diff --git a/Big_data/Large_core/extrap/produce_data_DFT.py b/Big_data/Large_core/extrap/produce_data_DFT.py index f6bf9cd..6eb23db 100755 --- a/Big_data/Large_core/extrap/produce_data_DFT.py +++ b/Big_data/Large_core/extrap/produce_data_DFT.py @@ -57,11 +57,13 @@ def extrapecor(EX,EY,X,Y): file_output_extrap = open("data_extrap_CC_Q5","w+") file_output_extrap_e_cor = open("data_extrap_e_cor_CC_Q5","w+") +file_output_e_cor_5 = open("data_ec_v5z","w+") icount = 0 for e in CC4: Ecor4.append(CC4[icount] - HF4[icount]) Ecor5.append(CC5[icount] - HF5[icount]) ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4) + file_output_e_cor_5.write(system[icount]+' '+str(CC5[icount] - HF5[icount]) +'\n') print Ecor4[icount], Ecor5[icount], ecor file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n') diff --git a/Big_data/Large_core/v5z/data_ec_v5z b/Big_data/Large_core/v5z/data_ec_v5z new file mode 100644 index 0000000..0a164e6 --- /dev/null +++ b/Big_data/Large_core/v5z/data_ec_v5z @@ -0,0 +1,68 @@ +Be -0.0460654585 +BeH -0.0454473471 +C -0.0994973721 +C2H2 -0.3598009343 +C2H4 -0.3980339372 +C2H6 -0.4396458439 +CH -0.1416941321 +CH2_1A1 -0.1796594313 +CH2_3B1 -0.1548931292 +CH3 -0.1994260998 +CH3Cl -0.458633128 +CH4 -0.2377439198 +CN -0.3737012434 +CO -0.40793917 +CO2 -0.67884809 +CS -0.367927951 +Cl -0.216094591 +Cl2 -0.482940207 +ClF -0.539688117 +ClO -0.489117346 +F -0.2493949486 +F2 -0.605034698 +H 0.0 +H2CO -0.457117915 +H2O -0.3023681382 +H2O2 -0.573236839 +H2S -0.242716203 +H3COH -0.500099914 +H3CSH -0.445484321 +HCN -0.3934255752 +HCO -0.431047198 +HCl -0.257849529 +HF -0.314861851 +HOCl -0.52862138 +Li 0.0 +Li2 -0.0320023696 +LiF -0.319110472 +LiH -0.03703358616 +Mg -0.033985059 +N -0.1269406232 +N2 -0.42165593 +N2H4 -0.512424451 +NH -0.1808380058 +NH2 -0.2297451911 +NH3 -0.275228037 +NO -0.466222185 +Na 0.0 +Na2 -0.027464712 +NaCl -0.255828376 +O -0.18776321 +O2 -0.521513993 +OH -0.2471429396 +P -0.111317145 +P2 -0.341809988 +PH2 -0.187162951 +PH3 -0.219224607 +S -0.164126214 +S2 -0.412163598 +SO -0.466595227 +SO2 -0.755448476 +Si -0.084440165 +Si2 -0.217024775 +Si2H6 -0.344396483 +SiH2_1A1 -0.148025153 +SiH2_3B1 -0.12390092 +SiH3 -0.156317497 +SiH4 -0.18688981 +SiO -0.387345915