Paper used to visualize Dipole in 3d.

In [1]:

    

import os
import quantumpropagator as qp


    

In [4]:

    

folder_output = '/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES'
name_data_file = '/home/alessio/NAC_smoothing/LESSMASS/2019-May-smoothNacONLY.pickle'

data = qp.pickleLoad(name_data_file)
print('Pickle loaded')

data.keys()


    

    




Pickle loaded






    
Out[4]:





dict_keys(['dipCUBE', 'kinCube', 'smoCube', 'thes', 'potCube', 'gams', 'phis', 'geoCUBE'])

In [6]:

    

saveFile = True
what_to_save = data['dipCUBE']

a=0
nstates=8

for state1 in [0,2,3]:
    for cart in range(3):
        dictio = {}
        cartL = ['X','Y','Z']
        print('Dipo ({}) along {} -> {:04}'.format(state1,cartL[cart],a))
        a+=1

        if saveFile:
            filename = os.path.join(folder_output,'Dipole{:04}.h5'.format(a))
            dictio['DIPO'] = what_to_save[:,:,:,cart,state1,:]
            print(filename, dictio['DIPO'].shape)
            dictio['state1'] = state1
            dictio['state2'] = "all"
            dictio['cart'] = cart
            qp.writeH5fileDict(filename, dictio)

for state1 in [0,2,3]:
    for state2 in range(nstates):
        for cart in range(3):
            dictio = {} 
            cartL = ['X','Y','Z']
            print('Dipo ({},{}) along {} -> {:04}'.format(state1,state2,cartL[cart],a))
            a+=1
            if saveFile:
                filename = os.path.join(folder_output,'Dipole{:04}.h5'.format(a))
                new_vector = np.zeros((55, 56, 160, 8))
                new_vector[:,:,:,state2] = what_to_save[:,:,:,cart,state1,state2]
                dictio['DIPO'] = new_vector
                print(filename, dictio['DIPO'].shape)
                dictio['state1'] = state1
                dictio['state2'] = state2
                dictio['cart'] = cart
                qp.writeH5fileDict(filename, dictio)


    

    




