Multi-state modification for qmcpack

plugins/QMC/README.rst

@@ -2,6 +2,14 @@
 QmcChem Module
 ==============
 
+For multi-state calculations, to extract state 2 use:
+
+``
+QP_STATE=2 qp_run save_for_qmcpack x.ezfio
+``
+(state 1 is the ground state).
+
+
 Documentation
 =============
 

plugins/QMC/qp_convert_qmcpack_to_ezfio.py

@@ -345,7 +345,10 @@ print "mo_num", mo_num
 print "det_num", n_det
 print ""
 
-state = 0
+if "QP_STATE" in os.environ:
+  state = int(os.environ["QP_STATE"])-1
+else:
+  state = 0
 psi_coef = psi_coef[state]
 
 encode = 8*bit_kind