Added Edmiston-Ruedenberg localization procedure

examples/tools/test_boys.py

@@ -9,7 +9,7 @@
 
 from pyscf import gto, scf
 from pyscf.tools import molden
-from pyscf.tools import boys
+from pyscf.tools import localizer
 from pyscf.lib import parameters as param
 import numpy as np
 
@@ -47,9 +47,9 @@
 
 # Localize the pi-type orbitals. Counting starts from 0! 12 orbitals as 6-31G is DZ.
 tolocalize = np.array([17, 20, 21, 22, 23, 30, 36, 41, 42, 47, 48, 49]) - 1
-localizer  = boys.boys( mol, mf.mo_coeff[:,tolocalize] )
-localizer.verbose = param.VERBOSE_DEBUG
-new_coeff  = localizer.optimize()
-localizer.dump_molden( filename_boys, new_coeff )
+loc  = localizer.localizer( mol, mf.mo_coeff[:,tolocalize], 'boys' )
+loc.verbose = param.VERBOSE_DEBUG
+new_coeff = loc.optimize()
+loc.dump_molden( filename_boys, new_coeff )
 print "Boys localized pi-orbitals saved in", filename_boys
 

examples/tools/test_edmiston.py

@@ -0,0 +1,55 @@
+#!/usr/bin/env python
+#
+# Author: Sebastian Wouters <[email protected]>
+#
+# Date: March 5, 2015
+#
+# Test file to illustrate the usage of Edmiston-Ruedenberg localization
+#
+
+from pyscf import gto, scf
+from pyscf.tools import molden
+from pyscf.tools import localizer
+from pyscf.lib import parameters as param
+import numpy as np
+
+mol = gto.Mole() # Benzene
+mol.atom = '''
+     H    0.000000000000     2.491406946734     0.000000000000
+     C    0.000000000000     1.398696930758     0.000000000000
+     H    0.000000000000    -2.491406946734     0.000000000000
+     C    0.000000000000    -1.398696930758     0.000000000000
+     H    2.157597486829     1.245660462400     0.000000000000
+     C    1.211265339156     0.699329968382     0.000000000000
+     H    2.157597486829    -1.245660462400     0.000000000000
+     C    1.211265339156    -0.699329968382     0.000000000000
+     H   -2.157597486829     1.245660462400     0.000000000000
+     C   -1.211265339156     0.699329968382     0.000000000000
+     H   -2.157597486829    -1.245660462400     0.000000000000
+     C   -1.211265339156    -0.699329968382     0.000000000000
+  '''
+mol.basis = '6-31g'
+mol.symmetry = 0
+mol.charge = 0
+mol.spin = 0
+mol.build()
+mf = scf.RHF( mol )
+mf.verbose = 0
+mf.scf()
+
+filename_mo       = 'benzene-631g-mo.molden'
+filename_edmiston = 'benzene-631g-edmiston.molden'
+
+with open( filename_mo, 'w' ) as thefile:
+    molden.header( mol, thefile )
+    molden.orbital_coeff( mol, thefile, mf.mo_coeff )
+print "Molecular orbitals saved in", filename_mo
+
+# Localize the pi-type orbitals. Counting starts from 0! 12 orbitals as 6-31G is DZ.
+tolocalize = np.array([17, 20, 21, 22, 23, 30, 36, 41, 42, 47, 48, 49]) - 1
+loc  = localizer.localizer( mol, mf.mo_coeff[:,tolocalize], 'edmiston' )
+loc.verbose = param.VERBOSE_DEBUG
+new_coeff = loc.optimize()
+loc.dump_molden( filename_edmiston, new_coeff )
+print "Edmiston-Ruedenberg localized pi-orbitals saved in", filename_edmiston
+