added G2_CIPSI_VTZ_PBE.dat G2_CIPSI_VTZ_PBE_valence.dat

Data/data_last/G2_CIPSI_VTZ_PBE.dat

@@ -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

Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat

@@ -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

Data/data_last/data.py

@@ -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