From 4d4f64b639d66f5df1023af57f28d22d5c6f09be Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 11 Apr 2019 17:37:32 +0200 Subject: [PATCH] added ecor --- .../Large_core/extrap/data_extrap_e_cor_CC_Q5 | 68 +++++++++++++++++++ .../Large_core/extrap/produce_data_DFT.py | 2 + Big_data/Large_core/vdz/data_ec+LDA_val_vdz | 68 +++++++++++++++++++ Big_data/Large_core/vdz/data_ec+PBE_val_vdz | 68 +++++++++++++++++++ Big_data/Large_core/vdz/data_ec_vdz | 68 +++++++++++++++++++ Big_data/Large_core/vdz/produce_data_DFT.py | 21 +++++- Big_data/Large_core/vqz/data_ec+LDA_val_vqz | 68 +++++++++++++++++++ Big_data/Large_core/vqz/data_ec+PBE_val_vqz | 68 +++++++++++++++++++ Big_data/Large_core/vqz/data_ec_vqz | 68 +++++++++++++++++++ Big_data/Large_core/vqz/produce_data_DFT.py | 21 +++++- Big_data/Large_core/vtz/data_ec+LDA_val_vtz | 68 +++++++++++++++++++ Big_data/Large_core/vtz/data_ec+PBE_val_vtz | 68 +++++++++++++++++++ Big_data/Large_core/vtz/data_ec_vtz | 68 +++++++++++++++++++ Big_data/Large_core/vtz/produce_data_DFT.py | 21 +++++- 14 files changed, 739 insertions(+), 6 deletions(-) create mode 100644 Big_data/Large_core/extrap/data_extrap_e_cor_CC_Q5 create mode 100644 Big_data/Large_core/vdz/data_ec+LDA_val_vdz create mode 100644 Big_data/Large_core/vdz/data_ec+PBE_val_vdz create mode 100644 Big_data/Large_core/vdz/data_ec_vdz create mode 100644 Big_data/Large_core/vqz/data_ec+LDA_val_vqz create mode 100644 Big_data/Large_core/vqz/data_ec+PBE_val_vqz create mode 100644 Big_data/Large_core/vqz/data_ec_vqz create mode 100644 Big_data/Large_core/vtz/data_ec+LDA_val_vtz create mode 100644 Big_data/Large_core/vtz/data_ec+PBE_val_vtz create mode 100644 Big_data/Large_core/vtz/data_ec_vtz diff --git a/Big_data/Large_core/extrap/data_extrap_e_cor_CC_Q5 b/Big_data/Large_core/extrap/data_extrap_e_cor_CC_Q5 new file mode 100644 index 0000000..27b6cd2 --- /dev/null +++ b/Big_data/Large_core/extrap/data_extrap_e_cor_CC_Q5 @@ -0,0 +1,68 @@ +Be -0.0461524000869 +BeH -0.0458306863262 +C -0.1009115417 +C2H2 -0.365429098287 +C2H4 -0.403792301318 +C2H6 -0.445711577251 +CH -0.143722576638 +CH2_1A1 -0.182164674159 +CH2_3B1 -0.157120523613 +CH3 -0.202159704626 +CH3Cl -0.469164807475 +CH4 -0.240801262016 +CN -0.380263961197 +CO -0.41687829341 +CO2 -0.694879022984 +CS -0.375618656836 +Cl -0.222478015 +Cl2 -0.497740414738 +ClF -0.556521617328 +ClO -0.503478678459 +F -0.257942952797 +F2 -0.623533323049 +H 0.0 +H2CO -0.466637757623 +H2O -0.309702792311 +H2O2 -0.587374785229 +H2S -0.247913324049 +H3COH -0.51026647977 +H3CSH -0.453991536738 +HCN -0.400492714138 +HCO -0.440184779115 +HCl -0.264992025525 +HF -0.324569458082 +HOCl -0.543086735541 +Li 0.0 +Li2 -0.0320583462033 +LiF -0.32924596 +LiH -0.037345601562 +Mg -0.0340533795246 +N -0.129493434007 +N2 -0.430184875311 +N2H4 -0.522287545557 +NH -0.184399581879 +NH2 -0.234144582261 +NH3 -0.280237916187 +NO -0.476828014246 +Na 0.0 +Na2 -0.027510140459 +NaCl -0.264055589639 +O -0.193166241082 +O2 -0.534280678377 +OH -0.253639830774 +P -0.113209306049 +P2 -0.348854035738 +PH2 -0.190287633492 +PH3 -0.222771480705 +S -0.168056740426 +S2 -0.422700043902 +SO -0.478327405885 +SO2 -0.775692875213 +Si -0.0854875910983 +Si2 -0.220602800967 +Si2H6 -0.349316950934 +SiH2_1A1 -0.149869976082 +SiH2_3B1 -0.12554492577 +SiH3 -0.158301949197 +SiH4 -0.189177291705 +SiO -0.396362736508 diff --git a/Big_data/Large_core/extrap/produce_data_DFT.py b/Big_data/Large_core/extrap/produce_data_DFT.py index dacc947..f6bf9cd 100755 --- a/Big_data/Large_core/extrap/produce_data_DFT.py +++ b/Big_data/Large_core/extrap/produce_data_DFT.py @@ -56,6 +56,7 @@ def extrapecor(EX,EY,X,Y): return num/denom file_output_extrap = open("data_extrap_CC_Q5","w+") +file_output_extrap_e_cor = open("data_extrap_e_cor_CC_Q5","w+") icount = 0 for e in CC4: Ecor4.append(CC4[icount] - HF4[icount]) @@ -64,4 +65,5 @@ for e in CC4: print Ecor4[icount], Ecor5[icount], ecor file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n') + file_output_extrap_e_cor.write(system[icount]+' '+str( ecor ) +'\n') icount += 1 diff --git a/Big_data/Large_core/vdz/data_ec+LDA_val_vdz b/Big_data/Large_core/vdz/data_ec+LDA_val_vdz new file mode 100644 index 0000000..8022203 --- /dev/null +++ b/Big_data/Large_core/vdz/data_ec+LDA_val_vdz @@ -0,0 +1,68 @@ +Be -0.0473269 +BeH -0.0458150194 +C -0.0963076802 +C2H2 -0.348065346 +C2H4 -0.3868076517 +C2H6 -0.4280938283 +CH -0.1378268228 +CH2_1A1 -0.1750837655 +CH2_3B1 -0.1495307161 +CH3 -0.1938446239 +CH3Cl -0.4247138579 +CH4 -0.2321362983 +CN -0.3606412946 +CO -0.3891525045 +CO2 -0.6419103116 +CS -0.3462699355 +Cl -0.189603904 +Cl2 -0.4262061228 +ClF -0.4855154488 +ClO -0.4394215751 +F -0.2262214436 +F2 -0.5550367388 +H 0.0 +H2CO -0.4358601331 +H2O -0.2816307245 +H2O2 -0.5335035584 +H2S -0.2222772392 +H3COH -0.4745356765 +H3CSH -0.4189898336 +HCN -0.3785893237 +HCO -0.4101492627 +HCl -0.2299361375 +HF -0.2885372848 +HOCl -0.4799746512 +Li 0.0 +Li2 -0.0326750023 +LiF -0.2922674914 +LiH -0.03621225535 +Mg -0.2442613364 +N -0.1179192466 +N2 -0.403439218 +N2H4 -0.4861908153 +NH -0.1704114458 +NH2 -0.2175288801 +NH3 -0.2616145931 +NO -0.4401026956 +Na 0.0 +Na2 -0.0278346277 +NaCl -0.2242673897 +O -0.1715230102 +O2 -0.4860910268 +OH -0.2284499658 +P -0.1028760608 +P2 -0.3218773032 +PH2 -0.1758819655 +PH3 -0.20746932 +S -0.1464057898 +S2 -0.370331831 +SO -0.4297271237 +SO2 -0.7025357386 +Si -0.0817828342 +Si2 -0.2065088121 +Si2H6 -0.3329989741 +SiH2_1A1 -0.1405788287 +SiH2_3B1 -0.1170342108 +SiH3 -0.1516936369 +SiH4 -0.1824215125 +SiO -0.3698016734 diff --git a/Big_data/Large_core/vdz/data_ec+PBE_val_vdz b/Big_data/Large_core/vdz/data_ec+PBE_val_vdz new file mode 100644 index 0000000..7035eab --- /dev/null +++ b/Big_data/Large_core/vdz/data_ec+PBE_val_vdz @@ -0,0 +1,68 @@ +Be -0.0463695327 +BeH -0.0443510928 +C -0.0933472681 +C2H2 -0.3499445903 +C2H4 -0.3882480331 +C2H6 -0.4288933089 +CH -0.1364253512 +CH2_1A1 -0.1747502509 +CH2_3B1 -0.147890034 +CH3 -0.1933846495 +CH3Cl -0.4249578047 +CH4 -0.2322725513 +CN -0.3642727756 +CO -0.3975041341 +CO2 -0.6588128842 +CS -0.3455099851 +Cl -0.1876775814 +Cl2 -0.4256784498 +ClF -0.4973915466 +ClO -0.4448355725 +F -0.2360199108 +F2 -0.5783443591 +H 0.0 +H2CO -0.4441229065 +H2O -0.288617039 +H2O2 -0.547098751 +H2S -0.2197978657 +H3COH -0.4823985531 +H3CSH -0.4174647835 +HCN -0.3832682523 +HCO -0.4178410176 +HCl -0.2292403533 +HF -0.3009489615 +HOCl -0.4865772722 +Li 0.0 +Li2 -0.031888262 +LiF -0.3028400683 +LiH -0.03484707495 +Mg -0.2938110764 +N -0.114207263 +N2 -0.4112883136 +N2H4 -0.4926010105 +NH -0.1697399059 +NH2 -0.2190138726 +NH3 -0.2645176347 +NO -0.4498265668 +Na 0.0 +Na2 -0.0271777008 +NaCl -0.2219577825 +O -0.1737293527 +O2 -0.4975433147 +OH -0.2334384223 +P -0.0980862247 +P2 -0.3178478098 +PH2 -0.1720859878 +PH3 -0.2039652778 +S -0.1421727517 +S2 -0.3661699427 +SO -0.4338429911 +SO2 -0.7171722786 +Si -0.0783385169 +Si2 -0.2014789953 +Si2H6 -0.3263610042 +SiH2_1A1 -0.1373622853 +SiH2_3B1 -0.1136352827 +SiH3 -0.1479065319 +SiH4 -0.1785339309 +SiO -0.3742784942 diff --git a/Big_data/Large_core/vdz/data_ec_vdz b/Big_data/Large_core/vdz/data_ec_vdz new file mode 100644 index 0000000..0f3b183 --- /dev/null +++ b/Big_data/Large_core/vdz/data_ec_vdz @@ -0,0 +1,68 @@ +Be -0.044504964 +BeH -0.0387967591 +C -0.0779064455 +C2H2 -0.2827842141 +C2H4 -0.3145068241 +C2H6 -0.3477209778 +CH -0.1112219459 +CH2_1A1 -0.1416407174 +CH2_3B1 -0.1200553023 +CH3 -0.1563131066 +CH3Cl -0.322258176 +CH4 -0.1885566514 +CN -0.2939114426 +CO -0.305540076 +CO2 -0.497164738 +CS -0.275125856 +Cl -0.131669712 +Cl2 -0.302960049 +ClF -0.349889952 +ClO -0.322981478 +F -0.1556789989 +F2 -0.408458036 +H 0.0 +H2CO -0.342069362 +H2O -0.2146686523 +H2O2 -0.409500291 +H2S -0.170532904 +H3COH -0.371343988 +H3CSH -0.329416741 +HCN -0.3047732635 +HCO -0.322425243 +HCl -0.165188569 +HF -0.208843562 +HOCl -0.356281954 +Li 0.0 +Li2 -0.0308123951 +LiF -0.209802581 +LiH -0.03073539035 +Mg -0.032876471 +N -0.090018699 +N2 -0.321498031 +N2H4 -0.384450165 +NH -0.1320193168 +NH2 -0.1702660536 +NH3 -0.2069550445 +NO -0.344465536 +Na 0.0 +Na2 -0.026376351 +NaCl -0.154959969 +O -0.1223770454 +O2 -0.37699066 +OH -0.1695044553 +P -0.082311046 +P2 -0.258290297 +PH2 -0.141067618 +PH3 -0.167280242 +S -0.10765909 +S2 -0.281573819 +SO -0.329978776 +SO2 -0.538092237 +Si -0.068595714 +Si2 -0.170869066 +Si2H6 -0.271997073 +SiH2_1A1 -0.119082074 +SiH2_3B1 -0.09800815 +SiH3 -0.124622918 +SiH4 -0.149818033 +SiO -0.290612506 diff --git a/Big_data/Large_core/vdz/produce_data_DFT.py b/Big_data/Large_core/vdz/produce_data_DFT.py index b1229b3..06920e0 100755 --- a/Big_data/Large_core/vdz/produce_data_DFT.py +++ b/Big_data/Large_core/vdz/produce_data_DFT.py @@ -5,6 +5,7 @@ import sys basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" +fileHF = "data_HF_"+basis+"_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis @@ -13,6 +14,7 @@ LDA_ful = [] LDA_val = [] PBE_ful = [] PBE_val = [] +HF = [] system = [] with open(filecc, "r") as fp: @@ -22,6 +24,14 @@ with open(filecc, "r") as fp: b = a[1].replace("D","E") cc.append(float(b)) + +with open(fileHF, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + HF.append(float(b)) + + with open(fileLDA, "r") as fp: for line in fp: a=line.split() @@ -35,15 +45,22 @@ with open(filePBE, "r") as fp: PBE_val.append(float(a[2])) file_output_cc = open("data_CC_"+basis,"w+") +file_output_ecor = open("data_ec_"+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_LDA_val = open("data_CC+LDA_val_"+basis,"w+") file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") +file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+") +file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') + ec = e - HF[icount] + file_output_ecor.write(system[icount]+' '+str(ec) +'\n') + file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n') + file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\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_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') icount += 1 diff --git a/Big_data/Large_core/vqz/data_ec+LDA_val_vqz b/Big_data/Large_core/vqz/data_ec+LDA_val_vqz new file mode 100644 index 0000000..d84abec --- /dev/null +++ b/Big_data/Large_core/vqz/data_ec+LDA_val_vqz @@ -0,0 +1,68 @@ +Be -0.0464622405 +BeH -0.0462043244 +C -0.1020033439 +C2H2 -0.3682005261 +C2H4 -0.406907206 +C2H6 -0.4491047704 +CH -0.1450590556 +CH2_1A1 -0.1837192371 +CH2_3B1 -0.1582024422 +CH3 -0.2036893105 +CH3Cl -0.4748609401 +CH4 -0.2427035097 +CN -0.3831632252 +CO -0.4206404233 +CO2 -0.7008562392 +CS -0.3796256872 +Cl -0.2273404262 +Cl2 -0.5060262942 +ClF -0.5625078425 +ClO -0.5083165829 +F -0.2603581777 +F2 -0.6275938223 +H 0.0 +H2CO -0.4704915072 +H2O -0.3114448876 +H2O2 -0.5908273577 +H2S -0.2508926433 +H3COH -0.513818298 +H3CSH -0.4582345343 +HCN -0.4036624918 +HCO -0.443826383 +HCl -0.2695070167 +HF -0.3266130268 +HOCl -0.5489230659 +Li 0.0 +Li2 -0.0322154424 +LiF -0.3316866902 +LiH -0.03752007808 +Mg -0.2195325883 +N -0.1309791604 +N2 -0.4334753107 +N2H4 -0.5252397699 +NH -0.185783741 +NH2 -0.2355751768 +NH3 -0.2818375054 +NO -0.4804063781 +Na 0.0 +Na2 -0.0276343756 +NaCl -0.2680943403 +O -0.1951305493 +O2 -0.5377321407 +OH -0.2554765431 +P -0.1146547725 +P2 -0.3521516608 +PH2 -0.1919819187 +PH3 -0.2245405271 +S -0.1712312579 +S2 -0.4275421878 +SO -0.4825190127 +SO2 -0.7806978935 +Si -0.0865338514 +Si2 -0.2224314777 +Si2H6 -0.3518862308 +SiH2_1A1 -0.1503803516 +SiH2_3B1 -0.1258149855 +SiH3 -0.159538012 +SiH4 -0.1907562533 +SiO -0.39956644 diff --git a/Big_data/Large_core/vqz/data_ec+PBE_val_vqz b/Big_data/Large_core/vqz/data_ec+PBE_val_vqz new file mode 100644 index 0000000..5670f48 --- /dev/null +++ b/Big_data/Large_core/vqz/data_ec+PBE_val_vqz @@ -0,0 +1,68 @@ +Be -0.0463624178 +BeH -0.0459583145 +C -0.1012125634 +C2H2 -0.3664121353 +C2H4 -0.4050631509 +C2H6 -0.4471370567 +CH -0.1442221808 +CH2_1A1 -0.1828264551 +CH2_3B1 -0.15732144 +CH3 -0.2027395194 +CH3Cl -0.4716979184 +CH4 -0.241683631 +CN -0.3812513391 +CO -0.4187172124 +CO2 -0.6976193195 +CS -0.3770336664 +Cl -0.2251621452 +Cl2 -0.5016497246 +ClF -0.5593261199 +ClO -0.5048943939 +F -0.2592750384 +F2 -0.6256140522 +H 0.0 +H2CO -0.4683724578 +H2O -0.3100760037 +H2O2 -0.5882136717 +H2S -0.2490094852 +H3COH -0.5115319378 +H3CSH -0.455358328 +HCN -0.4016936382 +HCO -0.4417768996 +HCl -0.2673410341 +HF -0.3255147502 +HOCl -0.5454396811 +Li 0.0 +Li2 -0.0321429539 +LiF -0.3302660125 +LiH -0.03736611078 +Mg -0.2724372668 +N -0.1296945577 +N2 -0.4313996037 +N2H4 -0.5227443489 +NH -0.1845616304 +NH2 -0.2343312478 +NH3 -0.2805419593 +NO -0.4781209271 +Na 0.0 +Na2 -0.0275695123 +NaCl -0.2655323045 +O -0.1937528449 +O2 -0.5351538551 +OH -0.2541263249 +P -0.113392924 +P2 -0.3493066557 +PH2 -0.1906192465 +PH3 -0.2231358896 +S -0.1693492368 +S2 -0.4237414828 +SO -0.4793983845 +SO2 -0.7764870272 +Si -0.0857442428 +Si2 -0.220619858 +Si2H6 -0.3498465718 +SiH2_1A1 -0.1496502159 +SiH2_3B1 -0.1251142263 +SiH3 -0.1586167356 +SiH4 -0.1897634143 +SiO -0.3972851083 diff --git a/Big_data/Large_core/vqz/data_ec_vqz b/Big_data/Large_core/vqz/data_ec_vqz new file mode 100644 index 0000000..f5829dc --- /dev/null +++ b/Big_data/Large_core/vqz/data_ec_vqz @@ -0,0 +1,68 @@ +Be -0.0459825923 +BeH -0.0450819769 +C -0.0981494917 +C2H2 -0.3544365905 +C2H4 -0.3925454964 +C2H6 -0.4338644418 +CH -0.1397607709 +CH2_1A1 -0.1772716217 +CH2_3B1 -0.1527701439 +CH3 -0.1968206327 +CH3Cl -0.448595121 +CH4 -0.2348298905 +CN -0.367446153 +CO -0.399419068 +CO2 -0.663568607 +CS -0.360597747 +Cl -0.21001039 +Cl2 -0.468833759 +ClF -0.523643687 +ClO -0.475429201 +F -0.2412476321 +F2 -0.587403196 +H 0.0 +H2CO -0.448044315 +H2O -0.295377296 +H2O2 -0.559761609 +H2S -0.237762697 +H3COH -0.490409906 +H3CSH -0.437375881 +HCN -0.3866897084 +HCO -0.422337941 +HCl -0.251041837 +HF -0.305609288 +HOCl -0.514834088 +Li 0.0 +Li2 -0.0319490169 +LiF -0.309450085 +LiH -0.03673619648 +Mg -0.033919941 +N -0.1245074754 +N2 -0.413526779 +N2H4 -0.503023689 +NH -0.1774433786 +NH2 -0.2255520214 +NH3 -0.2704529959 +NO -0.456113504 +Na 0.0 +Na2 -0.027421413 +NaCl -0.247986813 +O -0.182613446 +O2 -0.509345746 +OH -0.2409505902 +P -0.109513679 +P2 -0.33509613 +PH2 -0.184184738 +PH3 -0.215843993 +S -0.160379931 +S2 -0.402121048 +SO -0.455412994 +SO2 -0.736153033 +Si -0.083441837 +Si2 -0.213614469 +Si2H6 -0.339706662 +SiH2_1A1 -0.146266806 +SiH2_3B1 -0.122333977 +SiH3 -0.154426066 +SiH4 -0.184709554 +SiO -0.378751757 diff --git a/Big_data/Large_core/vqz/produce_data_DFT.py b/Big_data/Large_core/vqz/produce_data_DFT.py index b1229b3..06920e0 100755 --- a/Big_data/Large_core/vqz/produce_data_DFT.py +++ b/Big_data/Large_core/vqz/produce_data_DFT.py @@ -5,6 +5,7 @@ import sys basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" +fileHF = "data_HF_"+basis+"_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis @@ -13,6 +14,7 @@ LDA_ful = [] LDA_val = [] PBE_ful = [] PBE_val = [] +HF = [] system = [] with open(filecc, "r") as fp: @@ -22,6 +24,14 @@ with open(filecc, "r") as fp: b = a[1].replace("D","E") cc.append(float(b)) + +with open(fileHF, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + HF.append(float(b)) + + with open(fileLDA, "r") as fp: for line in fp: a=line.split() @@ -35,15 +45,22 @@ with open(filePBE, "r") as fp: PBE_val.append(float(a[2])) file_output_cc = open("data_CC_"+basis,"w+") +file_output_ecor = open("data_ec_"+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_LDA_val = open("data_CC+LDA_val_"+basis,"w+") file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") +file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+") +file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') + ec = e - HF[icount] + file_output_ecor.write(system[icount]+' '+str(ec) +'\n') + file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n') + file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\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_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') icount += 1 diff --git a/Big_data/Large_core/vtz/data_ec+LDA_val_vtz b/Big_data/Large_core/vtz/data_ec+LDA_val_vtz new file mode 100644 index 0000000..2a3f919 --- /dev/null +++ b/Big_data/Large_core/vtz/data_ec+LDA_val_vtz @@ -0,0 +1,68 @@ +Be -0.0467165526 +BeH -0.0463515517 +C -0.1021812382 +C2H2 -0.3662466857 +C2H4 -0.405435601 +C2H6 -0.4479280354 +CH -0.1449409919 +CH2_1A1 -0.1834477844 +CH2_3B1 -0.1577837163 +CH3 -0.203305766 +CH3Cl -0.4676564811 +CH4 -0.2423572501 +CN -0.3805097612 +CO -0.4160376024 +CO2 -0.6911793264 +CS -0.375694482 +Cl -0.2222569752 +Cl2 -0.4933822939 +ClF -0.5492175828 +ClO -0.4972176204 +F -0.2544126692 +F2 -0.6140204569 +H 0.0 +H2CO -0.4656591987 +H2O -0.3068542219 +H2O2 -0.5818136619 +H2S -0.2473917868 +H3COH -0.5085341613 +H3CSH -0.4537373856 +HCN -0.400702663 +HCO -0.4388941396 +HCl -0.2634737852 +HF -0.3195114398 +HOCl -0.538076479 +Li 0.0 +Li2 -0.0322605261 +LiF -0.3242671188 +LiH -0.03753865722 +Mg -0.2302250891 +N -0.1297828864 +N2 -0.4293216817 +N2H4 -0.5203104436 +NH -0.1843356148 +NH2 -0.2336389953 +NH3 -0.2795395281 +NO -0.4742236159 +Na 0.0 +Na2 -0.027753633 +NaCl -0.260436161 +O -0.1920306138 +O2 -0.5292718267 +OH -0.2514976544 +P -0.1150053329 +P2 -0.3494367376 +PH2 -0.1907734608 +PH3 -0.222925701 +S -0.1693777035 +S2 -0.4202799718 +SO -0.4751694871 +SO2 -0.7672957525 +Si -0.087156693 +Si2 -0.2215653757 +Si2H6 -0.34968713 +SiH2_1A1 -0.1492141216 +SiH2_3B1 -0.1247056827 +SiH3 -0.1587870825 +SiH4 -0.1899250031 +SiO -0.3950186485 diff --git a/Big_data/Large_core/vtz/data_ec+PBE_val_vtz b/Big_data/Large_core/vtz/data_ec+PBE_val_vtz new file mode 100644 index 0000000..da3a960 --- /dev/null +++ b/Big_data/Large_core/vtz/data_ec+PBE_val_vtz @@ -0,0 +1,68 @@ +Be -0.0463980138 +BeH -0.045697294 +C -0.1004577175 +C2H2 -0.363623127 +C2H4 -0.4024395004 +C2H6 -0.444475033 +CH -0.1433558448 +CH2_1A1 -0.1818492179 +CH2_3B1 -0.155994331 +CH3 -0.2015000182 +CH3Cl -0.4634658061 +CH4 -0.2404638009 +CN -0.3782415436 +CO -0.4148715635 +CO2 -0.6896312197 +CS -0.3722618019 +Cl -0.2194243436 +Cl2 -0.4884338952 +ClF -0.5477520181 +ClO -0.4940831983 +F -0.2549107761 +F2 -0.6159707456 +H 0.0 +H2CO -0.4639086754 +H2O -0.3060488069 +H2O2 -0.5805001722 +H2S -0.2445058961 +H3COH -0.5062482859 +H3CSH -0.4493108075 +HCN -0.3984433663 +HCO -0.4372618724 +HCl -0.2608023358 +HF -0.3203534197 +HOCl -0.5349511569 +Li 0.0 +Li2 -0.0320262864 +LiF -0.3244504264 +LiH -0.03707703372 +Mg -0.2821471339 +N -0.1274375607 +N2 -0.4275443476 +N2H4 -0.5172347469 +NH -0.1823210446 +NH2 -0.2318281102 +NH3 -0.2777958301 +NO -0.4726509951 +Na 0.0 +Na2 -0.027575212 +NaCl -0.2570804577 +O -0.1905638942 +O2 -0.5276735214 +OH -0.2504641755 +P -0.1124513522 +P2 -0.3452547983 +PH2 -0.1881923009 +PH3 -0.220280217 +S -0.1663052833 +S2 -0.4151127496 +SO -0.4719218443 +SO2 -0.7645367951 +Si -0.0854464509 +Si2 -0.2182742147 +Si2H6 -0.3455141458 +SiH2_1A1 -0.1476001442 +SiH2_3B1 -0.1230669831 +SiH3 -0.1567331358 +SiH4 -0.1877124739 +SiO -0.3927350598 diff --git a/Big_data/Large_core/vtz/data_ec_vtz b/Big_data/Large_core/vtz/data_ec_vtz new file mode 100644 index 0000000..dd824c2 --- /dev/null +++ b/Big_data/Large_core/vtz/data_ec_vtz @@ -0,0 +1,68 @@ +Be -0.0455535457 +BeH -0.0436227484 +C -0.093964237 +C2H2 -0.3376796177 +C2H4 -0.3748536505 +C2H6 -0.4148485362 +CH -0.1336320759 +CH2_1A1 -0.1695302812 +CH2_3B1 -0.1457507259 +CH3 -0.1880952617 +CH3Cl -0.418365754 +CH4 -0.2248641372 +CN -0.3494622843 +CO -0.375513612 +CO2 -0.620574252 +CS -0.340305192 +Cl -0.191920548 +Cl2 -0.428287419 +ClF -0.479698329 +ClO -0.437842811 +F -0.2193712721 +F2 -0.540786782 +H 0.0 +H2CO -0.421877143 +H2O -0.2754559087 +H2O2 -0.522414419 +H2S -0.222599218 +H3COH -0.461787228 +H3CSH -0.412666643 +HCN -0.3668232846 +HCO -0.397337865 +HCl -0.230510586 +HF -0.280459861 +HOCl -0.475875092 +Li 0.0 +Li2 -0.0315877318 +LiF -0.28341458 +LiH -0.03566790052 +Mg -0.033729574 +N -0.1172084364 +N2 -0.390617932 +N2H4 -0.475015535 +NH -0.1672965691 +NH2 -0.2129255917 +NH3 -0.255816338 +NO -0.428022723 +Na 0.0 +Na2 -0.027288985 +NaCl -0.224871237 +O -0.1682118181 +O2 -0.475868436 +OH -0.2234758712 +P -0.104968373 +P2 -0.317484004 +PH2 -0.175166302 +PH3 -0.205286373 +S -0.149650232 +S2 -0.374195733 +SO -0.425187077 +SO2 -0.685233827 +Si -0.080886262 +Si2 -0.204269243 +Si2H6 -0.323970186 +SiH2_1A1 -0.140515811 +SiH2_3B1 -0.117116629 +SiH3 -0.147775828 +SiH4 -0.176803494 +SiO -0.356100349 diff --git a/Big_data/Large_core/vtz/produce_data_DFT.py b/Big_data/Large_core/vtz/produce_data_DFT.py index b1229b3..06920e0 100755 --- a/Big_data/Large_core/vtz/produce_data_DFT.py +++ b/Big_data/Large_core/vtz/produce_data_DFT.py @@ -5,6 +5,7 @@ import sys basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" +fileHF = "data_HF_"+basis+"_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis @@ -13,6 +14,7 @@ LDA_ful = [] LDA_val = [] PBE_ful = [] PBE_val = [] +HF = [] system = [] with open(filecc, "r") as fp: @@ -22,6 +24,14 @@ with open(filecc, "r") as fp: b = a[1].replace("D","E") cc.append(float(b)) + +with open(fileHF, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + HF.append(float(b)) + + with open(fileLDA, "r") as fp: for line in fp: a=line.split() @@ -35,15 +45,22 @@ with open(filePBE, "r") as fp: PBE_val.append(float(a[2])) file_output_cc = open("data_CC_"+basis,"w+") +file_output_ecor = open("data_ec_"+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_LDA_val = open("data_CC+LDA_val_"+basis,"w+") file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") +file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+") +file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') + ec = e - HF[icount] + file_output_ecor.write(system[icount]+' '+str(ec) +'\n') + file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n') + file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\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_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') icount += 1