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added G2_HF_VDZ_LDA_valence.dat G2_HF_VDZ_LDA.dat

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This commit is contained in:
eginer 2019-03-21 17:37:37 +01:00
parent dc2368a6ae
commit a358446a5d
3 changed files with 140 additions and 6 deletions
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67
Data/data_last/G2_HF_VDZ_LDA.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6585406247
BeH -15.2343774652
C -37.8201412348
C2H2 -77.2557285337
C2H4 -78.5080730944
C2H6 -79.7430245512
CH -38.4473666095
CH2_1A1 -39.0964886879
CH2_3B1 -39.1115613682
CH3 -39.7936005486
CH3Cl -499.84894777
CH4 -40.4706229754
CN -92.641098214
CO -113.220826408
CO2 -188.417049881
CS -435.980925699
Cl -459.924356974
Cl2 -919.921357266
ClF -559.63867001
ClO -534.999389168
F -99.6402657211
F2 -199.328206883
H -0.4992784
H2CO -114.394991265
H2O -76.35004945
H2O2 -151.400760271
H2S -399.17843002
H3COH -115.604486076
H3CSH -438.446599171
HCN -93.3446308764
HCO -113.744872778
HCl -460.586079218
HF -100.350156676
HOCl -535.661641538
Li -7.469096581
Li2 -14.9761436226
LiF -107.31667099
LiH -8.056644061
N -54.5485362096
N2 -109.440755463
N2H4 -111.750095098
NH -55.171519061
NH2 -55.8213076104
NH3 -56.497966614
NO -129.778153703
Na -162.101627237
Na2 -324.22941437
NaCl -622.1731679
O -75.0013560725
O2 -150.180173734
OH -75.6603310832
P -341.073726652
P2 -682.310180477
PH2 -342.303624443
PH3 -342.937273498
S -397.903954807
S2 -795.948068792
SO -473.067817578
SO2 -548.229586891
Si -289.187020267
Si2 -578.478430313
Si2H6 -582.184026673
SiH2_1A1 -290.419314593
SiH2_3B1 -290.386288326
SiH3 -291.031844358
SiH4 -291.681413419
SiO -364.459789775

67
Data/data_last/G2_HF_VDZ_LDA_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6585406247
BeH -15.2343774652
C -37.7801090554
C2H2 -77.1781303859
C2H4 -78.4305277057
C2H6 -79.6657736151
CH -38.4081049347
CH2_1A1 -39.0576581331
CH2_3B1 -39.0722773643
CH3 -39.7548441641
CH3Cl -499.548981719
CH4 -40.432169595
CN -92.5623276007
CO -113.142058193
CO2 -188.299250826
CS -435.682346795
Cl -459.662334691
Cl2 -919.398196239
ClF -559.337795409
ClO -534.698208873
F -99.6006462393
F2 -199.249381376
H -0.4992784
H2CO -114.31674277
H2O -76.310478819
H2O2 -151.321576682
H2S -398.919878007
H3COH -115.526375007
H3CSH -438.149160169
HCN -93.2663654412
HCO -113.66632788
HCl -460.32503479
HF -100.310690198
HOCl -535.360663673
Li -7.469096581
Li2 -14.9761436226
LiF -107.277259548
LiH -8.056644061
N -54.5075001563
N2 -109.361727091
N2H4 -111.671428611
NH -55.1314734363
NH2 -55.7818182119
NH3 -56.4587670845
NO -129.698930531
Na -162.064181522
Na2 -324.15450362
NaCl -621.874461875
O -74.9610415435
O2 -150.100669695
OH -75.6205415886
P -340.814472995
P2 -681.795157334
PH2 -342.046697888
PH3 -342.681276769
S -397.64325007
S2 -795.428467398
SO -472.768725979
SO2 -547.892670906
Si -288.93019828
Si2 -577.966671844
Si2H6 -581.676320876
SiH2_1A1 -290.164211159
SiH2_3B1 -290.1307813
SiH3 -290.777290844
SiH4 -291.42773933
SiO -364.164783628

12
Data/data_last/data.py
View File

@ -8,7 +8,7 @@ hf_lda = []
val_lda = [] val_lda = []
filepath = 'G2_cc-pVTZ.dat' filepath = 'G2_cc-pVDZ.dat'
with open(filepath, "r") as fp: with open(filepath, "r") as fp:
cipsi = [] cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi #print cipsi
filepath = 'data_HF_pbe_VTZ' filepath = 'data_HF_HF_LDA_VDZ'
with open(filepath, "r") as fp2: with open(filepath, "r") as fp2:
for line in fp2: for line in fp2:
a=line.split() a=line.split()
@ -29,20 +29,20 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1]) hf_lda.append(a[1])
val_lda.append(a[2]) val_lda.append(a[2])
file_PBE = open("G2_CIPSI_VTZ_pbe.dat","w+") file_LDA = open("G2_HF_VDZ_LDA.dat","w+")
count=0 count=0
for e in ev: for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') file_LDA.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1 count += 1
file_PBE_val = open("G2_CIPSI_VTZ_pbe_valence.dat","w+") file_LDA_val = open("G2_HF_VDZ_LDA_valence.dat","w+")
count=0 count=0
for e in ev: for e in ev:
if (count==1): if (count==1):
print float(e), float(val_lda[count]) , float(hf_lda[count]) 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') file_LDA_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
count += 1 count += 1