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added ecor

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This commit is contained in:
eginer 2019-04-11 17:37:32 +02:00
parent a31bf45633
commit 4d4f64b639
14 changed files with 739 additions and 6 deletions
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68
Big_data/Large_core/extrap/data_extrap_e_cor_CC_Q5 Normal file
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@ -0,0 +1,68 @@
Be -0.0461524000869
BeH -0.0458306863262
C -0.1009115417
C2H2 -0.365429098287
C2H4 -0.403792301318
C2H6 -0.445711577251
CH -0.143722576638
CH2_1A1 -0.182164674159
CH2_3B1 -0.157120523613
CH3 -0.202159704626
CH3Cl -0.469164807475
CH4 -0.240801262016
CN -0.380263961197
CO -0.41687829341
CO2 -0.694879022984
CS -0.375618656836
Cl -0.222478015
Cl2 -0.497740414738
ClF -0.556521617328
ClO -0.503478678459
F -0.257942952797
F2 -0.623533323049
H 0.0
H2CO -0.466637757623
H2O -0.309702792311
H2O2 -0.587374785229
H2S -0.247913324049
H3COH -0.51026647977
H3CSH -0.453991536738
HCN -0.400492714138
HCO -0.440184779115
HCl -0.264992025525
HF -0.324569458082
HOCl -0.543086735541
Li 0.0
Li2 -0.0320583462033
LiF -0.32924596
LiH -0.037345601562
Mg -0.0340533795246
N -0.129493434007
N2 -0.430184875311
N2H4 -0.522287545557
NH -0.184399581879
NH2 -0.234144582261
NH3 -0.280237916187
NO -0.476828014246
Na 0.0
Na2 -0.027510140459
NaCl -0.264055589639
O -0.193166241082
O2 -0.534280678377
OH -0.253639830774
P -0.113209306049
P2 -0.348854035738
PH2 -0.190287633492
PH3 -0.222771480705
S -0.168056740426
S2 -0.422700043902
SO -0.478327405885
SO2 -0.775692875213
Si -0.0854875910983
Si2 -0.220602800967
Si2H6 -0.349316950934
SiH2_1A1 -0.149869976082
SiH2_3B1 -0.12554492577
SiH3 -0.158301949197
SiH4 -0.189177291705
SiO -0.396362736508

2
Big_data/Large_core/extrap/produce_data_DFT.py
View File

@ -56,6 +56,7 @@ def extrapecor(EX,EY,X,Y):
return num/denom
file_output_extrap = open("data_extrap_CC_Q5","w+")
file_output_extrap_e_cor = open("data_extrap_e_cor_CC_Q5","w+")
icount = 0
for e in CC4:
Ecor4.append(CC4[icount] - HF4[icount])
@ -64,4 +65,5 @@ for e in CC4:
print Ecor4[icount], Ecor5[icount], ecor
file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n')
file_output_extrap_e_cor.write(system[icount]+' '+str( ecor ) +'\n')
icount += 1

68
Big_data/Large_core/vdz/data_ec+LDA_val_vdz Normal file
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@ -0,0 +1,68 @@
Be -0.0473269
BeH -0.0458150194
C -0.0963076802
C2H2 -0.348065346
C2H4 -0.3868076517
C2H6 -0.4280938283
CH -0.1378268228
CH2_1A1 -0.1750837655
CH2_3B1 -0.1495307161
CH3 -0.1938446239
CH3Cl -0.4247138579
CH4 -0.2321362983
CN -0.3606412946
CO -0.3891525045
CO2 -0.6419103116
CS -0.3462699355
Cl -0.189603904
Cl2 -0.4262061228
ClF -0.4855154488
ClO -0.4394215751
F -0.2262214436
F2 -0.5550367388
H 0.0
H2CO -0.4358601331
H2O -0.2816307245
H2O2 -0.5335035584
H2S -0.2222772392
H3COH -0.4745356765
H3CSH -0.4189898336
HCN -0.3785893237
HCO -0.4101492627
HCl -0.2299361375
HF -0.2885372848
HOCl -0.4799746512
Li 0.0
Li2 -0.0326750023
LiF -0.2922674914
LiH -0.03621225535
Mg -0.2442613364
N -0.1179192466
N2 -0.403439218
N2H4 -0.4861908153
NH -0.1704114458
NH2 -0.2175288801
NH3 -0.2616145931
NO -0.4401026956
Na 0.0
Na2 -0.0278346277
NaCl -0.2242673897
O -0.1715230102
O2 -0.4860910268
OH -0.2284499658
P -0.1028760608
P2 -0.3218773032
PH2 -0.1758819655
PH3 -0.20746932
S -0.1464057898
S2 -0.370331831
SO -0.4297271237
SO2 -0.7025357386
Si -0.0817828342
Si2 -0.2065088121
Si2H6 -0.3329989741
SiH2_1A1 -0.1405788287
SiH2_3B1 -0.1170342108
SiH3 -0.1516936369
SiH4 -0.1824215125
SiO -0.3698016734

68
Big_data/Large_core/vdz/data_ec+PBE_val_vdz Normal file
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@ -0,0 +1,68 @@
Be -0.0463695327
BeH -0.0443510928
C -0.0933472681
C2H2 -0.3499445903
C2H4 -0.3882480331
C2H6 -0.4288933089
CH -0.1364253512
CH2_1A1 -0.1747502509
CH2_3B1 -0.147890034
CH3 -0.1933846495
CH3Cl -0.4249578047
CH4 -0.2322725513
CN -0.3642727756
CO -0.3975041341
CO2 -0.6588128842
CS -0.3455099851
Cl -0.1876775814
Cl2 -0.4256784498
ClF -0.4973915466
ClO -0.4448355725
F -0.2360199108
F2 -0.5783443591
H 0.0
H2CO -0.4441229065
H2O -0.288617039
H2O2 -0.547098751
H2S -0.2197978657
H3COH -0.4823985531
H3CSH -0.4174647835
HCN -0.3832682523
HCO -0.4178410176
HCl -0.2292403533
HF -0.3009489615
HOCl -0.4865772722
Li 0.0
Li2 -0.031888262
LiF -0.3028400683
LiH -0.03484707495
Mg -0.2938110764
N -0.114207263
N2 -0.4112883136
N2H4 -0.4926010105
NH -0.1697399059
NH2 -0.2190138726
NH3 -0.2645176347
NO -0.4498265668
Na 0.0
Na2 -0.0271777008
NaCl -0.2219577825
O -0.1737293527
O2 -0.4975433147
OH -0.2334384223
P -0.0980862247
P2 -0.3178478098
PH2 -0.1720859878
PH3 -0.2039652778
S -0.1421727517
S2 -0.3661699427
SO -0.4338429911
SO2 -0.7171722786
Si -0.0783385169
Si2 -0.2014789953
Si2H6 -0.3263610042
SiH2_1A1 -0.1373622853
SiH2_3B1 -0.1136352827
SiH3 -0.1479065319
SiH4 -0.1785339309
SiO -0.3742784942

68
Big_data/Large_core/vdz/data_ec_vdz Normal file
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@ -0,0 +1,68 @@
Be -0.044504964
BeH -0.0387967591
C -0.0779064455
C2H2 -0.2827842141
C2H4 -0.3145068241
C2H6 -0.3477209778
CH -0.1112219459
CH2_1A1 -0.1416407174
CH2_3B1 -0.1200553023
CH3 -0.1563131066
CH3Cl -0.322258176
CH4 -0.1885566514
CN -0.2939114426
CO -0.305540076
CO2 -0.497164738
CS -0.275125856
Cl -0.131669712
Cl2 -0.302960049
ClF -0.349889952
ClO -0.322981478
F -0.1556789989
F2 -0.408458036
H 0.0
H2CO -0.342069362
H2O -0.2146686523
H2O2 -0.409500291
H2S -0.170532904
H3COH -0.371343988
H3CSH -0.329416741
HCN -0.3047732635
HCO -0.322425243
HCl -0.165188569
HF -0.208843562
HOCl -0.356281954
Li 0.0
Li2 -0.0308123951
LiF -0.209802581
LiH -0.03073539035
Mg -0.032876471
N -0.090018699
N2 -0.321498031
N2H4 -0.384450165
NH -0.1320193168
NH2 -0.1702660536
NH3 -0.2069550445
NO -0.344465536
Na 0.0
Na2 -0.026376351
NaCl -0.154959969
O -0.1223770454
O2 -0.37699066
OH -0.1695044553
P -0.082311046
P2 -0.258290297
PH2 -0.141067618
PH3 -0.167280242
S -0.10765909
S2 -0.281573819
SO -0.329978776
SO2 -0.538092237
Si -0.068595714
Si2 -0.170869066
Si2H6 -0.271997073
SiH2_1A1 -0.119082074
SiH2_3B1 -0.09800815
SiH3 -0.124622918
SiH4 -0.149818033
SiO -0.290612506