Dipo (0) along X -> 0000
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0001.h5 (55, 56, 160, 8)
Dipo (0) along Y -> 0001
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0002.h5 (55, 56, 160, 8)
Dipo (0) along Z -> 0002
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0003.h5 (55, 56, 160, 8)
Dipo (2) along X -> 0003
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0004.h5 (55, 56, 160, 8)
Dipo (2) along Y -> 0004
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0005.h5 (55, 56, 160, 8)
Dipo (2) along Z -> 0005
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0006.h5 (55, 56, 160, 8)
Dipo (3) along X -> 0006
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0007.h5 (55, 56, 160, 8)
Dipo (3) along Y -> 0007
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0008.h5 (55, 56, 160, 8)
Dipo (3) along Z -> 0008
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0009.h5 (55, 56, 160, 8)
Dipo (0,0) along X -> 0009
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0010.h5 (55, 56, 160, 8)
Dipo (0,0) along Y -> 0010
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0011.h5 (55, 56, 160, 8)
Dipo (0,0) along Z -> 0011
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0012.h5 (55, 56, 160, 8)
Dipo (0,1) along X -> 0012
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0013.h5 (55, 56, 160, 8)
Dipo (0,1) along Y -> 0013
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0014.h5 (55, 56, 160, 8)
Dipo (0,1) along Z -> 0014
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0015.h5 (55, 56, 160, 8)
Dipo (0,2) along X -> 0015
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0016.h5 (55, 56, 160, 8)
Dipo (0,2) along Y -> 0016
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0017.h5 (55, 56, 160, 8)
Dipo (0,2) along Z -> 0017
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0018.h5 (55, 56, 160, 8)
Dipo (0,3) along X -> 0018
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0019.h5 (55, 56, 160, 8)
Dipo (0,3) along Y -> 0019
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0020.h5 (55, 56, 160, 8)
Dipo (0,3) along Z -> 0020
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0021.h5 (55, 56, 160, 8)
Dipo (0,4) along X -> 0021
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0022.h5 (55, 56, 160, 8)
Dipo (0,4) along Y -> 0022
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0023.h5 (55, 56, 160, 8)
Dipo (0,4) along Z -> 0023
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0024.h5 (55, 56, 160, 8)
Dipo (0,5) along X -> 0024
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0025.h5 (55, 56, 160, 8)
Dipo (0,5) along Y -> 0025
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0026.h5 (55, 56, 160, 8)
Dipo (0,5) along Z -> 0026
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0027.h5 (55, 56, 160, 8)
Dipo (0,6) along X -> 0027
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0028.h5 (55, 56, 160, 8)
Dipo (0,6) along Y -> 0028
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0029.h5 (55, 56, 160, 8)
Dipo (0,6) along Z -> 0029
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0030.h5 (55, 56, 160, 8)
Dipo (0,7) along X -> 0030
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0031.h5 (55, 56, 160, 8)
Dipo (0,7) along Y -> 0031
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0032.h5 (55, 56, 160, 8)
Dipo (0,7) along Z -> 0032
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0033.h5 (55, 56, 160, 8)
Dipo (2,0) along X -> 0033
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0034.h5 (55, 56, 160, 8)
Dipo (2,0) along Y -> 0034
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0035.h5 (55, 56, 160, 8)
Dipo (2,0) along Z -> 0035
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0036.h5 (55, 56, 160, 8)
Dipo (2,1) along X -> 0036
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0037.h5 (55, 56, 160, 8)
Dipo (2,1) along Y -> 0037
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0038.h5 (55, 56, 160, 8)
Dipo (2,1) along Z -> 0038
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0039.h5 (55, 56, 160, 8)
Dipo (2,2) along X -> 0039
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0040.h5 (55, 56, 160, 8)
Dipo (2,2) along Y -> 0040
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0041.h5 (55, 56, 160, 8)
Dipo (2,2) along Z -> 0041
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0042.h5 (55, 56, 160, 8)
Dipo (2,3) along X -> 0042
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0043.h5 (55, 56, 160, 8)
Dipo (2,3) along Y -> 0043
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0044.h5 (55, 56, 160, 8)
Dipo (2,3) along Z -> 0044
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0045.h5 (55, 56, 160, 8)
Dipo (2,4) along X -> 0045
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0046.h5 (55, 56, 160, 8)
Dipo (2,4) along Y -> 0046
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0047.h5 (55, 56, 160, 8)
Dipo (2,4) along Z -> 0047
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0048.h5 (55, 56, 160, 8)
Dipo (2,5) along X -> 0048
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0049.h5 (55, 56, 160, 8)
Dipo (2,5) along Y -> 0049
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0050.h5 (55, 56, 160, 8)
Dipo (2,5) along Z -> 0050
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0051.h5 (55, 56, 160, 8)
Dipo (2,6) along X -> 0051
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0052.h5 (55, 56, 160, 8)
Dipo (2,6) along Y -> 0052
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0053.h5 (55, 56, 160, 8)
Dipo (2,6) along Z -> 0053
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0054.h5 (55, 56, 160, 8)
Dipo (2,7) along X -> 0054
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0055.h5 (55, 56, 160, 8)
Dipo (2,7) along Y -> 0055
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0056.h5 (55, 56, 160, 8)
Dipo (2,7) along Z -> 0056
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0057.h5 (55, 56, 160, 8)
Dipo (3,0) along X -> 0057
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0058.h5 (55, 56, 160, 8)
Dipo (3,0) along Y -> 0058
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0059.h5 (55, 56, 160, 8)
Dipo (3,0) along Z -> 0059
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0060.h5 (55, 56, 160, 8)
Dipo (3,1) along X -> 0060
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0061.h5 (55, 56, 160, 8)
Dipo (3,1) along Y -> 0061
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0062.h5 (55, 56, 160, 8)
Dipo (3,1) along Z -> 0062
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0063.h5 (55, 56, 160, 8)
Dipo (3,2) along X -> 0063
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0064.h5 (55, 56, 160, 8)
Dipo (3,2) along Y -> 0064
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0065.h5 (55, 56, 160, 8)
Dipo (3,2) along Z -> 0065
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0066.h5 (55, 56, 160, 8)
Dipo (3,3) along X -> 0066
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0067.h5 (55, 56, 160, 8)
Dipo (3,3) along Y -> 0067
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0068.h5 (55, 56, 160, 8)
Dipo (3,3) along Z -> 0068
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0069.h5 (55, 56, 160, 8)
Dipo (3,4) along X -> 0069
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0070.h5 (55, 56, 160, 8)
Dipo (3,4) along Y -> 0070
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0071.h5 (55, 56, 160, 8)
Dipo (3,4) along Z -> 0071
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0072.h5 (55, 56, 160, 8)
Dipo (3,5) along X -> 0072
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0073.h5 (55, 56, 160, 8)
Dipo (3,5) along Y -> 0073
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0074.h5 (55, 56, 160, 8)
Dipo (3,5) along Z -> 0074
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0075.h5 (55, 56, 160, 8)
Dipo (3,6) along X -> 0075
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0076.h5 (55, 56, 160, 8)
Dipo (3,6) along Y -> 0076
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0077.h5 (55, 56, 160, 8)
Dipo (3,6) along Z -> 0077
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0078.h5 (55, 56, 160, 8)
Dipo (3,7) along X -> 0078
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0079.h5 (55, 56, 160, 8)
Dipo (3,7) along Y -> 0079
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0080.h5 (55, 56, 160, 8)
Dipo (3,7) along Z -> 0080
/home/alessio/IMPORTANTS/VISUALIZE_DIPOLES/Dipole0081.h5 (55, 56, 160, 8)

In [ ]: