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added G2_CIPSI_VTZ_PBE.dat G2_CIPSI_VTZ_PBE_valence.dat

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eginer 2019-03-05 14:05:33 +01:00
parent eeeecd7bff
commit 1dabe9bb40
3 changed files with 139 additions and 5 deletions
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67
Data/data_last/G2_CIPSI_VTZ_PBE.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6547092345
BeH -15.2346989398
C -37.8198524069
C2H2 -77.2729785173
C2H4 -78.5253802205
C2H6 -79.7632027515
CH -38.4512837768
CH2_1A1 -39.1041631916
CH2_3B1 -39.1182772683
CH3 -39.8035185851
CH3Cl -499.944283248
CH4 -40.4821351121
CN -92.661409947
CO -113.260524653
CO2 -188.496123229
CS -436.046256029
Cl -459.996260259
Cl2 -920.081454225
ClF -559.780587803
ClO -535.122954253
F -99.6918754132
F2 -199.443646858
H -0.49980981
H2CO -114.439426518
H2O -76.3963221011
H2O2 -151.484138522
H2S -399.246014037
H3COH -115.657748852
H3CSH -438.532746036
HCN -93.3694134549
HCO -113.787205197
HCl -460.664043356
HF -100.414013246
HOCl -535.785659067
Li -7.4685922849
Li2 -14.9758939758
LiF -107.377182839
LiH -8.0602176739
N -54.5592497446
N2 -109.476542892
N2H4 -111.799897495
NH -55.1888598531
NH2 -55.8447204911
NH3 -56.5264961537
NO -129.829501365
Na -162.123439013
Na2 -324.274646989
NaCl -622.272422874
O -75.0313868936
O2 -150.251219976
OH -75.6989565762
P -341.109565061
P2 -682.398545233
PH2 -342.348773118
PH3 -342.98544348
S -397.960307349
S2 -796.082642553
SO -473.181406996
SO2 -548.409279177
Si -289.205546455
Si2 -578.524142778
Si2H6 -582.246872547
SiH2_1A1 -290.445299677
SiH2_3B1 -290.412498421
SiH3 -291.060833712
SiH4 -291.712386829
SiO -364.533348073

67
Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6547092345
BeH -15.2346989398
C -37.7868299026
C2H2 -77.2176497334
C2H4 -78.4704727238
C2H6 -79.7092873901
CH -38.4204720943
CH2_1A1 -39.0747376879
CH2_3B1 -39.089457399
CH3 -39.7759876006
CH3Cl -499.624411009
CH4 -40.4554115428
CN -92.6013585185
CO -113.199977211
CO2 -188.407644441
CS -435.729526518
Cl -459.702435342
Cl2 -919.495058537
ClF -559.456639237
ClO -534.798640642
F -99.6606775689
F2 -199.381693328
H -0.49980981
H2CO -114.381357429
H2O -76.3664100105
H2O2 -151.422924214
H2S -398.960499282
H3COH -115.600611071
H3CSH -438.220255857
HCN -93.3113966598
HCO -113.72808334
HCl -460.371314015
HF -100.384071251
HOCl -535.461911149
Li -7.4685922849
Li2 -14.9758939758
LiF -107.347338481
LiH -8.0602176739
N -54.5251166857
N2 -109.416105397
N2H4 -111.741154303
NH -55.1572789335
NH2 -55.8146080313
NH3 -56.4977073847
NO -129.76819016
Na -162.102040155
Na2 -324.23178911
NaCl -621.958741337
O -74.99881531
O2 -150.189340168
OH -75.6678986024
P -340.831235037
P2 -681.844525759
PH2 -342.072461619
PH3 -342.710226543
S -397.672641552
S2 -795.510293462
SO -472.864472491
SO2 -548.063415649
Si -288.939329878
Si2 -577.993988819
Si2H6 -581.722972085
SiH2_1A1 -290.18060986
SiH2_3B1 -290.148029821
SiH3 -290.797507131
SiH4 -291.450402612
SiO -364.237306659

10
Data/data_last/data.py
View File

@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi
filepath = 'data_HF_LDA_VTZ'
filepath = 'data_HF_PBE_VTZ'
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
@ -29,20 +29,20 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1])
val_lda.append(a[2])
file_LDA = open("G2_CIPSI_VTZ_LDA.dat","w+")
file_PBE = open("G2_CIPSI_VTZ_PBE.dat","w+")
count=0
for e in ev:
file_LDA.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1
file_LDA_val = open("G2_CIPSI_VTZ_LDA_valence.dat","w+")
file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+")
count=0
for e in ev:
if (count==1):
print float(e), float(val_lda[count]) , float(hf_lda[count])
file_LDA_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
file_PBE_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
count += 1