21
Big_data/Large_core/vdz/produce_data_DFT.py
View File

@ -5,6 +5,7 @@ import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileHF = "data_HF_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
@ -13,6 +14,7 @@ LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
HF = []
system = []
with open(filecc, "r") as fp:
@ -22,6 +24,14 @@ with open(filecc, "r") as fp:
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileHF, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
HF.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
@ -35,15 +45,22 @@ with open(filePBE, "r") as fp:
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_ecor = open("data_ec_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
ec = e - HF[icount]
file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

68
Big_data/Large_core/vqz/data_ec+LDA_val_vqz Normal file
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@ -0,0 +1,68 @@
Be -0.0464622405
BeH -0.0462043244
C -0.1020033439
C2H2 -0.3682005261
C2H4 -0.406907206
C2H6 -0.4491047704
CH -0.1450590556
CH2_1A1 -0.1837192371
CH2_3B1 -0.1582024422
CH3 -0.2036893105
CH3Cl -0.4748609401
CH4 -0.2427035097
CN -0.3831632252
CO -0.4206404233
CO2 -0.7008562392
CS -0.3796256872
Cl -0.2273404262
Cl2 -0.5060262942
ClF -0.5625078425
ClO -0.5083165829
F -0.2603581777
F2 -0.6275938223
H 0.0
H2CO -0.4704915072
H2O -0.3114448876
H2O2 -0.5908273577
H2S -0.2508926433
H3COH -0.513818298
H3CSH -0.4582345343
HCN -0.4036624918
HCO -0.443826383
HCl -0.2695070167
HF -0.3266130268
HOCl -0.5489230659
Li 0.0
Li2 -0.0322154424
LiF -0.3316866902
LiH -0.03752007808
Mg -0.2195325883
N -0.1309791604
N2 -0.4334753107
N2H4 -0.5252397699
NH -0.185783741
NH2 -0.2355751768
NH3 -0.2818375054
NO -0.4804063781
Na 0.0
Na2 -0.0276343756
NaCl -0.2680943403
O -0.1951305493
O2 -0.5377321407
OH -0.2554765431
P -0.1146547725
P2 -0.3521516608
PH2 -0.1919819187
PH3 -0.2245405271
S -0.1712312579
S2 -0.4275421878
SO -0.4825190127
SO2 -0.7806978935
Si -0.0865338514
Si2 -0.2224314777
Si2H6 -0.3518862308
SiH2_1A1 -0.1503803516
SiH2_3B1 -0.1258149855
SiH3 -0.159538012
SiH4 -0.1907562533
SiO -0.39956644

68
Big_data/Large_core/vqz/data_ec+PBE_val_vqz Normal file
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@ -0,0 +1,68 @@
Be -0.0463624178
BeH -0.0459583145
C -0.1012125634
C2H2 -0.3664121353
C2H4 -0.4050631509
C2H6 -0.4471370567
CH -0.1442221808
CH2_1A1 -0.1828264551
CH2_3B1 -0.15732144
CH3 -0.2027395194
CH3Cl -0.4716979184
CH4 -0.241683631
CN -0.3812513391
CO -0.4187172124
CO2 -0.6976193195
CS -0.3770336664
Cl -0.2251621452
Cl2 -0.5016497246
ClF -0.5593261199
ClO -0.5048943939
F -0.2592750384
F2 -0.6256140522
H 0.0
H2CO -0.4683724578
H2O -0.3100760037
H2O2 -0.5882136717
H2S -0.2490094852
H3COH -0.5115319378
H3CSH -0.455358328
HCN -0.4016936382
HCO -0.4417768996
HCl -0.2673410341
HF -0.3255147502
HOCl -0.5454396811
Li 0.0
Li2 -0.0321429539
LiF -0.3302660125
LiH -0.03736611078
Mg -0.2724372668
N -0.1296945577
N2 -0.4313996037
N2H4 -0.5227443489
NH -0.1845616304
NH2 -0.2343312478
NH3 -0.2805419593
NO -0.4781209271
Na 0.0
Na2 -0.0275695123
NaCl -0.2655323045
O -0.1937528449
O2 -0.5351538551
OH -0.2541263249
P -0.113392924
P2 -0.3493066557
PH2 -0.1906192465
PH3 -0.2231358896
S -0.1693492368
S2 -0.4237414828
SO -0.4793983845
SO2 -0.7764870272
Si -0.0857442428
Si2 -0.220619858
Si2H6 -0.3498465718
SiH2_1A1 -0.1496502159
SiH2_3B1 -0.1251142263
SiH3 -0.1586167356
SiH4 -0.1897634143
SiO -0.3972851083

