From 717463bad37b45e23871513747eb7c74596d5257 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 12 Apr 2019 12:24:44 +0200 Subject: [PATCH] added data ecor + HF5Z --- .../Large_core/vdz/data_HF_5z+ec+LDA_val_vdz | 68 +++++++++++++++++++ .../Large_core/vdz/data_HF_5z+ec+PBE_val_vdz | 68 +++++++++++++++++++ Big_data/Large_core/vdz/data_HF_5z+ec_vdz | 68 +++++++++++++++++++ Big_data/Large_core/vdz/data_HF_v5z_g09 | 68 +++++++++++++++++++ Big_data/Large_core/vdz/produce_data_DFT.py | 16 +++++ .../Large_core/vqz/data_HF_5z+ec+LDA_val_vqz | 68 +++++++++++++++++++ .../Large_core/vqz/data_HF_5z+ec+PBE_val_vqz | 68 +++++++++++++++++++ Big_data/Large_core/vqz/data_HF_5z+ec_vqz | 68 +++++++++++++++++++ Big_data/Large_core/vqz/data_HF_v5z_g09 | 68 +++++++++++++++++++ Big_data/Large_core/vqz/produce_data_DFT.py | 16 +++++ .../Large_core/vtz/data_HF_5z+ec+LDA_val_vtz | 68 +++++++++++++++++++ .../Large_core/vtz/data_HF_5z+ec+PBE_val_vtz | 68 +++++++++++++++++++ Big_data/Large_core/vtz/data_HF_5z+ec_vtz | 68 +++++++++++++++++++ Big_data/Large_core/vtz/data_HF_v5z_g09 | 68 +++++++++++++++++++ Big_data/Large_core/vtz/produce_data_DFT.py | 16 +++++ 15 files changed, 864 insertions(+) create mode 100644 Big_data/Large_core/vdz/data_HF_5z+ec+LDA_val_vdz create mode 100644 Big_data/Large_core/vdz/data_HF_5z+ec+PBE_val_vdz create mode 100644 Big_data/Large_core/vdz/data_HF_5z+ec_vdz create mode 100644 Big_data/Large_core/vdz/data_HF_v5z_g09 create mode 100644 Big_data/Large_core/vqz/data_HF_5z+ec+LDA_val_vqz create mode 100644 Big_data/Large_core/vqz/data_HF_5z+ec+PBE_val_vqz create mode 100644 Big_data/Large_core/vqz/data_HF_5z+ec_vqz create mode 100644 Big_data/Large_core/vqz/data_HF_v5z_g09 create mode 100644 Big_data/Large_core/vtz/data_HF_5z+ec+LDA_val_vtz create mode 100644 Big_data/Large_core/vtz/data_HF_5z+ec+PBE_val_vtz create mode 100644 Big_data/Large_core/vtz/data_HF_5z+ec_vtz create mode 100644 Big_data/Large_core/vtz/data_HF_v5z_g09 diff --git a/Big_data/Large_core/vdz/data_HF_5z+ec+LDA_val_vdz b/Big_data/Large_core/vdz/data_HF_5z+ec+LDA_val_vdz new file mode 100644 index 0000000..51062c7 --- /dev/null +++ b/Big_data/Large_core/vdz/data_HF_5z+ec+LDA_val_vdz @@ -0,0 +1,68 @@ +Be -14.6203378355 +BeH -15.1990197823 +C -37.7849498611 +C2H2 -77.2039516397 +C2H4 -78.4572156485 +C2H6 -79.6942031054 +CH -38.4173362357 +CH2_1A1 -39.0702873412 +CH2_3B1 -39.0846338699 +CH3 -39.7701610871 +CH3Cl -499.58084235 +CH4 -40.4488932565 +CN -92.5860373282 +CO -113.179400614 +CO2 -188.366150242 +CS -435.707588424 +Cl -459.673382823 +Cl2 -919.435533236 +ClF -559.403848342 +ClO -534.750144169 +F -99.637391925 +F2 -199.330676791 +H -0.499994535159 +H2CO -114.358869628 +H2O -76.3482675693 +H2O2 -151.385223129 +H2S -398.941714956 +H3COH -115.575514273 +H3CSH -438.184935103 +HCN -93.2944596335 +HCO -113.707807175 +HCl -460.342197559 +HF -100.358841824 +HOCl -535.412834251 +Li -7.43272230705 +Li2 -14.9044723907 +LiF -107.285292519 +LiH -8.02353972879 +Mg -199.858866327 +N -54.5187704364 +N2 -109.395974438 +N2H4 -111.721599594 +NH -55.148404339 +NH2 -55.803984494 +NH3 -56.4857424121 +NO -129.740810861 +Na -161.858638846 +Na2 -323.743794676 +NaCl -621.683852884 +O -74.9837534172 +O2 -150.153265224 +OH -75.6508472432 +P -340.821551436 +P2 -681.821138685 +PH2 -342.062739585 +PH3 -342.701407683 +S -397.653513046 +S2 -795.462218413 +SO -472.831349907 +SO2 -548.024091393 +Si -288.936219199 +Si2 -577.986451267 +Si2H6 -581.716994381 +SiH2_1A1 -290.175494686 +SiH2_3B1 -290.143616001 +SiH3 -290.7966296 +SiH4 -291.450409792 +SiO -364.223908878 diff --git a/Big_data/Large_core/vdz/data_HF_5z+ec+PBE_val_vdz b/Big_data/Large_core/vdz/data_HF_5z+ec+PBE_val_vdz new file mode 100644 index 0000000..9d25d87 --- /dev/null +++ b/Big_data/Large_core/vdz/data_HF_5z+ec+PBE_val_vdz @@ -0,0 +1,68 @@ +Be -14.6193804682 +BeH -15.1975558557 +C -37.781989449 +C2H2 -77.205830884 +C2H4 -78.4586560299 +C2H6 -79.695002586 +CH -38.4159347641 +CH2_1A1 -39.0699538266 +CH2_3B1 -39.0829931878 +CH3 -39.7697011127 +CH3Cl -499.581086297 +CH4 -40.4490295095 +CN -92.5896688092 +CO -113.187752244 +CO2 -188.383052814 +CS -435.706828474 +Cl -459.6714565 +Cl2 -919.435005563 +ClF -559.41572444 +ClO -534.755558167 +F -99.6471903922 +F2 -199.353984411 +H -0.499994535159 +H2CO -114.367132402 +H2O -76.3552538838 +H2O2 -151.398818322 +H2S -398.939235583 +H3COH -115.583377149 +H3CSH -438.183410052 +HCN -93.2991385621 +HCO -113.71549893 +HCl -460.341501774 +HF -100.371253501 +HOCl -535.419436872 +Li -7.43272230705 +Li2 -14.9036856504 +LiF -107.295865096 +LiH -8.02217454839 +Mg -199.908416067 +N -54.5150584528 +N2 -109.403823534 +N2H4 -111.72800979 +NH -55.1477327991 +NH2 -55.8054694865 +NH3 -56.4886454537 +NO -129.750534732 +Na -161.858638846 +Na2 -323.743137749 +NaCl -621.681543276 +O -74.9859597597 +O2 -150.164717512 +OH -75.6558356997 +P -340.8167616 +P2 -681.817109192 +PH2 -342.058943607 +PH3 -342.697903641 +S -397.649280008 +S2 -795.458056525 +SO -472.835465774 +SO2 -548.038727933 +Si -288.932774882 +Si2 -577.98142145 +Si2H6 -581.710356411 +SiH2_1A1 -290.172278142 +SiH2_3B1 -290.140217073 +SiH3 -290.792842495 +SiH4 -291.446522211 +SiO -364.228385699 diff --git a/Big_data/Large_core/vdz/data_HF_5z+ec_vdz b/Big_data/Large_core/vdz/data_HF_5z+ec_vdz new file mode 100644 index 0000000..c447bd8 --- /dev/null +++ b/Big_data/Large_core/vdz/data_HF_5z+ec_vdz @@ -0,0 +1,68 @@ +Be -14.6175158995 +BeH -15.192001522 +C -37.7665486264 +C2H2 -77.1386705078 +C2H4 -78.3849148209 +C2H6 -79.6138302549 +CH -38.3907313588 +CH2_1A1 -39.0368442931 +CH2_3B1 -39.0551584561 +CH3 -39.7326295698 +CH3Cl -499.478386668 +CH4 -40.4053136096 +CN -92.5193074762 +CO -113.095788186 +CO2 -188.221404668 +CS -435.636444345 +Cl -459.615448631 +Cl2 -919.312287162 +ClF -559.268222845 +ClO -534.633704072 +F -99.5668494803 +F2 -199.184098088 +H -0.499994535159 +H2CO -114.265078857 +H2O -76.2813054971 +H2O2 -151.261219862 +H2S -398.889970621 +H3COH -115.472322584 +H3CSH -438.09536201 +HCN -93.2206435733 +HCO -113.620083155 +HCl -460.27744999 +HF -100.279148101 +HOCl -535.289141554 +Li -7.43272230705 +Li2 -14.9026097835 +LiF -107.202827609 +LiH -8.01806286379 +Mg -199.647481462 +N -54.4908698888 +N2 -109.314033251 +N2H4 -111.619858944 +NH -55.11001221 +NH2 -55.7567216675 +NH3 -56.4310828635 +NO -129.645173701 +Na -161.858638846 +Na2 -323.742336399 +NaCl -621.614545463 +O -74.9346074524 +O2 -150.044164857 +OH -75.5919017327 +P -340.800986421 +P2 -681.757551679 +PH2 -342.027925237 +PH3 -342.661218605 +S -397.614766346 +S2 -795.373460401 +SO -472.731601559 +SO2 -547.859647891 +Si -288.923032079 +Si2 -577.950811521 +Si2H6 -581.65599248 +SiH2_1A1 -290.153997931 +SiH2_3B1 -290.12458994 +SiH3 -290.769558881 +SiH4 -291.417806313 +SiO -364.144719711 diff --git a/Big_data/Large_core/vdz/data_HF_v5z_g09 b/Big_data/Large_core/vdz/data_HF_v5z_g09 new file mode 100644 index 0000000..669776c --- /dev/null +++ b/Big_data/Large_core/vdz/data_HF_v5z_g09 @@ -0,0 +1,68 @@ +Be -14.5730109355 +BeH -15.1532047629 +C -37.6886421809 +C2H2 -76.8558862937 +C2H4 -78.0704079968 +C2H6 -79.2661092771 +CH -38.2795094129 +CH2_1A1 -38.8952035757 +CH2_3B1 -38.9351031538 +CH3 -39.5763164632 +CH3Cl -499.156128492 +CH4 -40.2167569582 +CN -92.2253960336 +CO -112.790248110 +CO2 -187.724239930 +CS -435.361318489 +Cl -459.483778919 +Cl2 -919.009327113 +ClF -558.918332893 +ClO -534.310722594 +F -99.4111704814 +F2 -198.775640052 +H -0.499994535159 +H2CO -113.923009495 +H2O -76.0666368448 +H2O2 -150.851719571 +H2S -398.719437717 +H3COH -115.100978596 +H3CSH -437.765945269 +HCN -92.9158703098 +HCO -113.297657912 +HCl -460.112261421 +HF -100.070304539 +HOCl -534.932859600 +Li -7.43272230705 +Li2 -14.8717973884 +LiF -106.993025028 +LiH -7.98732747344 +Mg -199.614604991 +N -54.4008511898 +N2 -108.992535220 +N2H4 -111.235408779 +NH -54.9779928932 +NH2 -55.5864556139 +NH3 -56.2241278190 +NO -129.300708165 +Na -161.858638846 +Na2 -323.715960048 +NaCl -621.459585494 +O -74.8122304070 +O2 -149.667174197 +OH -75.4223972774 +P -340.718675375 +P2 -681.499261382 +PH2 -341.886857619 +PH3 -342.493938363 +S -397.507107256 +S2 -795.091886582 +SO -472.401622783 +SO2 -547.321555654 +Si -288.854436365 +Si2 -577.779942455 +Si2H6 -581.383995407 +SiH2_1A1 -290.034915857 +SiH2_3B1 -290.026581790 +SiH3 -290.644935963 +SiH4 -291.267988280 +SiO -363.854107205 diff --git