added all vdz vtz vqz for mixed core
This commit is contained in:
eginer
parent
6baaa9a995
commit
25ab254f48
49
Big_data/Mixed_core/produce_data_DFT.py
Executable file
49
Big_data/Mixed_core/produce_data_DFT.py
Executable file
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@ -0,0 +1,49 @@
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#!/usr/bin/env python2
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import sys
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basis = sys.argv[1]
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filecc = "data_CC_"+basis+"_g09"
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fileLDA = "data_LDA_"+basis
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filePBE = "data_PBE_"+basis
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cc = []
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LDA_ful = []
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LDA_val = []
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PBE_ful = []
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PBE_val = []
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system = []
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with open(filecc, "r") as fp:
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for line in fp:
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a=line.split()
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system.append(a[0])
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b = a[1].replace("D","E")
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cc.append(float(b))
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with open(fileLDA, "r") as fp:
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for line in fp:
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a=line.split()
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LDA_ful.append(float(a[1]))
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LDA_val.append(float(a[2]))
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with open(filePBE, "r") as fp:
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for line in fp:
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a=line.split()
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PBE_ful.append(float(a[1]))
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PBE_val.append(float(a[2]))
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file_output_cc = open("data_CC_"+basis,"w+")
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file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
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file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
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file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
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file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
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icount = 0
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for e in cc:
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file_output_cc.write(system[icount]+' '+str(e) +'\n')
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file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
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file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
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file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
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file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
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icount += 1
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12
Big_data/Mixed_core/script.sh
Executable file
12
Big_data/Mixed_core/script.sh
Executable file
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@ -0,0 +1,12 @@
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atom=$1
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mol=${atom}2
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file=$2
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Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
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Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
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Eatom=-${Eatom}
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Emol=-${Emol}
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echo $Eatom $Emol
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de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
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echo $de
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68
Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
Normal file
68
Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6585367019
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BeH -15.2341631887
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C -37.8199644218
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C2H2 -77.2536034648
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C2H4 -78.5063388768
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C2H6 -79.7420475112
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CH -38.4469477581
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CH2_1A1 -39.0957974576
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CH2_3B1 -39.1111682586
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CH3 -39.7931657917
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CH3Cl -499.848610192
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CH4 -40.4701938959
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CN -92.6383412936
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CO -113.219990032
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CO2 -188.414953203
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CS -435.979479227
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Cl -459.923990294
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Cl2 -919.920802819
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ClF -559.638071765
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ClO -534.99896492
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F -99.6401033297
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F2 -199.326292716
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H -0.49927840342
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H2CO -114.393359656
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H2O -76.3495228696
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H2O2 -151.400630931
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H2S -399.179266256
