In [17]:

    

import numpy as np
import quantumpropagator as qp
import glob
import os


    

In [3]:

    

fn = '/home/alessio/a-DETERMINANTS/expected_values_S2/NEWOUTPUTRUNS/zNorbornadiene_N000-500_P015-692_P099-162/zNorbornadiene_N000-500_P015-692_P099-162.rasscf.TDM.h5'
a = qp.readWholeH5toDict(fn)
tdm = a['TDM']
t = tdm.reshape((64,31,31))
t.shape


    

    
Out[3]:





(64, 31, 31)

In [11]:

    

for i in range(64):
    a = np.sum(np.abs(t[i][0:22,0:22]))
    b = np.sum(np.abs(t[i][0:22,22:31]))
    c = np.sum(np.abs(t[i][22:31,22:31]))
    ii = i//8
    jj = i%8
    if ii in [2,3] and jj in [2,3] and ii<=jj:
        print('{} - {} -> {:13.8f} {:13.8f} {:13.8f}'.format(ii, jj, a, b, c))


    

    




2 - 2 ->   43.20327218    0.00000000    5.79687182
2 - 3 ->    0.27791846    0.02718194    1.14697861
3 - 3 ->   43.29315835    0.00000000    5.70757845

In [20]:

    

folders = sorted(glob.glob('/home/alessio/a-DETERMINANTS/expected_values_S2/NEWOUTPUTRUNS/*/*.TDM.h5'))


    

In [21]:

    

for fol in folders:
    for i in range(64):
        dic = qp.readWholeH5toDict(fol)
        tdm = dic['TDM']
        t = tdm.reshape((64,31,31))
        a = np.sum(np.abs(t[i][0:22,0:22]))
        b = np.sum(np.abs(t[i][0:22,22:31]))
        c = np.sum(np.abs(t[i][22:31,22:31]))
        ii = i//8
        jj = i%8
        if ii in [2,3] and jj in [2,3] and ii<jj:
            print('{} - {} - {} -> {:13.8f} {:13.8f} {:13.8f}'.format(os.path.basename(fol), ii, jj, a, b, c))


    

    




