From e48f77e0bf6089168e5a96af2ea07e49445aa0cd Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Sun, 24 Mar 2019 11:44:16 +0100
Subject: [PATCH] added some data

---
 Data_DFT/VDZ/G2_cc-pvdz.dat     |  67 ++++++++++++++++++++++++++++++++
 Data_DFT/VDZ/data.py            |  52 +++++++++++++++++++++++++
 Data_DFT/VDZ/data_G2_VDZ.tar    | Bin 0 -> 20480 bytes
 Data_DFT/VDZ/data_HF_HF_vdz_lda |  67 ++++++++++++++++++++++++++++++++
 Data_DFT/VDZ/data_HF_HF_vdz_pbe |  67 ++++++++++++++++++++++++++++++++
 Data_DFT/VDZ/data_HF_vdz_lda    |  67 ++++++++++++++++++++++++++++++++
 Data_DFT/VDZ/data_HF_vdz_pbe    |  67 ++++++++++++++++++++++++++++++++
 7 files changed, 387 insertions(+)
 create mode 100644 Data_DFT/VDZ/G2_cc-pvdz.dat
 create mode 100755 Data_DFT/VDZ/data.py
 create mode 100644 Data_DFT/VDZ/data_G2_VDZ.tar
 create mode 100644 Data_DFT/VDZ/data_HF_HF_vdz_lda
 create mode 100644 Data_DFT/VDZ/data_HF_HF_vdz_pbe
 create mode 100644 Data_DFT/VDZ/data_HF_vdz_lda
 create mode 100644 Data_DFT/VDZ/data_HF_vdz_pbe

diff --git a/Data_DFT/VDZ/G2_cc-pvdz.dat b/Data_DFT/VDZ/G2_cc-pvdz.dat
new file mode 100644
index 0000000..8d8f26b
--- /dev/null
+++ b/Data_DFT/VDZ/G2_cc-pvdz.dat
@@ -0,0 +1,67 @@
+Be        -14.61741101
+BeH       -15.18923334
+C         -37.76050114
+C2H2      -77.1109468
+C2H4      -78.35649991
+C2H6      -79.5834817
+CH        -38.38025056
+CH2_1A1   -39.02292896
+CH2_3B1   -39.04192746
+CH3       -39.71633284
+CH3Cl     -499.44091892
+CH4       -40.38755496
+CN        -92.49316793
+CO        -113.05534345
+CO2       -188.149784
+CS        -435.60599183
+Cl        -459.59921683
+Cl2       -919.26412521
+ClF       -559.19444863
+ClO       -534.57426372
+F         -99.52770333
+F2        -199.09818574
+H         -0.4992784
+H2CO      -114.22021595
+H2O       -76.24165057
+H2O2      -151.19382739
+H2S       -398.8641923
+H3COH     -115.42044081
+H3CSH     -438.05482386
+HCN       -93.19016189
+HCO       -113.57564188
+HCl       -460.25501712
+HF        -100.22866223
+HOCl      -535.22969696
+Li        -7.43263686
+Li2       -14.90139263
+LiF       -107.15596609
+LiH       -8.01472826
+N         -54.47835898
+N2        -109.27677437
+N2H4      -111.56718685
+NH        -55.09157748
+NH2       -55.73304031
+NH3       -56.4026668
+NO        -129.59990735
+Na        -161.85420851
+Na2       -323.73377653
+NaCl      -621.59018413
+O         -74.90996889
+O2        -149.98775604
+OH        -75.55967664
+P         -340.79165231
+P2        -681.72627866
+PH2       -342.00929124
+PH3       -342.63840859
+S         -397.60087998
+S2        -795.33180604
+SO        -472.6631306