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H3COH -115.60443958
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H3CSH -438.446712252
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HCN -93.3427418007
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HCO -113.745130228
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HCl -460.585661739
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HF -100.349637421
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HOCl -535.660737039
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Li -7.4690972535
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Li2 -14.9761774069
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LiF -107.315966549
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LiH -8.0566869146
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Mg -199.897883157
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N -54.5486101657
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N2 -109.439416962
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N2H4 -111.753525346
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NH -55.171320476
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NH2 -55.8210126465
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NH3 -56.4976254753
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NO -129.77628011
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Na -162.101631346
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Na2 -324.22916976
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NaCl -622.172648605
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O -75.0012773026
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O2 -150.177725434
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OH -75.6599267096
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P -341.073399372
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P2 -682.307856357
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PH2 -342.302904125
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PH3 -342.936477625
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S -397.903573527
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S2 -795.946851978
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SO -473.066976568
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SO2 -548.225397742
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Si -289.186543405
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Si2 -578.477954327
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Si2H6 -582.183474712
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SiH2_1A1 nan
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SiH2_3B1 nan
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SiH3 -291.031621264
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SiH4 -291.680851173
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SiO -364.458391562
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68
Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
Normal file
68
Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6585367019
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BeH -15.2341631887
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C -37.7787255617
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C2H2 -77.1739887089
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C2H4 -78.4268831456
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C2H6 -79.6630001365
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CH -38.4065167259
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CH2_1A1 -39.0558719121
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CH2_3B1 -39.0709621898
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CH3 -39.7534788833
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CH3Cl -499.542510012
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CH4 -40.4308451649
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CN -92.557074026
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CO -113.138175139
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CO2 -188.292464324
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CS -435.675786109
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Cl -459.656784342
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Cl2 -919.387152184
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ClF -559.329624267
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ClO -534.690547417
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F -99.5980833837
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F2 -199.242631713
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H -0.49927840342
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H2CO -114.312315141
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H2O -76.3081569932
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H2O2 -151.317714117
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H2S -398.916836635
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H3COH -115.523652729
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H3CSH -438.144524263
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HCN -93.2619836772
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HCO -113.66367518
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HCl -460.319359559
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HF -100.307849803
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HOCl -535.352681707
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Li -7.4690972535
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Li2 -14.9761774069
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LiF -107.274265245
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LiH -8.0566869146
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Mg -199.856082685
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N -54.5063334836
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N2 -109.357413837
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N2H4 -111.67224306
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NH -55.129840677
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NH2 -55.7801325405
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NH3 -56.4571223616
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NO -129.69367951
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Na -162.059382352
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Na2 -324.144663085
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NaCl -621.863962383
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O -74.9590360848
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O2 -150.094389957
