Reduce number of dets

scripts/reduce_ndets.py

@@ -0,0 +1,52 @@
+#!/usr/bin/env python
+
+import common
+import sys,os,time
+from ezfio import ezfio
+from math import *
+
+# Check command line
+
+firstArg = sys.argv[1]
+
+if len(sys.argv) == 2:
+   det_thr=0.001
+elif len(sys.argv) == 3:
+   det_thr=float(sys.argv[2])
+else:
+   print "usage: "+sys.argv[0]+" file.out det_threshold"
+   sys.exit(2)
+
+def reduce_dets():
+  ezfio.set_file(firstArg)
+  os.system ("cp -r %s/determinants %s/determinants.bak"%(firstArg,firstArg))
+  print "Initial number of determinants: ",ezfio.determinants_det_num 
+  coef = ezfio.determinants_det_coef 
+  norm = sum( map(lambda x: x*x,coef) )
+  print "Norm of the initial wave function: ", sqrt(norm)
+  dets_a, dets_b = ezfio.determinants_det_occ
+
+  to_remove = []
+  for i, c in enumerate(coef):
+    if abs(c) < det_thr:
+      to_remove.append(i)
+
+  to_remove.sort()
+  to_remove.reverse()
+  for i in to_remove:
+    coef.pop(i)
+    dets_a.pop(i)
+    dets_b.pop(i)
+  print "New number of determinants: ", len(coef)
+  norm = sum( map(lambda x: x*x,coef) )
+  print "Norm of the new wave function: ", sqrt(norm)
+  ezfio.determinants_det_num = len(coef)
+  ezfio.determinants_det_coef = coef
+  ezfio.determinants_det_occ = dets_a+dets_b
+
+def main():
+  reduce_dets()
+
+if __name__ == '__main__':
+  main()
+