Merge pull request #75 from matthew-hennefarth/pdft-dip-example

PDFT Dipole Moment Examples

examples/prop/00-dipole_moment.py

@@ -1,29 +1,24 @@
 #!/usr/bin/env python
 
-'''
+"""
 Response-theory calculation of the permanent dipole moment
-'''
+"""
 
 from pyscf import gto, scf, mcpdft
-from pyscf.lib import logger
-
-logger.TIMER_LEVEL = logger.INFO
 
 # Energy calculation
-h2co_xyz = '''C  0.534004  0.000000  0.000000
+h2co_xyz = """C  0.534004  0.000000  0.000000
 O -0.676110  0.000000  0.000000
 H  1.102430  0.000000  0.920125
-H  1.102430  0.000000 -0.920125'''
-mol = gto.M (atom = h2co_xyz, basis = 'def2svp', symmetry = False,
-             verbose = logger.INFO, output = '00-dipole_moment.log')
-mf = scf.RHF (mol).run ()
-mc = mcpdft.CASSCF (mf, 'tPBE', 6, 6)
-mc.kernel ()
+H  1.102430  0.000000 -0.920125"""
+mol = gto.M(atom=h2co_xyz, basis="def2svp", symmetry=False)
+mf = scf.RHF(mol).run()
+mc = mcpdft.CASSCF(mf, "tPBE", 6, 6)
+mc.kernel()
 
 # Electric Dipole calculation
-dipole = mc.dip_moment(unit='Debye')
-print ("MC-PDFT electric dipole moment Debye")
-print (" {:8.5f} {:8.5f} {:8.5f}".format (*dipole))
-print ("Numerical MC-PDFT electric dipole moment from GAMESS [Debye]")
-print (" 2.09361 0.00000 0.00000 ")
-
+dipole = mc.dip_moment(unit="Debye")
+print("MC-PDFT electric dipole moment Debye")
+print(" {:8.5f} {:8.5f} {:8.5f}".format(*dipole))
+print("Numerical MC-PDFT electric dipole moment from GAMESS [Debye]")
+print(" 2.09361 0.00000 0.00000 ")

examples/prop/01-excited_state_dipole_moment.py

@@ -0,0 +1,46 @@
+#!/usr/bin/env python
+
+"""
+Response-theory calculation of the permanent dipole moment for excited states.
+For MC-PDFT, excited state dipole moments can be computed with either
+SA-MC-PDFT or CMS-PDFT currently.
+"""
+
+from pyscf import gto, scf, mcpdft
+
+mol = gto.M(
+    atom="""O 0 0 0
+          H 0 -0.757 0.587
+          H 0  0.757 0.587""",
+    basis="6-31G",
+)
+mf = scf.RHF(mol).run()
+mc = mcpdft.CASSCF(mf, "tPBE", 4, 4)
+
+mc_sa = mc.state_average(
+    [
+        1.0 / 4,
+    ]
+    * 4
+)
+mc_sa.run()
+
+for state in range(4):
+    d_state = mc_sa.dip_moment(unit="Debye", state=state)
+    print("Electric dipole moment of {} excited state".format(state))
+    print(" {:8.5f} {:8.5f} {:8.5f}\n".format(*d_state))
+
+
+mc_cms = mc.multi_state(
+    [
+        1.0 / 4,
+    ]
+    * 4,
+    method="cms",
+)
+mc_cms.run()
+
+for state in range(4):
+    d_state = mc_cms.dip_moment(unit="Debye", state=state)
+    print("Electric dipole moment of {} excited state".format(state))
+    print(" {:8.5f} {:8.5f} {:8.5f}\n".format(*d_state))

examples/prop/02-pdft_transition_dipole_moment.py

@@ -0,0 +1,35 @@
+#!/usr/bin/env python
+
+"""
+Response-theory calculation of the transition dipole moment.
+
+Can only be used with CMS-PDFT currently.
+"""
+
+from pyscf import gto, scf, mcpdft
+
+mol = gto.M(
+    atom="""O 0 0 0
+          H 0 -0.757 0.587
+          H 0  0.757 0.587""",
+    basis="6-31G",
+)
+mf = scf.RHF(mol).run()
+mc = mcpdft.CASSCF(mf, "tPBE", 4, 4)
+
+mc_cms = mc.multi_state(
+    [
+        1.0 / 4,
+    ]
+    * 4,
+    method="cms",
+)
+mc_cms.run()
+
+td_state = mc_cms.trans_moment(unit="Debye", state=(0, 2))
+print("Transition dipole moment of <{}|mu|{}> excited state".format(0, 2))
+print(" {:8.5f} {:8.5f} {:8.5f}\n".format(*td_state))
+
+# Note that the transition dipole moment is symmetric
+h_td_state = mc_cms.trans_moment(unit="Debye", state=(2, 0))
+print(max(abs(td_state - h_td_state)))

pyscf/mcpdft/mspdft.py

@@ -593,7 +593,7 @@ def trans_moment (self, unit='Debye', origin='Coord_Center', state=None):
         prop.__path__.append (myproppath)
         prop.__path__=list(set(prop.__path__))
         from pyscf.prop.trans_dip_moment.mspdft import TransitionDipole
-        if not isinstance(state, list) or len(state)!=2:
+        if not hasattr(state, '__len__') or len(state) !=2:
             raise RuntimeError ('Transition dipole requires two states')
         tran_dip_obj = TransitionDipole(self)
         mol_trans_dipole = tran_dip_obj.kernel (state=state, unit=unit, origin=origin)