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OH -75.6182614555
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P -340.811890045
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P2 -681.787574076
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PH2 -342.043367148
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PH3 -342.677813258
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S -397.6392454
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S2 -795.419667052
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SO -472.762245818
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SO2 -547.881152702
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Si -288.92821963
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Si2 -577.962828396
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Si2H6 -581.672073051
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SiH2_1A1 nan
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SiH2_3B1 nan
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SiH3 -290.775315479
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SiH4 -291.425309549
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SiO -364.159671707
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68
Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
Normal file
68
Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6547566354
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BeH -15.2300587419
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C -37.8158534001
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C2H2 -77.2536825651
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C2H4 -78.5059101577
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C2H6 -79.7410424368
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CH -38.4444285922
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CH2_1A1 -39.0944177183
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CH2_3B1 -39.108620612
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CH3 -39.7918038519
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CH3Cl -499.913354805
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CH4 -40.4694910055
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CN -92.6404320878
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CO -113.227175937
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CO2 -188.430842403
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CS -436.037578842
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Cl -459.987371058
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Cl2 -920.051091782
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ClF -559.715190122
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ClO -535.069824591
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F -99.6498610963
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F2 -199.349431584
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H -0.49927840342
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H2CO -114.400628017
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H2O -76.3563792912
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H2O2 -151.413991663
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H2S -399.236836958
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H3COH -115.611243783
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H3CSH -438.504233159
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HCN -93.3461993573
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HCO -113.751684801
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HCl -460.650456332
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HF -100.36177463
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HOCl -535.732644864
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Li -7.4657074109
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Li2 -14.9687869694
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LiF -107.323254303
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LiH -8.0521009602
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Mg -199.934321462
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N -54.545274297
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N2 -109.446498175
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N2H4 -111.75908567
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NH -55.1705547971
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NH2 -55.8222055064
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NH3 -56.5001901425
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NO -129.785471893
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Na -162.132745985
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Na2 -324.29111598
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NaCl -622.267310164
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O -75.0038329071
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O2 -150.188981159
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OH -75.6649212788
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P -341.122544585
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P2 -682.412346775
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PH2 -342.353497031
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PH3 -342.987610922
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S -397.958959803
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S2 -796.062062335
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SO -473.130759998
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SO2 -548.299886885
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Si -289.231361302
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Si2 -578.56994727
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Si2H6 -582.275150219
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SiH2_1A1 nan
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SiH2_3B1 nan
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SiH3 -291.076775109
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SiH4 -291.726186439
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SiO -364.511671407
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68
Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
Normal file
68
Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6547566354
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BeH -15.2300587419
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C -37.7757651496
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C2H2 -77.1758679532
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C2H4 -78.428323527
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C2H6 -79.6637996171
