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Merge branch 'master' of https://github.com/pfloos/srDFT_G2

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eginer 2019-03-01 18:44:29 +01:00
commit 528e0f0b8a
2 changed files with 71 additions and 25 deletions
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48
Data/data_last/data.py Executable file
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import sys
import os
system = []
ev = []
hf_lda = []
val_lda = []
filepath = 'G2_cc-pVDZ.dat'
with open(filepath, "r") as fp:
cipsi = []
for line in fp:
a=line.split()
cipsi.append(line.split())
system.append(a[0])
ev.append(a[1])
#print cipsi
filepath = 'data_HF_LDA_VDZ'
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
# print a[0], a[1]
hf_lda.append(a[1])
val_lda.append(a[2])
file_LDA = open("G2_CIPSI_VDZ_LDA.dat","w+")
count=0
for e in ev:
file_LDA.write(system[count] +' '+''+str(float(e)+float(hf_lda[count]))+'\n')
count += 1
file_LDA_val = open("G2_CIPSI_VDZ_LDA_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')
count += 1

48
Data/data_last/data_HF_LDA_VDZ
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@ -1,69 +1,67 @@
# System LDA_HF LDA_HF_FC
Be -0.0413580566 -0.0413580566
BeH -0.0450856916 -0.0457546512
C -0.0592806028 -0.0208411750
C2H2 -0.1449187771 -0.0671991159
C2H4 -0.1515320113 -0.0738827582
C2H6 -0.1592512600 -0.0819275289
C -0.0592806028 -0.0208411750
CH -0.0667193379 -0.0281948854
CH2_1A1 -0.0731390147 -0.0342499549
CH2_3B1 -0.0693889924 -0.0316830092
CH3 -0.0769927864 -0.0391981098
CH3Cl -0.4076457954 -0.1075845890
CH4 -0.0829246368 -0.0444247165
CH -0.0667193379 -0.0281948854
Cl2 -0.6571357917 -0.1338091026
CN -0.1482231943 -0.0694576615
CO -0.1652377537 -0.0863800304
CO2 -0.2667358944 -0.1488446171
CS -0.3748748271 -0.0760708540
Cl -0.3249930015 -0.0637893721
Cl2 -0.6571357917 -0.1338091026
ClF -0.4439126079 -0.1429415445
ClO -0.4249104822 -0.1246393930
CN -0.1482231943 -0.0694576615
CO2 -0.2667358944 -0.1488446171
CO -0.1652377537 -0.0863800304
CS -0.3748748271 -0.0760708540
F2 -0.2296514864 -0.1508456690
F -0.1122102752 -0.0732567571
F2 -0.2296514864 -0.1508456690
H 0. 0.
H2CO -0.1742509697 -0.0959376265
H2O2 -0.2063241867 -0.1271406879
H2O -0.1079801450 -0.0684082413
H2O2 -0.2063241867 -0.1271406879
H2S -0.3141610577 -0.0554992580
H3COH -0.1835012722 -0.1053489026
H3CSH -0.3914986878 -0.0939337897
H 0. 0.
HCl -0.3309236321 -0.0698111102
HCN -0.1545935021 -0.0762276256
HCO -0.1687614617 -0.0908454120
HCl -0.3309236321 -0.0698111102
HF -0.1210508299 -0.0815937734
HOCl -0.4315670597 -0.1305042774
Li2 -0.0747226381 -0.0747226381
Li -0.0382812554 -0.0368164063
Li2 -0.0747226381 -0.0747226381
LiF -0.1596952023 -0.1203002115
LiH -0.0417651627 -0.0417651627
N -0.0699518347 -0.0315557751
N2 -0.1643645536 -0.0852551071
N2H4 -0.1824606556 -0.1037575760
Na2 -0.4953920494 -0.4204775669
Na -0.2480685625 -0.2107304769
NaCl -0.5824752009 -0.2836828984
N -0.0699518347 -0.0315557751
NH -0.0794985203 -0.0411588694
NH2 -0.0878839215 -0.0492364527
NH3 -0.0950239449 -0.0558001353
NH -0.0794985203 -0.0411588694
NO -0.1782311673 -0.0999463365
O2 -0.1924190050 -0.1147166891
Na -0.2480685625 -0.2107304769
Na2 -0.4953920494 -0.4204775669
NaCl -0.5824752009 -0.2836828984
O -0.0910218160 -0.0522199260
O2 -0.1924190050 -0.1147166891
OH -0.1002096843 -0.0611934979
P2 -0.5842335925 -0.0686849484
P -0.2822735770 -0.0260210757
P2 -0.5842335925 -0.0686849484
PH2 -0.2942396735 -0.0380335881
PH3 -0.2988709483 -0.0427233963
S2 -0.6165669035 -0.0989458050
S -0.3030236822 -0.0441111697
S2 -0.6165669035 -0.0989458050
SO -0.4047204647 -0.1076578823
SO2 -0.5087828756 -0.1716096460
Si -0.2714294650 -0.0161717760
Si2 -0.5502592980 -0.0398921778
Si2H6 -0.5725829459 -0.0646661584
Si -0.2714294650 -0.0161717760
SiH2_1A1 -0.2812314177 -0.0259781317
SiH2_3B1 -0.2781471285 -0.0237522540
SiH3 -0.2836294137 -0.0294853675
SiH4 -0.2881376936 -0.0343245303
SiO -0.3770387282 -0.0817403845
SO2 -0.5087828756 -0.1716096460
SO -0.4047204647 -0.1076578823
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