mirror of
https://gitlab.com/scemama/eplf
synced 2024-11-12 17:13:56 +01:00
53 lines
1.2 KiB
Python
53 lines
1.2 KiB
Python
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#!/usr/bin/env python
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import common
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import sys,os,time
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from ezfio import ezfio
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from math import *
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# Check command line
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firstArg = sys.argv[1]
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if len(sys.argv) == 2:
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det_thr=0.001
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elif len(sys.argv) == 3:
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det_thr=float(sys.argv[2])
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else:
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print "usage: "+sys.argv[0]+" file.out det_threshold"
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sys.exit(2)
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def reduce_dets():
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ezfio.set_file(firstArg)
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os.system ("cp -r %s/determinants %s/determinants.bak"%(firstArg,firstArg))
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print "Initial number of determinants: ",ezfio.determinants_det_num
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coef = ezfio.determinants_det_coef
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norm = sum( map(lambda x: x*x,coef) )
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print "Norm of the initial wave function: ", sqrt(norm)
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dets_a, dets_b = ezfio.determinants_det_occ
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to_remove = []
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for i, c in enumerate(coef):
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if abs(c) < det_thr:
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to_remove.append(i)
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to_remove.sort()
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to_remove.reverse()
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for i in to_remove:
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coef.pop(i)
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dets_a.pop(i)
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dets_b.pop(i)
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print "New number of determinants: ", len(coef)
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norm = sum( map(lambda x: x*x,coef) )
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print "Norm of the new wave function: ", sqrt(norm)
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ezfio.determinants_det_num = len(coef)
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ezfio.determinants_det_coef = coef
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ezfio.determinants_det_occ = dets_a+dets_b
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def main():
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reduce_dets()
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if __name__ == '__main__':
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main()
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