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CH -38.4051152543
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CH2_1A1 -39.0555383975
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CH2_3B1 -39.0693215077
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CH3 -39.7530189089
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CH3Cl -499.542753959
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CH4 -40.4309814179
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CN -92.560705507
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CO -113.146526768
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CO2 -188.309366896
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CS -435.675026159
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Cl -459.654858019
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Cl2 -919.386624511
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ClF -559.341500365
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ClO -534.695961415
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F -99.6078818509
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F2 -199.265939333
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H -0.49927840342
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H2CO -114.320577914
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H2O -76.3151433077
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H2O2 -151.33130931
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H2S -398.914357262
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H3COH -115.531515605
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H3CSH -438.142999213
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HCN -93.2666626058
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HCO -113.671366935
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HCl -460.318663774
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HF -100.32026148
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HOCl -535.359284328
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Li -7.4657074109
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Li2 -14.9687869694
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LiF -107.281890873
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LiH -8.0521009602
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Mg -199.905632425
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N -54.5026215
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N2 -109.365262933
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N2H4 -111.678653256
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NH -55.1291691371
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NH2 -55.781617533
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NH3 -56.4600254032
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NO -129.703403381
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Na -162.103959558
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Na2 -324.233410056
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NaCl -621.90676827
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O -74.9612424273
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O2 -150.105842245
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OH -75.623249912
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P -340.807100209
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P2 -681.783544583
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PH2 -342.03957117
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PH3 -342.674309216
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S -397.635012362
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S2 -795.415505164
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SO -472.766361685
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SO2 -547.895789242
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Si -288.924775313
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Si2 -577.957798579
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Si2H6 -581.665435081
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SiH2_1A1 nan
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SiH2_3B1 nan
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SiH3 -290.771528374
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SiH4 -291.421421968
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SiO -364.164148528
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68
Big_data/Mixed_core/vdz/data_CC_vdz
Normal file
68
Big_data/Mixed_core/vdz/data_CC_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.617407091
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BeH -15.189023417
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C -37.760324327
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C2H2 -77.108707577
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C2H4 -78.354582318
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C2H6 -79.582627286
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CH -38.379911849
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CH2_1A1 -39.022428864
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CH2_3B1 -39.041486776
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CH3 -39.715947366
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CH3Cl -499.44005433
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CH4 -40.387265518
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CN -92.490344174
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CO -113.05456271
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CO2 -188.14771875
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CS -435.60464203
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Cl -459.59885015
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Cl2 -919.26390611
|
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ClF -559.19399877
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ClO -534.57410732
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F -99.527540939
|
||||
F2 -199.09605301
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||||
H -0.49927840342
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||||
H2CO -114.21852437
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H2O -76.241194921
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H2O2 -151.19371085
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H2S -398.8650923
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H3COH -115.42046104
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H3CSH -438.05495117
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HCN -93.188167617