+SO2       -547.72059833
+Si        -288.91550937
+Si2       -577.92881827
+Si2H6     -581.6110694
+SiH2_1A1  -290.13799899
+SiH2_3B1  -290.10837062
+SiH3      -290.74828195
+SiH4      -291.39324391
+SiO       -364.08184458
diff --git a/Data_DFT/VDZ/data.py b/Data_DFT/VDZ/data.py
new file mode 100755
index 0000000..695e5a1
--- /dev/null
+++ b/Data_DFT/VDZ/data.py
@@ -0,0 +1,52 @@
+import sys
+import os
+
+
+system = []
+ev = []
+hf_lda = []
+val_lda = []
+basis=sys.argv[1]
+func=sys.argv[2]
+print basis
+print func 
+
+
+filepath = 'G2_cc-p'+basis+'.dat'
+
+with open(filepath, "r") as fp:
+   cipsi = []
+   for line in fp:
+     a=line.split()
+     cipsi.append(line.split())
+     system.append(a[0])
+     ev.append(a[1])
+
+
+#print cipsi
+
+filepath = 'data_HF_'+basis+'_'+func
+with open(filepath, "r") as fp2:
+   for line in fp2:
+     a=line.split()
+ #   print a[0], a[1]
+     hf_lda.append(a[1])
+     val_lda.append(a[2])
+
+file_pbe = open("G2_CIPSI_"+basis+"_"+func+"_full.dat","w+")
+count=0
+for e in ev:
+  file_pbe.write(system[count] +'  '+str(float(e)+float(hf_lda[count]))+'\n')
+  count += 1
+
+
+file_pbe_val = open("G2_CIPSI_"+basis+"_"+func+"_valence.dat","w+")
+count=0
+for e in ev:
+  if (count==1):
+   print float(e), float(val_lda[count]) , float(hf_lda[count])
+
+  file_pbe_val.write(system[count] +'  '+''+str(float(e)+float(val_lda[count]))+'\n')
+  count += 1
+
+
diff --git a/Data_DFT/VDZ/data_G2_VDZ.tar b/Data_DFT/VDZ/data_G2_VDZ.tar
new file mode 100644
index 0000000000000000000000000000000000000000..bdd8115854c7ac467302878ed7363b3b3a09ff35
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diff --git a/Data_DFT/VDZ/data_HF_HF_vdz_lda b/Data_DFT/VDZ/data_HF_HF_vdz_lda
new file mode 100644
index 0000000..b2a2d18
--- /dev/null
+++ b/Data_DFT/VDZ/data_HF_HF_vdz_lda
@@ -0,0 +1,67 @@
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+CN   -0.1479302840 -0.0666673607
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+NH   -0.0799415810 -0.0384683605
+NH2   -0.0882673004 -0.0473976505
+NH3   -0.0952998140 -0.0548064218
+NO   -0.1782463527 -0.0956457898
+Na   -0.2474187269 -0.2051697332
+Na2   -0.4956378399 -0.4111215906
+NaCl   -0.5829837698 -0.2742975574
+O   -0.0913871825 -0.0491459648
+O2   -0.1924176938 -0.1090823088
+OH   -0.1006544432 -0.0589923485
+P   -0.2820743418 -0.0205650148
+P2   -0.5839018172 -0.0636160844
+PH2   -0.2943332032 -0.0347956376
+PH3   -0.2988649082 -0.0402019525
+S   -0.3030748271 -0.0387466997
+S2   -0.6162627517 -0.0890613638
+SO   -0.4046869780 -0.0999633931
+SO2   -0.5089885605 -0.1647543041
+Si   -0.2715108970 -0.0131871204
