Bug in to_ezfio.py

bin/to_ezfio.py

@@ -3,8 +3,8 @@
 import sys,os,time
 
 wd = os.path.dirname(__file__)
-sys.path += [ wd+"../EZFIO/Python" ]
+sys.path = [ "/home/scemama/resultsFile" ]+sys.path
-sys.path += [ "/home/scemama/resultsFile" ]
+sys.path = [ wd+"/../EZFIO/Python" ]+sys.path
 
 from resultsFile import *
 
@@ -111,10 +111,11 @@ def write_ezfioFile(res,filename):
   NumOrbSym = [ s[1] for s in res.symmetries ]
   mo_tot_num = sum(NumOrbSym)
   ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
-  if res.occ_num is not None:
-    ezfio.set_mo_basis_mo_occ(res.occ_num)
 
   MoTag = res.mo_types[-1]
+  if res.occ_num.keys != []:
+    ezfio.set_mo_basis_mo_occ(res.occ_num[MoTag])
+
   mo = res.mo_sets[MoTag]
   if len(mo) < mo_tot_num:
     newmo = orbital()
@@ -177,4 +178,8 @@ def write_ezfioFile(res,filename):
    ezfio.set_determinants_det_occ(dets_a+dets_b)
 
 
+ezfio.set_compute_eplf(True)
+for i in "density density_lapl elf_grad eplf_lapl density_grad elf_grad elf_lapl eplf_grad".split():
+  exec "ezfio.set_compute_%s(False)" % i
+
 write_ezfioFile(file,firstArg+".ezfio")