68
Big_data/Large_core/vqz/data_ec_vqz Normal file
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@ -0,0 +1,68 @@
Be -0.0459825923
BeH -0.0450819769
C -0.0981494917
C2H2 -0.3544365905
C2H4 -0.3925454964
C2H6 -0.4338644418
CH -0.1397607709
CH2_1A1 -0.1772716217
CH2_3B1 -0.1527701439
CH3 -0.1968206327
CH3Cl -0.448595121
CH4 -0.2348298905
CN -0.367446153
CO -0.399419068
CO2 -0.663568607
CS -0.360597747
Cl -0.21001039
Cl2 -0.468833759
ClF -0.523643687
ClO -0.475429201
F -0.2412476321
F2 -0.587403196
H 0.0
H2CO -0.448044315
H2O -0.295377296
H2O2 -0.559761609
H2S -0.237762697
H3COH -0.490409906
H3CSH -0.437375881
HCN -0.3866897084
HCO -0.422337941
HCl -0.251041837
HF -0.305609288
HOCl -0.514834088
Li 0.0
Li2 -0.0319490169
LiF -0.309450085
LiH -0.03673619648
Mg -0.033919941
N -0.1245074754
N2 -0.413526779
N2H4 -0.503023689
NH -0.1774433786
NH2 -0.2255520214
NH3 -0.2704529959
NO -0.456113504
Na 0.0
Na2 -0.027421413
NaCl -0.247986813
O -0.182613446
O2 -0.509345746
OH -0.2409505902
P -0.109513679
P2 -0.33509613
PH2 -0.184184738
PH3 -0.215843993
S -0.160379931
S2 -0.402121048
SO -0.455412994
SO2 -0.736153033
Si -0.083441837
Si2 -0.213614469
Si2H6 -0.339706662
SiH2_1A1 -0.146266806
SiH2_3B1 -0.122333977
SiH3 -0.154426066
SiH4 -0.184709554
SiO -0.378751757

21
Big_data/Large_core/vqz/produce_data_DFT.py
View File

@ -5,6 +5,7 @@ import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileHF = "data_HF_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
@ -13,6 +14,7 @@ LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
HF = []
system = []
with open(filecc, "r") as fp:
@ -22,6 +24,14 @@ with open(filecc, "r") as fp:
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileHF, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
HF.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
@ -35,15 +45,22 @@ with open(filePBE, "r") as fp:
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_ecor = open("data_ec_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
ec = e - HF[icount]
file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

68
Big_data/Large_core/vtz/data_ec+LDA_val_vtz Normal file
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@ -0,0 +1,68 @@
Be -0.0467165526
BeH -0.0463515517
C -0.1021812382
C2H2 -0.3662466857
C2H4 -0.405435601
C2H6 -0.4479280354
CH -0.1449409919
CH2_1A1 -0.1834477844
CH2_3B1 -0.1577837163
CH3 -0.203305766
CH3Cl -0.4676564811
CH4 -0.2423572501
CN -0.3805097612
CO -0.4160376024
CO2 -0.6911793264
CS -0.375694482
Cl -0.2222569752
Cl2 -0.4933822939
ClF -0.5492175828
ClO -0.4972176204
F -0.2544126692
F2 -0.6140204569
H 0.0
H2CO -0.4656591987
H2O -0.3068542219
H2O2 -0.5818136619
H2S -0.2473917868
H3COH -0.5085341613
H3CSH -0.4537373856
HCN -0.400702663
HCO -0.4388941396
HCl -0.2634737852
HF -0.3195114398
HOCl -0.538076479
Li 0.0
Li2 -0.0322605261
LiF -0.3242671188
LiH -0.03753865722
Mg -0.2302250891
N -0.1297828864
N2 -0.4293216817
N2H4 -0.5203104436
NH -0.1843356148
NH2 -0.2336389953
NH3 -0.2795395281
NO -0.4742236159
Na 0.0
Na2 -0.027753633
NaCl -0.260436161
O -0.1920306138
O2 -0.5292718267
OH -0.2514976544
P -0.1150053329
P2 -0.3494367376
PH2 -0.1907734608
PH3 -0.222925701
S -0.1693777035
S2 -0.4202799718
SO -0.4751694871
SO2 -0.7672957525
Si -0.087156693
Si2 -0.2215653757
Si2H6 -0.34968713
SiH2_1A1 -0.1492141216
SiH2_3B1 -0.1247056827
SiH3 -0.1587870825
SiH4 -0.1899250031
SiO -0.3950186485