+Si2   -0.5496120428 -0.0346757788
+Si2H6   -0.5729572730 -0.0614341614
+SiH2_1A1   -0.2813156033 -0.0244873359
+SiH2_3B1   -0.2779177055 -0.0207916521
+SiH3   -0.2835624081 -0.0271871130
+SiH4   -0.2881695092 -0.0326142491
+SiO   -0.3779451953 -0.0792091902
diff --git a/Data_DFT/VDZ/data_HF_HF_vdz_pbe b/Data_DFT/VDZ/data_HF_HF_vdz_pbe
new file mode 100644
index 0000000..d15d330
--- /dev/null
+++ b/Data_DFT/VDZ/data_HF_HF_vdz_pbe
@@ -0,0 +1,67 @@
+Be   -0.0373495477 -0.0373495477
+BeH   -0.0410398794 -0.0410398794
+C   -0.0555290731 -0.0154408225
+C2H2   -0.1447925245 -0.0669924106
+C2H4   -0.1510349742 -0.0734724883
+C2H6   -0.1585919238 -0.0813497200
+CH   -0.0646399153 -0.0253304918
+CH2_1A1   -0.0722619060 -0.0333881136
+CH2_3B1   -0.0670491377 -0.0277478656
+CH3   -0.0759321275 -0.0371462750
+CH3Cl   -0.4726096803 -0.1020216680
+CH4   -0.0824324070 -0.0439200386
+CN   -0.1499744384 -0.0702551584
+CO   -0.1727132077 -0.0920536901
+CO2   -0.2831798269 -0.1617007405
+CS   -0.4331179893 -0.0705382416
+Cl   -0.3885209080 -0.0560078690
+Cl2   -0.7877610960 -0.1232277759
+ClF   -0.5214645516 -0.1477711013
+ClO   -0.4962237979 -0.1223708199
+F   -0.1223201578 -0.0803409126
+F2   -0.2529680136 -0.1694614161
+H   0.0000000000 0.0000000000
+H2CO   -0.1819762603 -0.1019335783
+H2O   -0.1152974795 -0.0740654004
+H2O2   -0.2203586491 -0.1376534302
+H2S   -0.3719357269 -0.0494508917
+H3COH   -0.1908266655 -0.1111056920
+H3CSH   -0.4493149640 -0.0880662669
+HCN   -0.1578508105 -0.0783300292
+HCO   -0.1756429568 -0.0953669281
+HCl   -0.3959011132 -0.0641119269
+HF   -0.1336470934 -0.0921344789
+HOCl   -0.5040208114 -0.1306578285
+Li   -0.0330698783 -0.0330698783
+Li2   -0.0673834795 -0.0673834795
+LiF   -0.1679883749 -0.1266249177
+LiH   -0.0373492696 -0.0373492696
+N   -0.0668413608 -0.0241885639
+N2   -0.1710921935 -0.0898537334
+N2H4   -0.1884955750 -0.1080002646
+NH   -0.0792222505 -0.0378409105
+NH2   -0.0895302886 -0.0489495678
+NH3   -0.0979281464 -0.0577734460
+NO   -0.1874468696 -0.1053782271
+Na   -0.2785333652 -0.2497469381
+Na2   -0.5576190538 -0.4999158132
+NaCl   -0.6776462782 -0.3171044083
+O   -0.0939427872 -0.0513523073
+O2   -0.2036541788 -0.1205147083
+OH   -0.1056851725 -0.0640153074
+P   -0.3312195546 -0.0157751788
+P2   -0.6884171011 -0.0596039962
+PH2   -0.3449220669 -0.0309979028
+PH3   -0.3500038198 -0.0367002120
+S   -0.3584611023 -0.0345136614
+S2   -0.7317520168 -0.0851212092
+SO   -0.4686711709 -0.1042508438
+SO2   -0.5837590699 -0.1796219642
+Si   -0.3163287958 -0.0097428048
+Si2   -0.6401656905 -0.0283676496
+Si2H6   -0.6648773277 -0.0549189984
