficient[i] *= prim_factor[i]
-            ezfio.set_ao_basis_primitives_normalized(False)
+            ezfio.set_ao_basis_primitives_normalized(True)
             ezfio.set_basis_prim_coef(coefficient)
 
         elif basis_type.lower() == "numerical":

src/trexio/export_trexio_routines.irp.f

@@ -272,9 +272,9 @@ subroutine export_trexio(update,full_path)
 
      allocate(factor(shell_num))
 !     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
-       factor(1:shell_num) = 1.d0
+!       factor(1:shell_num) = 1.d0
 !     endif
      rc = trexio_write_basis_shell_factor(f(1), factor)
      call trexio_assert(rc, TREXIO_SUCCESS)
@@ -291,11 +291,11 @@ subroutine export_trexio(update,full_path)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
     allocate(factor(prim_num))
-    if (primitives_normalized) then
+!    if (primitives_normalized) then
       factor(1:prim_num) = prim_normalization_factor(1:prim_num)
-    else
-      factor(1:prim_num) = 1.d0
-    endif
+!    else
+!      factor(1:prim_num) = 1.d0
+!    endif
     rc = trexio_write_basis_prim_factor(f(1), factor)
     call trexio_assert(rc, TREXIO_SUCCESS)
     deallocate(factor)