68
Big_data/Large_core/vtz/data_ec+PBE_val_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0463980138
BeH -0.045697294
C -0.1004577175
C2H2 -0.363623127
C2H4 -0.4024395004
C2H6 -0.444475033
CH -0.1433558448
CH2_1A1 -0.1818492179
CH2_3B1 -0.155994331
CH3 -0.2015000182
CH3Cl -0.4634658061
CH4 -0.2404638009
CN -0.3782415436
CO -0.4148715635
CO2 -0.6896312197
CS -0.3722618019
Cl -0.2194243436
Cl2 -0.4884338952
ClF -0.5477520181
ClO -0.4940831983
F -0.2549107761
F2 -0.6159707456
H 0.0
H2CO -0.4639086754
H2O -0.3060488069
H2O2 -0.5805001722
H2S -0.2445058961
H3COH -0.5062482859
H3CSH -0.4493108075
HCN -0.3984433663
HCO -0.4372618724
HCl -0.2608023358
HF -0.3203534197
HOCl -0.5349511569
Li 0.0
Li2 -0.0320262864
LiF -0.3244504264
LiH -0.03707703372
Mg -0.2821471339
N -0.1274375607
N2 -0.4275443476
N2H4 -0.5172347469
NH -0.1823210446
NH2 -0.2318281102
NH3 -0.2777958301
NO -0.4726509951
Na 0.0
Na2 -0.027575212
NaCl -0.2570804577
O -0.1905638942
O2 -0.5276735214
OH -0.2504641755
P -0.1124513522
P2 -0.3452547983
PH2 -0.1881923009
PH3 -0.220280217
S -0.1663052833
S2 -0.4151127496
SO -0.4719218443
SO2 -0.7645367951
Si -0.0854464509
Si2 -0.2182742147
Si2H6 -0.3455141458
SiH2_1A1 -0.1476001442
SiH2_3B1 -0.1230669831
SiH3 -0.1567331358
SiH4 -0.1877124739
SiO -0.3927350598

68
Big_data/Large_core/vtz/data_ec_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0455535457
BeH -0.0436227484
C -0.093964237
C2H2 -0.3376796177
C2H4 -0.3748536505
C2H6 -0.4148485362
CH -0.1336320759
CH2_1A1 -0.1695302812
CH2_3B1 -0.1457507259
CH3 -0.1880952617
CH3Cl -0.418365754
CH4 -0.2248641372
CN -0.3494622843
CO -0.375513612
CO2 -0.620574252
CS -0.340305192
Cl -0.191920548
Cl2 -0.428287419
ClF -0.479698329
ClO -0.437842811
F -0.2193712721
F2 -0.540786782
H 0.0
H2CO -0.421877143
H2O -0.2754559087
H2O2 -0.522414419
H2S -0.222599218
H3COH -0.461787228
H3CSH -0.412666643
HCN -0.3668232846
HCO -0.397337865
HCl -0.230510586
HF -0.280459861
HOCl -0.475875092
Li 0.0
Li2 -0.0315877318
LiF -0.28341458
LiH -0.03566790052
Mg -0.033729574
N -0.1172084364
N2 -0.390617932
N2H4 -0.475015535
NH -0.1672965691
NH2 -0.2129255917
NH3 -0.255816338
NO -0.428022723
Na 0.0
Na2 -0.027288985
NaCl -0.224871237
O -0.1682118181
O2 -0.475868436
OH -0.2234758712
P -0.104968373
P2 -0.317484004
PH2 -0.175166302
PH3 -0.205286373
S -0.149650232
S2 -0.374195733
SO -0.425187077
SO2 -0.685233827
Si -0.080886262
Si2 -0.204269243
Si2H6 -0.323970186
SiH2_1A1 -0.140515811
SiH2_3B1 -0.117116629
SiH3 -0.147775828
SiH4 -0.176803494
SiO -0.356100349

21
Big_data/Large_core/vtz/produce_data_DFT.py
View File

@ -5,6 +5,7 @@ import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
fileHF = "data_HF_"+basis+"_g09"
fileLDA = "data_LDA_"+basis
filePBE = "data_PBE_"+basis
@ -13,6 +14,7 @@ LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
HF = []
system = []
with open(filecc, "r") as fp:
@ -22,6 +24,14 @@ with open(filecc, "r") as fp:
b = a[1].replace("D","E")
cc.append(float(b))
with open(fileHF, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
HF.append(float(b))
with open(fileLDA, "r") as fp:
for line in fp:
a=line.split()
@ -35,15 +45,22 @@ with open(filePBE, "r") as fp:
PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
file_output_ecor = open("data_ec_"+basis,"w+")
file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
ec = e - HF[icount]
file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1