+SiH2_1A1   -0.3266167424 -0.0209847223
+SiH2_3B1   -0.3228937257 -0.0171203908
+SiH3   -0.3287847903 -0.0234316814
+SiH4   -0.3335155549 -0.0287299805
+SiO   -0.4312516982 -0.0837049300
diff --git a/Data_DFT/VDZ/data_HF_vdz_lda b/Data_DFT/VDZ/data_HF_vdz_lda
new file mode 100644
index 0000000..e330292
--- /dev/null
+++ b/Data_DFT/VDZ/data_HF_vdz_lda
@@ -0,0 +1,67 @@
+Be   -0.0413555553 -0.0413555553
+BeH   -0.0450715267 -0.0450715267
+C   -0.0592792087 -0.0180083378
+C2H2   -0.1449180791 -0.0651380771
+C2H4   -0.1515329262 -0.0719449381
+C2H6   -0.1592542393 -0.0801077949
+CH   -0.0667177711 -0.0262489173
+CH2_1A1   -0.0731375221 -0.0331626930
+CH2_3B1   -0.0693864451 -0.0291099709
+CH3   -0.0769909209 -0.0372461192
+CH3Cl   -0.4076465841 -0.1014359907
+CH4   -0.0829234688 -0.0435162460
+CN   -0.1482234504 -0.0667344498
+CO   -0.1652377461 -0.0832971801
+CO2   -0.2667393303 -0.1440901646
+CS   -0.3748752194 -0.0709185056
+Cl   -0.3249909900 -0.0577433533
+Cl2   -0.6571361997 -0.1232789225
+ClF   -0.4439132344 -0.1353468097
+ClO   -0.4249115544 -0.1165253742
+F   -0.1122097368 -0.0701986995
+F2   -0.2296533557 -0.1460237938
+H   -0.0000000000 -0.0000000000
+H2CO   -0.1742517455 -0.0931022504
+H2O   -0.1079787167 -0.0666035234
+H2O2   -0.2063265295 -0.1234077508
+H2S   -0.3141595140 -0.0516409772
+H3COH   -0.1835031711 -0.1026400362
+H3CSH   -0.3914989945 -0.0891656881
+HCN   -0.1545933352 -0.0736946413
+HCO   -0.1687613810 -0.0872147497
+HCl   -0.3309217391 -0.0645763452
+HF   -0.1210498785 -0.0792717241
+HOCl   -0.4315679791 -0.1234105953
+Li   -0.0364583746 -0.0364583746
+Li2   -0.0747113216 -0.0747113216
+LiF   -0.1596837183 -0.1179897417
+LiH   -0.0417567097 -0.0417567097
+N   -0.0699503619 -0.0276706320
+N2   -0.1643643930 -0.0822389988
+N2H4   -0.1824616564 -0.1010800532
+NH   -0.0794970387 -0.0379865813
+NH2   -0.0878826265 -0.0469745210
+NH3   -0.0950227354 -0.0544874756
+NO   -0.1782315851 -0.0955539256
+Na   -0.2472982602 -0.2050504193
+Na2   -0.4953784815 -0.4108643291
+NaCl   -0.5824642429 -0.2736871719
+O   -0.0910211418 -0.0487674871
+O2   -0.1924195770 -0.1089633615
+OH   -0.1002089015 -0.0585369334
+P   -0.2822685834 -0.0206579469
+P2   -0.5842350980 -0.0632442548
+PH2   -0.2942371844 -0.0345305175
+PH3   -0.2988692845 -0.0400184346
+S   -0.3030215178 -0.0386080820
+S2   -0.6165677327 -0.0889189158
+SO   -0.4047209824 -0.0996930657
+SO2   -0.5087881982 -0.1641275653
+Si   -0.2714193934 -0.0129553063
+Si2   -0.5502559722 -0.0347346617
+Si2H6   -0.5725851485 -0.0607937946
+SiH2_1A1   -0.2812290458 -0.0242287170
+SiH2_3B1   -0.2781398444 -0.0208717503