zNorbornadiene_N000-500_P015-077_P108-994.rasscf.TDM.h5 - 2 - 3 ->    0.76593703    0.07928920    1.62053083
zNorbornadiene_N000-500_P015-077_P109-888.rasscf.TDM.h5 - 2 - 3 ->    0.79963280    0.07373227    1.44250854
zNorbornadiene_N000-500_P015-077_P110-335.rasscf.TDM.h5 - 2 - 3 ->    0.75899618    0.06659471    1.25994361
zNorbornadiene_N000-500_P015-077_P110-782.rasscf.TDM.h5 - 2 - 3 ->    0.68162806    0.05733566    1.04049216
zNorbornadiene_N000-500_P015-385_P111-229.rasscf.TDM.h5 - 2 - 3 ->    0.01068539    0.00000000    0.78392503
zNorbornadiene_N000-500_P015-692_P098-715.rasscf.TDM.h5 - 2 - 3 ->    0.09046909    0.00000000    2.18752335
zNorbornadiene_N000-500_P015-692_P099-162.rasscf.TDM.h5 - 2 - 3 ->    0.27791846    0.02718194    1.14697861
zNorbornadiene_N000-500_P015-692_P100-056.rasscf.TDM.h5 - 2 - 3 ->    0.04930653    0.00000000    1.91775700
zNorbornadiene_N000-500_P015-692_P112-123.rasscf.TDM.h5 - 2 - 3 ->    0.00974995    0.00000000    0.21640324
zNorbornadiene_N000-500_P016-000_P100-503.rasscf.TDM.h5 - 2 - 3 ->    0.01403970    0.00000000    1.57222718
zNorbornadiene_N000-500_P016-000_P101-397.rasscf.TDM.h5 - 2 - 3 ->    0.02861367    0.00441570    0.27352842
zNorbornadiene_N000-500_P016-000_P112-570.rasscf.TDM.h5 - 2 - 3 ->    0.00943659    0.00313979    0.03229323
zNorbornadiene_N000-500_P016-308_P112-570.rasscf.TDM.h5 - 2 - 3 ->    0.00033932    0.00000000    0.20056340
zNorbornadiene_N001-000_P015-385_P096-927.rasscf.TDM.h5 - 2 - 3 ->    0.13908000    0.00000000    1.37125541
zNorbornadiene_N001-000_P015-385_P097-374.rasscf.TDM.h5 - 2 - 3 ->    0.29411566    0.10813239    1.11836008
zNorbornadiene_N001-000_P015-385_P097-821.rasscf.TDM.h5 - 2 - 3 ->    0.15208864    0.00000000    1.43308721
zNorbornadiene_N001-000_P015-385_P098-268.rasscf.TDM.h5 - 2 - 3 ->    0.35750774    0.10993785    1.28373354
zNorbornadiene_N001-000_P015-385_P101-397.rasscf.TDM.h5 - 2 - 3 ->    0.20829522    0.00000000    2.32016351
zNorbornadiene_N001-000_P015-692_P100-056.rasscf.TDM.h5 - 2 - 3 ->    0.15850649    0.00000000    2.53475564
zNorbornadiene_N001-000_P015-692_P100-503.rasscf.TDM.h5 - 2 - 3 ->    0.14182887    0.00000000    2.45938342
zNorbornadiene_N001-000_P015-692_P100-950.rasscf.TDM.h5 - 2 - 3 ->    0.12644123    0.00000000    2.37790939
zNorbornadiene_N001-000_P016-000_P099-609.rasscf.TDM.h5 - 2 - 3 ->    0.06535510    0.00000000    2.05635794
zNorbornadiene_N001-500_P015-385_P095-587.rasscf.TDM.h5 - 2 - 3 ->    0.00001912    0.00000000    1.06539049
zNorbornadiene_N001-500_P015-385_P096-034.rasscf.TDM.h5 - 2 - 3 ->    0.00002014    0.00000000    1.08493988
zNorbornadiene_N001-500_P015-385_P096-480.rasscf.TDM.h5 - 2 - 3 ->    0.02189382    0.00032473    0.05103383
zNorbornadiene_N001-500_P015-692_P094-693.rasscf.TDM.h5 - 2 - 3 ->    0.00710249    0.00030118    0.03515237
zNorbornadiene_N001-500_P015-692_P095-140.rasscf.TDM.h5 - 2 - 3 ->    0.00003273    0.00000000    1.10474696
zNorbornadiene_N001-500_P015-692_P096-927.rasscf.TDM.h5 - 2 - 3 ->    0.18862705    0.00000000    1.84761620
zNorbornadiene_N001-500_P016-000_P094-246.rasscf.TDM.h5 - 2 - 3 ->    0.34600232    0.10433621    1.40215492
zNorbornadiene_N001-500_P016-000_P094-693.rasscf.TDM.h5 - 2 - 3 ->    0.38047523    0.10320277    1.48991705
zNorbornadiene_N001-500_P016-000_P097-374.rasscf.TDM.h5 - 2 - 3 ->    0.59546695    0.08732074    1.97493714
zNorbornadiene_N001-500_P016-000_P097-821.rasscf.TDM.h5 - 2 - 3 ->    0.61313291    0.08207132    1.98783026
zNorbornadiene_N001-500_P016-000_P098-268.rasscf.TDM.h5 - 2 - 3 ->    0.62002856    0.07623169    1.96676149
zNorbornadiene_N001-500_P016-000_P098-715.rasscf.TDM.h5 - 2 - 3 ->    0.61609143    0.07005480    1.91334069
zNorbornadiene_N001-500_P016-000_P099-162.rasscf.TDM.h5 - 2 - 3 ->    0.18319954    0.00000000    2.66395897
zNorbornadiene_N002-000_P015-692_P094-246.rasscf.TDM.h5 - 2 - 3 ->    0.00001122    0.00000000    1.12112109
zNorbornadiene_N002-000_P015-692_P094-693.rasscf.TDM.h5 - 2 - 3 ->    0.02599705    0.00041311    0.05684538
zNorbornadiene_N002-000_P015-692_P095-140.rasscf.TDM.h5 - 2 - 3 ->    0.02645196    0.00041610    0.05699356
zNorbornadiene_N002-000_P015-692_P095-587.rasscf.TDM.h5 - 2 - 3 ->    0.00000883    0.00000000    1.14709397
zNorbornadiene_N002-000_P015-692_P096-034.rasscf.TDM.h5 - 2 - 3 ->    0.00007931    0.00000000    1.40392409
zNorbornadiene_N002-000_P015-692_P096-480.rasscf.TDM.h5 - 2 - 3 ->    0.04100070    0.00043238    0.07106148
zNorbornadiene_N002-000_P016-000_P093-799.rasscf.TDM.h5 - 2 - 3 ->    0.01888513    0.00038645    0.04882873
zNorbornadiene_N002-000_P016-000_P094-246.rasscf.TDM.h5 - 2 - 3 ->    0.00001964    0.00000000    1.11614645
zNorbornadiene_N002-000_P016-308_P093-799.rasscf.TDM.h5 - 2 - 3 ->    0.00013219    0.00000000    1.13604882
zNorbornadiene_N002-000_P016-308_P094-246.rasscf.TDM.h5 - 2 - 3 ->    0.18055867    0.00000000    2.08318180
zNorbornadiene_P000-000_P015-077_P108-547.rasscf.TDM.h5 - 2 - 3 ->    0.00000001    0.00000000    1.43843171
zNorbornadiene_P000-000_P015-385_P106-313.rasscf.TDM.h5 - 2 - 3 ->    0.00400969    0.00009212    0.20652411
zNorbornadiene_P000-000_P015-385_P107-207.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.40612544
zNorbornadiene_P000-000_P015-385_P107-654.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.39544292
zNorbornadiene_P000-000_P015-692_P104-972.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.40727878
zNorbornadiene_P000-000_P015-692_P105-419.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.39717019
zNorbornadiene_P000-000_P016-000_P101-844.rasscf.TDM.h5 - 2 - 3 ->    0.00287506    0.00007331    0.16010862
zNorbornadiene_P000-000_P016-000_P102-737.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.41809505
zNorbornadiene_P000-000_P016-000_P103-184.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.40801856
zNorbornadiene_P000-000_P016-000_P104-078.rasscf.TDM.h5 - 2 - 3 ->    0.00000000    0.00000000    1.38891094

In [ ]: