loos/srDFT_Ex
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added ethyelene and classified the data

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This commit is contained in:
Emmanuel Giner 2018-12-14 00:17:10 +01:00
parent 2e0ccf9827
commit a4c6e402c9
63 changed files with 30 additions and 0 deletions
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Data/data_ethylene/AVDZ/data_AVDZ_ST_state_1 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1439906177 -0.1334169336
0.0000001 0.0000001 -0.1440431817 -0.1336347656

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Data/data_ethylene/AVDZ/data_AVDZ_ST_state_2 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1440108546 -0.1317334295
0.0000001 0.0000001 -0.1440715896 -0.1319806823

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Data/data_ethylene/AVDZ/data_AVDZ_Si_state_1 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1441860755 -0.1338690788
0.0000001 0.0000001 -0.1442276391 -0.1340512993

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Data/data_ethylene/AVDZ/data_AVDZ_Si_state_2 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1430018804 -0.1313122670
0.0000001 0.0000001 -0.1429370682 -0.1314754127

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Data/data_ethylene/AVDZ/data_AVDZ_Si_state_3 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1429925483 -0.1336462831
0.0000001 0.0000001 -0.1430208535 -0.1338397867

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Data/data_ethylene/AVDZ/data_AVDZ_Si_state_4 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.1440614485 -0.1316127858
0.0000001 0.0000001 -0.1439562957 -0.1317511190

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Data/data_ethylene/AVTZ/data_AVTZ_ST_state_1 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0793082296 -0.0787857152
0.0000001 0.0000001 -0.0793537994 -0.0789481542

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Data/data_ethylene/AVTZ/data_AVTZ_ST_state_2 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0794753722 -0.0782380059
0.0000001 0.0000001 -0.0795111518 -0.0784036508

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Data/data_ethylene/AVTZ/data_AVTZ_Si_state_1 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0795963235 -0.0795680020
0.0000001 0.0000001 -0.0796124431 -0.0796353138

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Data/data_ethylene/AVTZ/data_AVTZ_Si_state_2 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.00000001 0.00000001 -0.0799609732 -0.0785952555
0.0000001 0.0000001 -0.0799776570 -0.0786407856