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HCO -113.57595116
|
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HCl -460.25461199
|
||||
HF -100.22815608
|
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HOCl -535.22898901
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Li -7.4326375328
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Li2 -14.901426259
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LiF -107.15527695
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LiH -8.0147734794
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Mg -199.64469782
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N -54.478432936
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N2 -109.27547265
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N2H4 -111.57050241
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NH -55.091448548
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NH2 -55.732869714
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NH3 -56.402462813
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NO -129.59804235
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Na -161.85421262
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Na2 -323.7333739
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NaCl -621.58966258
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O -74.90989012
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O2 -149.98528959
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OH -75.559315945
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P -340.79132503
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P2 -681.72398707
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PH2 -342.0085528
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PH3 -342.63762418
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S -397.6004987
|
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S2 -795.33090904
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SO -472.66249747
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SO2 -547.7167092
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Si -288.91503251
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Si2 -577.92718865
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Si2H6 -581.61107115
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SiH2_1A1 -290.1374325
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SiH2_3B1 -290.10776142
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SiH3 -290.74824476
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SiH4 -291.39270607
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SiO -364.08048254
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49
Big_data/Mixed_core/vdz/produce_data_DFT.py
Executable file
49
Big_data/Mixed_core/vdz/produce_data_DFT.py
Executable file
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@ -0,0 +1,49 @@
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#!/usr/bin/env python2
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import sys
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|
||||
basis = sys.argv[1]
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||||
|
||||
filecc = "data_CC_"+basis+"_g09"
|
||||
fileLDA = "data_LDA_"+basis
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||||
filePBE = "data_PBE_"+basis
|
||||
|
||||
cc = []
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LDA_ful = []
|
||||
LDA_val = []
|
||||
PBE_ful = []
|
||||
PBE_val = []
|
||||
system = []
|
||||
|
||||
with open(filecc, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
system.append(a[0])
|
||||
b = a[1].replace("D","E")
|
||||
cc.append(float(b))
|
||||
|
||||
with open(fileLDA, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
LDA_ful.append(float(a[1]))
|
||||
LDA_val.append(float(a[2]))
|
||||
|
||||
with open(filePBE, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
PBE_ful.append(float(a[1]))
|
||||
PBE_val.append(float(a[2]))
|
||||
|
||||
file_output_cc = open("data_CC_"+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_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
|
||||
icount = 0
|
||||
for e in cc:
|
||||
file_output_cc.write(system[icount]+' '+str(e) +'\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_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
|
||||
icount += 1
|
||||
12
Big_data/Mixed_core/vdz/script.sh
Executable file
12
Big_data/Mixed_core/vdz/script.sh
Executable file
|
|
@ -0,0 +1,12 @@
|
|||
|
||||
atom=$1
|
||||
mol=${atom}2
|
||||
file=$2
|
||||
|
||||
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
|
||||
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
|
||||
Eatom=-${Eatom}
|
||||
Emol=-${Emol}
|
||||
echo $Eatom $Emol
|
||||
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
|
||||
echo $de
|
||||
68
Big_data/Mixed_core/vqz/data_CC+LDA_ful_vqz
Normal file
68
Big_data/Mixed_core/vqz/data_CC+LDA_ful_vqz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.662686488
|
||||
BeH -15.2436640519
|
||||
C -37.8120556572
|
||||
C2H2 -77.2645132836
|
||||
C2H4 -78.5170444615
|
||||
C2H6 -79.7543383041
|
||||
CH -38.4453161742
|
||||
CH2_1A1 -39.0991049763
|
||||
CH2_3B1 -39.1135635261
|
||||
CH3 -39.7997592401
|
||||
CH3Cl -499.865577237
|
||||
CH4 -40.4788357257
|
||||
CN -92.6493321793
|
||||
CO -113.250907674
|
||||
CO2 -188.483726101
|
||||
CS -435.976957167
|
||||
Cl -459.927370641
|
||||
Cl2 -919.945492944
|
||||
ClF -559.713262329
|
||||
ClO -535.052534009
|
||||
F -99.6897806612
|
||||
F2 -199.439403821
|
||||
H -0.499945568583
|
||||
H2CO -114.432411761
|
||||
H2O -76.3962489657
|
||||
H2O2 -151.48027065
|
||||
H2S -399.184867929
|
||||
H3COH -115.652916854
|
||||
H3CSH -438.458267
|
||||
HCN -93.3597730217
|
||||
HCO -113.780853936
|
||||
HCl -460.596693114
|
||||
HF -100.414424453
|
||||
HOCl -535.715316054
|
||||
Li -7.4729898941
|
||||
Li2 -14.9856003404
|
||||
LiF -107.384740804
|
||||
LiH -8.0657308653
|
||||
Mg -199.906189755
|
||||
N -54.5520744886
|
||||
N2 -109.465831839
|
||||
N2H4 -111.798645747
|
||||
NH -55.1836172892
|
||||
NH2 -55.8412546808
|
||||
NH3 -56.5245371257
|
||||
NO -129.820281734
|
||||
Na -162.104026344
|
||||
Na2 -324.240574584
|
||||
NaCl -622.188243868
|
||||
O -75.0269460083
|
||||
O2 -150.243421257
|
||||
OH -75.6967816327
|
||||
P -341.051275938
|
||||
P2 -682.283865782
|
||||
PH2 -342.29431327
|
||||
PH3 -342.93274378
|
||||
S -397.895429316
|
||||
S2 -795.950300992
|
||||
SO -473.116964771
|
||||
SO2 -548.348078891
|
||||
Si -289.161752541
|
||||
Si2 -578.441958188
|
||||
Si2H6 -582.166573817
|
||||
SiH2_1A1 -290.398427723
|
||||
SiH2_3B1 -290.365368097
|
||||
SiH3 -291.020646571
|
||||
SiH4 -291.673261662
|
||||
SiO -364.49029006
|
||||
68
Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz
Normal file
68
Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.662686488
|
||||
BeH -15.2436640519
|
||||
C -37.7903015572
|
||||
C2H2 -77.2229699446
|
||||
C2H4 -78.4759811186
|
||||
C2H6 -79.7138813136
|
||||
CH -38.4240049537
|
||||
CH2_1A1 -39.0782019744
|
||||
CH2_3B1 -39.0926897723
|
||||
CH3 -39.7792759268
|
||||
CH3Cl -499.629188749
|
||||
CH4 -40.4587224952
|
||||
CN -92.6073556142
|
||||
CO -113.209126105
|
||||
CO2 -188.421850882
|
||||
CS -435.73879489
|
||||
Cl -459.710577606
|
||||
Cl2 -919.512836715
|
||||
ClF -559.476720446
|
||||
ClO -534.815614092
|
||||
F -99.6693099786
|
||||
F2 -199.398734576
|
||||
H -0.499945568583
|
||||
H2CO -114.391289172
|
||||
H2O -76.3758307346
|
||||
H2O2 -151.439217729
|
||||
H2S -398.968625006
|
||||
H3COH -115.612216452
|
||||
H3CSH -438.221837053
|
||||
HCN -93.3182277754
|
||||
HCO -113.739367062
|
||||
HCl -460.380573
|
||||
HF -100.394172299
|
||||
HOCl -535.478590198
|
||||
Li -7.4729898941
|
||||
Li2 -14.9856003404
|
||||
LiF -107.364377001
|
||||
LiH -8.0657308653
|
||||
Mg -199.865377077
|
||||
N -54.531155043
|
||||
N2 -109.424333302
|
||||
N2H4 -111.758075821
|
||||
NH -55.1627907304
|
||||
NH2 -55.8207411424
|
||||
NH3 -56.5043736915
|
||||
NO -129.778811274
|
||||
Na -162.062770135
|
||||
Na2 -324.158689398
|
||||
NaCl -621.9308218
|
||||
O -75.0059738443
|
||||
O2 -150.201948515
|
||||
OH -75.6760799239
|
||||
P -340.832989444
|
||||
P2 -681.849095611
|
||||
PH2 -342.077486761
|
||||
PH3 -342.716635464
|
||||
S -397.677861967
|
||||
S2 -795.51662401
|
||||
SO -472.879560449
|
||||
SO2 -548.091184451
|
||||
Si -288.940640914
|
||||
Si2 -578.001020699
|
||||
Si2H6 -581.732398849
|
||||
SiH2_1A1 -290.184089506
|
||||
SiH2_3B1 -290.151299569
|
||||
SiH3 -290.802919716
|
||||
SiH4 -291.456755069
|
||||
SiO -364.249874123
|
||||
68
Big_data/Mixed_core/vqz/data_CC+PBE_ful_vqz
Normal file
68
Big_data/Mixed_core/vqz/data_CC+PBE_ful_vqz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6636406321
|
||||
BeH -15.2444927852
|
||||
C -37.8146896698
|
||||
C2H2 -77.2698260558
|
||||
C2H4 -78.5225013812
|
||||
C2H6 -79.7596665605
|
||||
CH -38.4479544816
|
||||
CH2_1A1 -39.1017491371
|
||||
CH2_3B1 -39.1162698283
|
||||
CH3 -39.8024710288
|
||||
CH3Cl -499.93913389
|
||||
CH4 -40.4814973171
|
||||
CN -92.65590262
|
||||
CO -113.258969155
|
||||
CO2 -188.496975826
|
||||
CS -436.044905746
|
||||
Cl -459.998174026
|
||||
Cl2 -920.087170711
|
||||
ClF -559.791265738
|
||||
ClO -535.128648092
|
||||
F -99.6968585535
|
||||
F2 -199.453705415
|
||||
H -0.499945568583
|
||||
H2CO -114.440395944
|
||||
H2O -76.4013696757
|
||||
H2O2 -151.490570217
|
||||
H2S -399.250113607
|
||||
H3COH -115.660749803
|
||||
H3CSH -438.526152292
|
||||
HCN -93.3663477935
|
||||
HCO -113.788829768
|
||||
HCl -460.667628663
|
||||
HF -100.421469629
|
||||
HOCl -535.791357857
|
||||
Li -7.4727334059
|
||||
Li2 -14.9852748866
|
||||
LiF -107.391389835
|
||||
LiH -8.065506789
|
||||
Mg -199.949136907
|
||||
N -54.5558558694
|
||||
N2 -109.473747596
|
||||
N2H4 -111.80622299
|
||||
NH -55.1873967338
|
||||
NH2 -55.8450383488
|
||||
NH3 -56.5283217195
|
||||
NO -129.82942055
|
||||
Na -162.138817783
|
||||
Na2 -324.311295169
|
||||
NaCl -622.293963649
|
||||
O -75.0320417464
|
||||
O2 -150.253690951
|
||||
OH -75.7018949977
|
||||
P -341.111091555
|
||||
P2 -682.403634969
|
||||
PH2 -342.354431719
|
||||
PH3 -342.99303641
|
||||
S -397.960397914
|
||||
S2 -796.080415374
|
||||
SO -473.187234064
|
||||
SO2 -548.42383432
|
||||
Si -289.215752971
|
||||
Si2 -578.550180906
|
||||
Si2H6 -582.277155794
|
||||
SiH2_1A1 -290.454625564
|
||||
SiH2_3B1 -290.421688068
|
||||
SiH3 -291.075789058
|
||||
SiH4 -291.728773467
|
||||
SiO -364.549914792
|
||||
68
Big_data/Mixed_core/vqz/data_CC+PBE_val_vqz
Normal file
68
Big_data/Mixed_core/vqz/data_CC+PBE_val_vqz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6636406321
|
||||
BeH -15.2444927852
|
||||
C -37.7895107767
|
||||
C2H2 -77.2211815538
|
||||
C2H4 -78.4741370635
|
||||
C2H6 -79.7119135999
|
||||
CH -38.4231680789
|
||||
CH2_1A1 -39.0773091924
|
||||
CH2_3B1 -39.0918087701
|
||||
CH3 -39.7783261357
|
||||
CH3Cl -499.626025727
|
||||
CH4 -40.4577026165
|
||||
CN -92.6054437281
|
||||
CO -113.207202894
|
||||
CO2 -188.418613963
|
||||
CS -435.736202869
|
||||
Cl -459.708399325
|
||||
Cl2 -919.508460146
|
||||
ClF -559.473538723
|
||||
ClO -534.812191903
|
||||
F -99.6682268393
|
||||
F2 -199.396754806
|
||||
H -0.499945568583
|
||||
H2CO -114.389170123
|
||||
H2O -76.3744618507
|
||||
H2O2 -151.436604043
|
||||
H2S -398.966741848
|
||||
H3COH -115.609930092
|
||||
H3CSH -438.218960847
|
||||
HCN -93.3162589218
|
||||
HCO -113.737317579
|
||||
HCl -460.378407017
|
||||
HF -100.393074022
|
||||
HOCl -535.475106813
|
||||
Li -7.4727334059
|
||||
Li2 -14.9852748866
|
||||
LiF -107.362906847
|
||||
LiH -8.065506789
|
||||
Mg -199.918281756
|
||||
N -54.5298704403
|
||||
N2 -109.422257595
|
||||
N2H4 -111.7555804
|
||||
NH -55.1615686198
|
||||
NH2 -55.8194972134
|
||||
NH3 -56.5030781454
|
||||
NO -129.776525823
|
||||
Na -162.109339094
|
||||
Na2 -324.250920321
|
||||
NaCl -621.974898246
|
||||
O -75.0045961399
|
||||
O2 -150.199370229
|
||||
OH -75.6747297057
|
||||
P -340.831727595
|
||||
P2 -681.846250606
|
||||
PH2 -342.076124088
|
||||
PH3 -342.715230827
|
||||
S -397.675979946
|
||||
S2 -795.512823305
|
||||
SO -472.876439821
|
||||
SO2 -548.086973584
|
||||
Si -288.939851306
|
||||
Si2 -577.999209079
|
||||
Si2H6 -581.73035919
|
||||
SiH2_1A1 -290.18335937
|
||||
SiH2_3B1 -290.150598809
|
||||
SiH3 -290.80199844
|
||||
SiH4 -291.45576223
|
||||
SiO -364.247592791
|
||||
68
Big_data/Mixed_core/vqz/data_CC_vqz
Normal file
68
Big_data/Mixed_core/vqz/data_CC_vqz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.640082993
|
||||
BeH -15.22117405
|
||||
C -37.786447705
|
||||
C2H2 -77.209206009
|
||||
C2H4 -78.461619409
|
||||
C2H6 -79.698640985
|
||||
CH -38.418706669
|
||||
CH2_1A1 -39.071754359
|
||||
CH2_3B1 -39.087257474
|
||||
CH3 -39.772407249
|
||||
CH3Cl -499.60292293
|
||||
CH4 -40.450848876
|
||||
CN -92.591638542
|
||||
CO -113.18790475
|
||||
CO2 -188.38456325
|
||||
CS -435.71976695
|
||||
Cl -459.69324757
|
||||
Cl2 -919.47564418
|
||||
ClF -559.43785629
|
||||
ClO -534.78272671
|
||||
F -99.650199433
|
||||
F2 -199.35854395
|
||||
H -0.499945568583
|
||||
H2CO -114.36884198
|
||||
H2O -76.359763143
|
||||
H2O2 -151.40815198
|
||||
H2S -398.95549506
|
||||
H3COH -115.58880806
|
||||
H3CSH -438.2009784
|
||||
HCN -93.301254992
|
||||
HCO -113.71787862
|
||||
HCl -460.36210782
|
||||
HF -100.37316856
|
||||
HOCl -535.44450122
|
||||
Li -7.4498272713
