added qp_set_frozen_large_core

bin/qp_set_frozen_large_core

@@ -0,0 +1,79 @@
+#!/usr/bin/env python2
+
+
+"""
+Automatically finds n, the number of core electrons. Calls qp_set_mo_class
+setting all MOs as Active, except the n/2 first ones which are set as Core.
+If pseudo-potentials are used, all the MOs are set as Active.
+
+
+
+Usage:
+      qp_set_frozen_core [-q|--query] EZFIO_DIR
+
+Options:
+    -q --query   Prints in the standard output the number of frozen MOs
+
+"""
+
+import os
+import sys
+import os.path
+
+try:
+    import qp_path
+except ImportError:
+    print "source .quantum_package.rc"
+    raise
+
+from docopt import docopt
+from ezfio import ezfio
+
+
+def main(arguments):
+    """Main function"""
+
+    filename = arguments["EZFIO_DIR"]
+    ezfio.set_filename(filename)
+
+    n_frozen = 0
+    try:
+        do_pseudo = ezfio.pseudo_do_pseudo
+    except:
+        do_pseudo = False
+
+    if not do_pseudo:
+        for charge in ezfio.nuclei_nucl_charge:
+            if charge <= 2:
+                pass 
+            elif charge <= 10:
+                n_frozen += 1
+            elif charge <= 18:
+                n_frozen += 5
+            elif charge <= 36:
+                n_frozen += 9
+            elif charge <= 54:
+                n_frozen += 18
+            elif charge <= 86:
+                n_frozen += 27
+            elif charge <= 118:
+                n_frozen += 43
+
+    mo_num = ezfio.mo_basis_mo_num
+
+    if arguments["--query"]:
+        print n_frozen
+        sys.exit(0)
+
+    if n_frozen == 0:
+        os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
+                  (mo_num, sys.argv[1]))
+    else:
+        os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
+                  (n_frozen, n_frozen+1, mo_num, sys.argv[1]))
+
+
+
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+    main(ARGUMENTS)