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Data/data_formaldehyde/data_AVDZ_Fl → Data/data_formaldehyde/AVDZ/data_AVDZ_Fl
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Data/data_formaldehyde/data_AVDZ_Fl_0.000001 → Data/data_formaldehyde/AVDZ/data_AVDZ_Fl_0.000001
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Data/data_formaldehyde/data_AVDZ_ST → Data/data_formaldehyde/AVDZ/data_AVDZ_ST
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Data/data_formaldehyde/data_AVDZ_ST_0.000001 → Data/data_formaldehyde/AVDZ/data_AVDZ_ST_0.000001
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Data/data_formaldehyde/data_AVDZ_Si → Data/data_formaldehyde/AVDZ/data_AVDZ_Si
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Data/data_formaldehyde/data_AVDZ_Si_0.000001 → Data/data_formaldehyde/AVDZ/data_AVDZ_Si_0.000001
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Data/data_formaldehyde/data_AVTZ_Fl → Data/data_formaldehyde/AVTZ/data_AVTZ_Fl
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Data/data_formaldehyde/data_AVTZ_Fl_0.000001 → Data/data_formaldehyde/AVTZ/data_AVTZ_Fl_0.000001
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Data/data_formaldehyde/data_AVTZ_ST → Data/data_formaldehyde/AVTZ/data_AVTZ_ST
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Data/data_formaldehyde/data_AVTZ_ST_0.000001 → Data/data_formaldehyde/AVTZ/data_AVTZ_ST_0.000001
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Data/data_formaldehyde/data_AVTZ_Si → Data/data_formaldehyde/AVTZ/data_AVTZ_Si
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Data/data_formaldehyde/data_AVTZ_Si_0.000001 → Data/data_formaldehyde/AVTZ/data_AVTZ_Si_0.000001
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Data/data_water/data_AVDZ_Si_state_1 → Data/data_water/AVDZ/data_AVDZ_Si_state_1
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Data/data_water/data_AVDZ_Si_state_2 → Data/data_water/AVDZ/data_AVDZ_Si_state_2
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Data/data_water/data_AVDZ_Si_state_3 → Data/data_water/AVDZ/data_AVDZ_Si_state_3
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Data/data_water/data_AVDZ_Si_state_4 → Data/data_water/AVDZ/data_AVDZ_Si_state_4
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Data/data_water/data_AVDZ_Tr_state_1 → Data/data_water/AVDZ/data_AVDZ_Tr_state_1
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Data/data_water/data_AVDZ_Tr_state_2 → Data/data_water/AVDZ/data_AVDZ_Tr_state_2
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Data/data_water/data_AVDZ_Tr_state_3 → Data/data_water/AVDZ/data_AVDZ_Tr_state_3
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Data/data_water/data_AVQZ_Si_state_1 → Data/data_water/AVQZ/data_AVQZ_Si_state_1
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Data/data_water/data_AVQZ_Si_state_2 → Data/data_water/AVQZ/data_AVQZ_Si_state_2
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Data/data_water/data_AVQZ_Si_state_3 → Data/data_water/AVQZ/data_AVQZ_Si_state_3
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Data/data_water/data_AVQZ_Si_state_4 → Data/data_water/AVQZ/data_AVQZ_Si_state_4
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Data/data_water/data_AVQZ_Tr_state_1 → Data/data_water/AVQZ/data_AVQZ_Tr_state_1
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Data/data_water/data_AVQZ_Tr_state_2 → Data/data_water/AVQZ/data_AVQZ_Tr_state_2
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Data/data_water/data_AVTZ_Si_state_1 → Data/data_water/AVTZ/data_AVTZ_Si_state_1
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Data/data_water/data_AVTZ_Si_state_2 → Data/data_water/AVTZ/data_AVTZ_Si_state_2
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Data/data_water/data_AVTZ_Si_state_3 → Data/data_water/AVTZ/data_AVTZ_Si_state_3
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Data/data_water/data_AVTZ_Si_state_4 → Data/data_water/AVTZ/data_AVTZ_Si_state_4
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Data/data_water/data_AVTZ_Tr_state_1 → Data/data_water/AVTZ/data_AVTZ_Tr_state_1
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Data/data_water/data_AVTZ_Tr_state_2 → Data/data_water/AVTZ/data_AVTZ_Tr_state_2
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Data/data_water/data_AVTZ_Tr_state_3 → Data/data_water/AVTZ/data_AVTZ_Tr_state_3
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Data/data_water_sorted/data_AVDZ_Si_state_1_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Si_state_1_sorted
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Data/data_water_sorted/data_AVDZ_Si_state_2_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Si_state_2_sorted
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Data/data_water_sorted/data_AVDZ_Si_state_3_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Si_state_3_sorted
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Data/data_water_sorted/data_AVDZ_Si_state_4_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Si_state_4_sorted
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Data/data_water_sorted/data_AVDZ_Tr_state_1_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Tr_state_1_sorted
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Data/data_water_sorted/data_AVDZ_Tr_state_2_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Tr_state_2_sorted
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Data/data_water_sorted/data_AVDZ_Tr_state_3_sorted → Data/data_water_sorted/AVDZ/data_AVDZ_Tr_state_3_sorted
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Data/data_water_sorted/data_AVQZ_Si_state_1_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Si_state_1_sorted
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Data/data_water_sorted/data_AVQZ_Si_state_2_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Si_state_2_sorted
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Data/data_water_sorted/data_AVQZ_Si_state_3_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Si_state_3_sorted
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Data/data_water_sorted/data_AVQZ_Si_state_4_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Si_state_4_sorted
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Data/data_water_sorted/data_AVQZ_Tr_state_1_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Tr_state_1_sorted
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Data/data_water_sorted/data_AVQZ_Tr_state_2_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Tr_state_2_sorted
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Data/data_water_sorted/data_AVQZ_Tr_state_3_sorted → Data/data_water_sorted/AVQZ/data_AVQZ_Tr_state_3_sorted
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Data/data_water_sorted/data_AVTZ_Si_state_1_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Si_state_1_sorted
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Data/data_water_sorted/data_AVTZ_Si_state_2_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Si_state_2_sorted
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Data/data_water_sorted/data_AVTZ_Si_state_3_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Si_state_3_sorted
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Data/data_water_sorted/data_AVTZ_Si_state_4_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Si_state_4_sorted
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Data/data_water_sorted/data_AVTZ_Tr_state_1_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Tr_state_1_sorted
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Data/data_water_sorted/data_AVTZ_Tr_state_2_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Tr_state_2_sorted
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Data/data_water_sorted/data_AVTZ_Tr_state_3_sorted → Data/data_water_sorted/AVTZ/data_AVTZ_Tr_state_3_sorted
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