|
||||
Li2 -14.940903058
|
||||
LiF -107.31982189
|
||||
LiH -8.0425827663
|
||||
Mg -199.67976443
|
||||
N -54.524683358
|
||||
N2 -109.40438477
|
||||
N2H4 -111.73585974
|
||||
NH -55.154450368
|
||||
NH2 -55.810717987
|
||||
NH3 -56.492989182
|
||||
NO -129.7545184
|
||||
Na -161.87085496
|
||||
Na2 -323.7807298
|
||||
NaCl -621.72064831
|
||||
O -74.993456741
|
||||
O2 -150.17356212
|
||||
OH -75.661553971
|
||||
P -340.82784835
|
||||
P2 -681.83204008
|
||||
PH2 -342.06968958
|
||||
PH3 -342.70793893
|
||||
S -397.66701064
|
||||
S2 -795.49120287
|
||||
SO -472.85245443
|
||||
SO2 -548.04663959
|
||||
Si -288.9375489
|
||||
Si2 -577.99220369
|
||||
Si2H6 -581.72021928
|
||||
SiH2_1A1 -290.17997596
|
||||
SiH2_3B1 -290.14781856
|
||||
SiH3 -290.79780777
|
||||
SiH4 -291.45070837
|
||||
SiO -364.22905944
|
||||
49
Big_data/Mixed_core/vqz/produce_data_DFT.py
Executable file
49
Big_data/Mixed_core/vqz/produce_data_DFT.py
Executable file
|
|
@ -0,0 +1,49 @@
|
|||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
|
||||
basis = sys.argv[1]
|
||||
|
||||
filecc = "data_CC_"+basis+"_g09"
|
||||
fileLDA = "data_LDA_"+basis
|
||||
filePBE = "data_PBE_"+basis
|
||||
|
||||
cc = []
|
||||
LDA_ful = []
|
||||
LDA_val = []
|
||||
PBE_ful = []
|
||||
PBE_val = []
|
||||
system = []
|
||||
|
||||
with open(filecc, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
system.append(a[0])
|
||||
b = a[1].replace("D","E")
|
||||
cc.append(float(b))
|
||||
|
||||
with open(fileLDA, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
LDA_ful.append(float(a[1]))
|
||||
LDA_val.append(float(a[2]))
|
||||
|
||||
with open(filePBE, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
PBE_ful.append(float(a[1]))
|
||||
PBE_val.append(float(a[2]))
|
||||
|
||||
file_output_cc = open("data_CC_"+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_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
|
||||
icount = 0
|
||||
for e in cc:
|
||||
file_output_cc.write(system[icount]+' '+str(e) +'\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_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
|
||||
icount += 1
|
||||
12
Big_data/Mixed_core/vqz/script.sh
Executable file
12
Big_data/Mixed_core/vqz/script.sh
Executable file
|
|
@ -0,0 +1,12 @@
|
|||
|
||||
atom=$1
|
||||
mol=${atom}2
|
||||
file=$2
|
||||
|
||||
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
|
||||
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
|
||||
Eatom=-${Eatom}
|
||||
Emol=-${Emol}
|
||||
echo $Eatom $Emol
|
||||
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
|
||||
echo $de
|
||||
68
Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6565890978
|
||||
BeH -15.2362237609
|
||||
C -37.8207903811
|
||||
C2H2 -77.2721155761
|
||||
C2H4 -78.5248256147
|
||||
C2H6 -79.7622117035
|
||||
CH -38.451780632
|
||||
CH2_1A1 -39.104198016
|
||||
CH2_3B1 -39.1185646876
|
||||
CH3 -39.8040405376
|
||||
CH3Cl -499.88292614
|
||||
CH4 -40.4828206856
|
||||
CN -92.6584096714
|
||||
CO -113.256690548
|
||||
CO2 -188.48721834
|
||||
CS -435.996921225
|
||||
Cl -459.943357339
|
||||
Cl2 -919.972652236
|
||||
ClF -559.72151442
|
||||
ClO -535.065717608
|
||||
F -99.6873934684
|
||||
F2 -199.432162449
|
||||
H -0.499809811302
|
||||
H2CO -114.435972479
|
||||
H2O -76.3940812551
|
||||
H2O2 -151.479460079
|
||||
H2S -399.197911401
|
||||
H3COH -115.655313879
|
||||
H3CSH -438.475197052
|
||||
HCN -93.3670800323
|
||||
HCO -113.785239158
|
||||
HCl -460.610476174
|
||||
HF -100.408626632
|
||||
HOCl -535.728104344
|
||||
Li -7.4713065405
|
||||
Li2 -14.9815014356
|
||||
LiF -107.375598934
|
||||
LiH -8.0633701183
|
||||
Mg -199.903988539
|
||||
N -54.5594959435
|
||||
N2 -109.472676999
|
||||
N2H4 -111.802491405
|
||||
NH -55.1885846077
|
||||
NH2 -55.8442392523
|
||||
NH3 -56.5259034202
|
||||
NO -129.824467421
|
||||
Na -162.104742749
|
||||
Na2 -324.236810896
|
||||
NaCl -622.200677944
|
||||
O -75.0299587082
|
||||
O2 -150.244445013
|
||||
OH -75.6969456514
|
||||
P -341.066439297
|
||||
P2 -682.306884696
|
||||
PH2 -342.305209251
|
||||
PH3 -342.94190673
|
||||
S -397.912946
|
||||
S2 -795.978757629
|
||||
SO -473.129635107
|
||||
SO2 -548.35196531
|
||||
Si -289.167756703
|
||||
Si2 -578.450188318
|
||||
Si2H6 -582.168592009
|
||||
SiH2_1A1 nan
|
||||
SiH2_3B1 nan
|
||||
SiH3 -291.022732851
|
||||
SiH4 -291.674285408
|
||||
SiO -364.492368332
|
||||
68
Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6565890978
|
||||
BeH -15.2362237609
|
||||
C -37.7888892892
|
||||
C2H2 -77.215991845
|
||||
C2H4 -78.4692337595
|
||||
C2H6 -79.7074825752
|
||||
CH -38.421616945
|
||||
CH2_1A1 -39.0751920602
|
||||
CH2_3B1 -39.0898235194
|
||||
CH3 -39.7761509683
|
||||
CH3Cl -499.615194937
|
||||
CH4 -40.4555721629
|
||||
CN -92.5984291569
|
||||
CO -113.19605254
|
||||
CO2 -188.397776804
|
||||
CS -435.72808035
|
||||
Cl -459.702093487
|
||||
Cl2 -919.491717035
|
||||
ClF -559.449518306
|
||||
ClO -534.793705129
|
||||
F -99.6553479281
|
||||
F2 -199.368893925
|
||||
H -0.499809811302
|
||||
H2CO -114.377456206
|
||||
H2O -76.3635997532
|
||||
H2O2 -151.417907913
|
||||
H2S -398.960173849
|
||||
H3COH -115.597455233
|
||||
H3CSH -438.209981023
|
||||
HCN -93.3089477974
|
||||
HCO -113.725596775
|
||||
HCl -460.370155089
|
||||
HF -100.377402339
|
||||
HOCl -535.456870137
|
||||
Li -7.4713065405
|
||||
Li2 -14.9815014356
|
||||
LiF -107.344286946
|
||||
LiH -8.0633701183
|
||||
Mg -199.862556215
|
||||
N -54.527140724
|
||||
N2 -109.41257539
|
||||
N2H4 -111.743919669
|
||||
NH -55.1576150027
|
||||
NH2 -55.8142825266
|
||||
NH3 -56.4968990951
|
||||
NO -129.763141803
|
||||
Na -162.063397678
|
||||
Na2 -324.154163636
|
||||
NaCl -621.919040488
|
||||
O -74.9976750277
|
||||
O2 -150.182069721
|
||||
OH -75.6656816882
|
||||
P -340.83098913
|
||||
P2 -681.839013734
|
||||
PH2 -342.072103069
|
||||
PH3 -342.710088288
|
||||
S -397.672990012
|
||||
S2 -795.501286669
|
||||
SO -472.85967907
|
||||
SO2 -548.052914466
|
||||
Si -288.939308181
|
||||
Si2 -577.995290413
|
||||
Si2H6 -581.720537864
|
||||
SiH2_1A1 nan
|
||||
SiH2_3B1 nan
|
||||
SiH3 -290.797483785
|
||||
SiH4 -291.450471459
|
||||
SiO -364.233727059
|
||||
68
Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6563207949
|
||||
BeH -15.2360381994
|
||||
C -37.8218407258
|
||||
C2H2 -77.275798016
|
||||
C2H4 -78.5281206547
|
||||
C2H6 -79.7650862191
|
||||
CH -38.453250751
|
||||
CH2_1A1 -39.1057598412
|
||||
CH2_3B1 -39.1198997069
|
||||
CH3 -39.8053175202
|
||||
CH3Cl -499.952085882
|
||||
CH4 -40.4840072542
|
||||
CN -92.664004685
|
||||
CO -113.265044948
|
||||
CO2 -188.501814572
|
||||
CS -436.061032191
|
||||
Cl -460.010562556
|
||||
Cl2 -920.107950823
|
||||