+SiH3   -0.2836254848 -0.0270953465
+SiH4   -0.2881357171 -0.0324018306
+SiO   -0.3770358051 -0.0778867561
diff --git a/Data_DFT/VDZ/data_HF_vdz_pbe b/Data_DFT/VDZ/data_HF_vdz_pbe
new file mode 100644
index 0000000..a1dda8b
--- /dev/null
+++ b/Data_DFT/VDZ/data_HF_vdz_pbe
@@ -0,0 +1,67 @@
+Be   -0.0375632495 -0.0375632495
+BeH   -0.0409372607 -0.0409372607
+C   -0.0550940193 -0.0149737713
+C2H2   -0.1449493476 -0.0670607589
+C2H4   -0.1509619815 -0.0733059167
+C2H6   -0.1581952248 -0.0808638057
+CH   -0.0641520415 -0.0248089129
+CH2_1A1   -0.0717502421 -0.0328358535
+CH2_3B1   -0.0666775865 -0.0273037934
+CH3   -0.0755613998 -0.0367189741
+CH3Cl   -0.4721816776 -0.1015094531
+CH4   -0.0822447654 -0.0436813999
+CN   -0.1501391872 -0.0703510991
+CO   -0.1724594090 -0.0917968691
+CO2   -0.2825988080 -0.1611825668
+CS   -0.4330187461 -0.0702048776
+Cl   -0.3883377797 -0.0557959306
+Cl2   -0.7877024530 -0.1229902500
+ClF   -0.5210848927 -0.1473333593
+ClO   -0.4959915064 -0.1222827898
+F   -0.1217200491 -0.0797321923
+F2   -0.2525192411 -0.1692369835
+H   0.0000000000 0.0000000000
+H2CO   -0.1813994688 -0.1013643908
+H2O   -0.1148163047 -0.0736216651
+H2O2   -0.2196805311 -0.1370895904
+H2S   -0.3718895269 -0.0492561415
+H3COH   -0.1901606174 -0.1104202199
+H3CSH   -0.4489832873 -0.0875713980
+HCN   -0.1580420791 -0.0784907139
+HCO   -0.1751029493 -0.0948231450
+HCl   -0.3958076703 -0.0639527065
+HF   -0.1330750988 -0.0916005436
+HOCl   -0.5036160222 -0.1302109261
+Li   -0.0330685369 -0.0330685369
+Li2   -0.0673549393 -0.0673549393
+LiF   -0.1668460559 -0.1255756044
+LiH   -0.0372704194 -0.0372704194
+N   -0.0664494541 -0.0239458355
+N2   -0.1716316632 -0.0904256287
+N2H4   -0.1879732798 -0.1074695865
+NH   -0.0785872088 -0.0371769659
+NH2   -0.0890366785 -0.0484369868
+NH3   -0.0976264663 -0.0574666566
+NO   -0.1874899416 -0.1055018361
+Na   -0.2783939699 -0.2496009973
+Na2   -0.5572964129 -0.4995907716
+NaCl   -0.6772307083 -0.3165689971
+O   -0.0933194322 -0.0506969758
+O2   -0.2035534551 -0.1203678178
+OH   -0.1050780426 -0.0634157601
+P   -0.3314134595 -0.0158838968
+P2   -0.6887353239 -0.0590888216
+PH2   -0.3448059749 -0.0306989797
+PH3   -0.3500194184 -0.0364999195
+S   -0.3583765076 -0.0343547066
+S2   -0.7321308373 -0.0849494873
+SO   -0.4686142561 -0.1038731308
+SO2   -0.5836866978 -0.1792088999
+Si   -0.3162038000 -0.0095086626
+Si2   -0.6409667588 -0.0285446234
+Si2H6   -0.6643562936 -0.0541014218
+SiH2_1A1   -0.3265365874 -0.0207493667
+SiH2_3B1   -0.3230740811 -0.0171400078
+SiH3   -0.3288291740 -0.0233080358
+SiH4   -0.3334779740 -0.0284968245
+SiO   -0.4303008948 -0.0824530155