ClF -559.798076716
|
||||
ClO -535.138829715
|
||||
F -99.6956074208
|
||||
F2 -199.449692548
|
||||
H -0.499809811302
|
||||
H2CO -114.443772485
|
||||
H2O -76.3996349233
|
||||
H2O2 -151.490701544
|
||||
H2S -399.259519992
|
||||
H3COH -115.662539382
|
||||
H3CSH -438.538417216
|
||||
HCN -93.3728548349
|
||||
HCO -113.79314435
|
||||
HCl -460.677969452
|
||||
HF -100.417393963
|
||||
HOCl -535.801363051
|
||||
Li -7.4699242911
|
||||
Li2 -14.9786164102
|
||||
LiF -107.382493862
|
||||
LiH -8.0617668738
|
||||
Mg -199.944530363
|
||||
N -54.5614579259
|
||||
N2 -109.480389512
|
||||
N2H4 -111.80913686
|
||||
NH -55.1911727085
|
||||
NH2 -55.847184757
|
||||
NH3 -56.5290167626
|
||||
NO -129.833839957
|
||||
Na -162.138964357
|
||||
Na2 -324.305615978
|
||||
NaCl -622.301870643
|
||||
O -75.0344672523
|
||||
O2 -150.255248645
|
||||
OH -75.7021061235
|
||||
P -341.122476902
|
||||
P2 -682.420236206
|
||||
PH2 -342.361556028
|
||||
PH3 -342.998357335
|
||||
S -397.974048557
|
||||
S2 -796.102138297
|
||||
SO -473.196832226
|
||||
SO2 -548.426113136
|
||||
Si -289.218540101
|
||||
Si2 -578.552023372
|
||||
Si2H6 -582.27054397
|
||||
SiH2_1A1 nan
|
||||
SiH2_3B1 nan
|
||||
SiH3 -291.073722678
|
||||
SiH4 -291.725266201
|
||||
SiO -364.54910085
|
||||
68
Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6563207949
|
||||
BeH -15.2360381994
|
||||
C -37.7871657685
|
||||
C2H2 -77.2133682863
|
||||
C2H4 -78.4662376589
|
||||
C2H6 -79.7040295728
|
||||
CH -38.4200317979
|
||||
CH2_1A1 -39.0735934937
|
||||
CH2_3B1 -39.0880341341
|
||||
CH3 -39.7743452205
|
||||
CH3Cl -499.611004262
|
||||
CH4 -40.4536787137
|
||||
CN -92.5961609393
|
||||
CO -113.194886501
|
||||
CO2 -188.396228698
|
||||
CS -435.72464767
|
||||
Cl -459.699260856
|
||||
Cl2 -919.486768636
|
||||
ClF -559.447956096
|
||||
ClO -534.790570707
|
||||
F -99.655846035
|
||||
F2 -199.370844214
|
||||
H -0.499809811302
|
||||
H2CO -114.375705682
|
||||
H2O -76.3627943382
|
||||
H2O2 -151.416594423
|
||||
H2S -398.957287958
|
||||
H3COH -115.595169358
|
||||
H3CSH -438.205554444
|
||||
HCN -93.3066885007
|
||||
HCO -113.723964507
|
||||
HCl -460.36748364
|
||||
HF -100.378244319
|
||||
HOCl -535.453744815
|
||||
Li -7.4699242911
|
||||
Li2 -14.9786164102
|
||||
LiF -107.34331009
|
||||
LiH -8.0617668738
|
||||
Mg -199.91447826
|
||||
N -54.5247953983
|
||||
N2 -109.410798056
|
||||
N2H4 -111.740843972
|
||||
NH -55.1556004325
|
||||
NH2 -55.8124716415
|
||||
NH3 -56.4951553971
|
||||
NO -129.761569182
|
||||
Na -162.109243109
|
||||
Na2 -324.245837229
|
||||
NaCl -621.961720278
|
||||
O -74.9962083081
|
||||
O2 -150.180471415
|
||||
OH -75.6646482093
|
||||
P -340.828435149
|
||||
P2 -681.834831794
|
||||
PH2 -342.069521909
|
||||
PH3 -342.707442804
|
||||
S -397.669917591
|
||||
S2 -795.496119447
|
||||
SO -472.856431427
|
||||
SO2 -548.050155508
|
||||
Si -288.937597939
|
||||
Si2 -577.991999252
|
||||
Si2H6 -581.71636488
|
||||
SiH2_1A1 nan
|
||||
SiH2_3B1 nan
|
||||
SiH3 -290.795429838
|
||||
SiH4 -291.44825893
|
||||
SiO -364.231443471
|
||||
68
Big_data/Mixed_core/vtz/data_CC_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_CC_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.623790138
|
||||
BeH -15.202843607
|
||||
C -37.780672288
|
||||
C2H2 -77.187424777
|
||||
C2H4 -78.438651809
|
||||
C2H6 -79.674403076
|
||||
CH -38.410308029
|
||||
CH2_1A1 -39.061274557
|
||||
CH2_3B1 -39.077790529
|
||||
CH3 -39.760940464
|
||||
CH3Cl -499.56590421
|
||||
CH4 -40.43807905
|
||||
CN -92.56738168
|
||||
CO -113.15552855
|
||||
CO2 -188.32717173
|
||||
CS -435.69269106
|
||||
Cl -459.67175706
|
||||
Cl2 -919.42662216
|
||||
ClF -559.37982069
|
||||
ClO -534.73433032
|
||||
F -99.620306531
|
||||
F2 -199.29566025
|
||||
H -0.499809811302
|
||||
H2CO -114.33367415
|
||||
H2O -76.33220144
|
||||
H2O2 -151.35850867
|
||||
H2S -398.93538128
|
||||
H3COH -115.5507083
|
||||
H3CSH -438.16891028
|
||||
HCN -93.275068419
|
||||
HCO -113.6840405
|
||||
HCl -460.33719189
|
||||
HF -100.33835076
|
||||
HOCl -535.39466875
|
||||
Li -7.4460657819
|
||||
Li2 -14.930948732
|
||||
LiF -107.27846722
|
||||
LiH -8.0366472499
|
||||
Mg -199.6660607
|
||||
N -54.514566274
|
||||
N2 -109.37387164
|
||||
N2H4 -111.69862476
|
||||
NH -55.140575957
|
||||
NH2 -55.793569123
|
||||
NH3 -56.473175905
|
||||
NO -129.71694091
|
||||
Na -161.86981399
|
||||
Na2 -323.76908346
|
||||
NaCl -621.69045136
|
||||
O -74.973856232
|
||||
O2 -150.12866633
|
||||
OH -75.637659905
|
||||
P -340.82095217
|
||||
P2 -681.807061
|
||||
PH2 -342.05649591
|
||||
PH3 -342.69244896
|
||||
S -397.65326254
|
||||
S2 -795.45520243
|
||||
SO -472.80969666
|
||||
SO2 -547.97085254
|
||||
Si -288.93303775
|
||||
Si2 -577.97799428
|
||||
Si2H6 -581.69482092
|
||||
SiH2_1A1 -290.17069717
|
||||
SiH2_3B1 -290.13876207
|
||||
SiH3 -290.78647253
|
||||
SiH4 -291.43734995
|
||||
SiO -364.19480876
|
||||
49
Big_data/Mixed_core/vtz/produce_data_DFT.py
Executable file
49
Big_data/Mixed_core/vtz/produce_data_DFT.py
Executable file
|
|
@ -0,0 +1,49 @@
|
|||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
|
||||
basis = sys.argv[1]
|
||||
|
||||
filecc = "data_CC_"+basis+"_g09"
|
||||
fileLDA = "data_LDA_"+basis
|
||||
filePBE = "data_PBE_"+basis
|
||||
|
||||
cc = []
|
||||
LDA_ful = []
|
||||
LDA_val = []
|
||||
PBE_ful = []
|
||||
PBE_val = []
|
||||
system = []
|
||||
|
||||
with open(filecc, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
system.append(a[0])
|
||||
b = a[1].replace("D","E")
|
||||
cc.append(float(b))
|
||||
|
||||
with open(fileLDA, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
LDA_ful.append(float(a[1]))
|
||||
LDA_val.append(float(a[2]))
|
||||
|
||||
with open(filePBE, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
PBE_ful.append(float(a[1]))
|
||||
PBE_val.append(float(a[2]))
|
||||
|
||||
file_output_cc = open("data_CC_"+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_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
|
||||
icount = 0
|
||||
for e in cc:
|
||||
file_output_cc.write(system[icount]+' '+str(e) +'\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_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
|
||||
icount += 1
|
||||
12
Big_data/Mixed_core/vtz/script.sh
Executable file
12
Big_data/Mixed_core/vtz/script.sh
Executable file
|
|
@ -0,0 +1,12 @@
|
|||
|
||||
atom=$1
|
||||
mol=${atom}2
|
||||
file=$2
|
||||
|
||||
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
|
||||
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
|
||||
Eatom=-${Eatom}
|
||||
Emol=-${Emol}
|
||||
echo $Eatom $Emol
|
||||
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
|
||||
echo $de
|
||||
Loading…
Reference in New Issue
Block a user