a/Big_data/Large_core/vdz/produce_data_DFT.py b/Big_data/Large_core/vdz/produce_data_DFT.py index 06920e0..a0cecc9 100755 --- a/Big_data/Large_core/vdz/produce_data_DFT.py +++ b/Big_data/Large_core/vdz/produce_data_DFT.py @@ -6,6 +6,7 @@ basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" fileHF = "data_HF_"+basis+"_g09" +fileHF5 = "data_HF_v5z_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis @@ -15,6 +16,7 @@ LDA_val = [] PBE_ful = [] PBE_val = [] HF = [] +HF5 = [] system = [] with open(filecc, "r") as fp: @@ -31,6 +33,12 @@ with open(fileHF, "r") as fp: b = a[1].replace("D","E") HF.append(float(b)) +with open(fileHF5, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + HF5.append(float(b)) + with open(fileLDA, "r") as fp: for line in fp: @@ -52,6 +60,9 @@ 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+") +file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+") +file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+") +file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') @@ -59,6 +70,11 @@ for e in cc: 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_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n') + file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n') + file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n') + file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[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') diff --git a/Big_data/Large_core/vqz/data_HF_5z+ec+LDA_val_vqz b/Big_data/Large_core/vqz/data_HF_5z+ec+LDA_val_vqz new file mode 100644 index 0000000..8b945b4 --- /dev/null +++ b/Big_data/Large_core/vqz/data_HF_5z+ec+LDA_val_vqz @@ -0,0 +1,68 @@ +Be -14.619473176 +BeH -15.1994090873 +C -37.7906455248 +C2H2 -77.2240868198 +C2H4 -78.4773152028 +C2H6 -79.7152140475 +CH -38.4245684685 +CH2_1A1 -39.0789228128 +CH2_3B1 -39.093305596 +CH3 -39.7800057737 +CH3Cl -499.630989432 +CH4 -40.4594604679 +CN -92.6085592588 +CO -113.210888533 +CO2 -188.425096169 +CS -435.740944176 +Cl -459.711119345 +Cl2 -919.515353407 +ClF -559.480840736 +ClO -534.819039177 +F -99.6715286591 +F2 -199.403233874 +H -0.499994535159 +H2CO -114.393501002 +H2O -76.3780817324 +H2O2 -151.442546929 +H2S -398.97033036 +H3COH -115.614796894 +H3CSH -438.224179803 +HCN -93.3195328016 +HCO -113.741484295 +HCl -460.381768438 +HF -100.396917566 +HOCl -535.481782666 +Li -7.43272230705 +Li2 -14.9040128308 +LiF -107.324711718 +LiH -8.02484755152 +Mg -199.834137579 +N -54.5318303502 +N2 -109.426010531 +N2H4 -111.760648549 +NH -55.1637766342 +NH2 -55.8220307907 +NH3 -56.5059653244 +NO -129.781114543 +Na -161.858638846 +Na2 -323.743594424 +NaCl -621.727679834 +O -75.0073609563 +O2 -150.204906338 +OH -75.6778738205 +P -340.833330148 +P2 -681.851413043 +PH2 -342.078839538 +PH3 -342.71847889 +S -397.678338514 +S2 -795.51942877 +SO -472.884141796 +SO2 -548.102253548 +Si -288.940970216 +Si2 -578.002373933 +Si2H6 -581.735881638 +SiH2_1A1 -290.185296209 +SiH2_3B1 -290.152396776 +SiH3 -290.804473975 +SiH4 -291.458744533 +SiO -364.253673645 diff --git a/Big_data/Large_core/vqz/data_HF_5z+ec+PBE_val_vqz b/Big_data/Large_core/vqz/data_HF_5z+ec+PBE_val_vqz new file mode 100644 index 0000000..ed61e0e --- /dev/null +++ b/Big_data/Large_core/vqz/data_HF_5z+ec+PBE_val_vqz @@ -0,0 +1,68 @@ +Be -14.6193733533 +BeH -15.1991630774 +C -37.7898547443 +C2H2 -77.222298429 +C2H4 -78.4754711477 +C2H6 -79.7132463338 +CH -38.4237315937 +CH2_1A1 -39.0780300308 +CH2_3B1 -39.0924245938 +CH3 -39.7790559826 +CH3Cl -499.62782641 +CH4 -40.4584405892 +CN -92.6066473727 +CO -113.208965322 +CO2 -188.42185925 +CS -435.738352155 +Cl -459.708941064 +Cl2 -919.510976838 +ClF -559.477659013 +ClO -534.815616988 +F -99.6704455198 +F2 -199.401254104 +H -0.499994535159 +H2CO -114.391381953 +H2O -76.3767128485 +H2O2 -151.439933243 +H2S -398.968447202 +H3COH -115.612510534 +H3CSH -438.221303597 +HCN -93.317563948 +HCO -113.739434812 +HCl -460.379602455 +HF -100.395819289 +HOCl -535.478299281 +Li -7.43272230705 +Li2 -14.9039403423 +LiF -107.32329104 +LiH -8.02469358422 +Mg -199.887042258 +N -54.5305457475 +N2 -109.423934824 +N2H4 -111.758153128 +NH -55.1625545236 +NH2 -55.8207868617 +NH3 -56.5046697783 +NO -129.778829092 +Na -161.858638846 +Na2 -323.74352956 +NaCl -621.725117798 +O -75.0059832519 +O2 -150.202328052 +OH -75.6765236023 +P -340.832068299 +P2 -681.848568038 +PH2 -342.077476865 +PH3 -342.717074253 +S -397.676456493 +S2 -795.515628065 +SO -472.881021168 +SO2 -548.098042681 +Si -288.940180608 +Si2 -578.000562313 +Si2H6 -581.733841979 +SiH2_1A1 -290.184566073 +SiH2_3B1 -290.151696016 +SiH3 -290.803552699 +SiH4 -291.457751694 +SiO -364.251392313 diff --git a/Big_data/Large_core/vqz/data_HF_5z+ec_vqz b/Big_data/Large_core/vqz/data_HF_5z+ec_vqz new file mode 100644 index 0000000..3c3d507 --- /dev/null +++ b/Big_data/Large_core/vqz/data_HF_5z+ec_vqz @@ -0,0 +1,68 @@ +Be -14.6189935278 +BeH -15.1982867398 +C -37.7867916726 +C2H2 -77.2103228842 +C2H4 -78.4629534932 +C2H6 -79.6999737189 +CH -38.4192701838 +CH2_1A1 -39.0724751974 +CH2_3B1 -39.0878732977 +CH3 -39.7731370959 +CH3Cl -499.604723613 +CH4 -40.4515868487 +CN -92.5928421866 +CO -113.189667178 +CO2 -188.387808537 +CS -435.721916236 +Cl -459.693789309 +Cl2 -919.478160872 +ClF -559.44197658 +ClO -534.786151795 +F -99.6524181135 +F2 -199.363043248 +H -0.499994535159 +H2CO -114.37105381 +H2O -76.3620141408 +H2O2 -151.41148118 +H2S -398.957200414 +H3COH -115.591388502 +H3CSH -438.20332115 +HCN -93.3025600182 +HCO -113.719995853 +HCl -460.363303258 +HF -100.375913827 +HOCl -535.447693688 +Li -7.43272230705 +Li2 -14.9037464053 +LiF -107.302475113 +LiH -8.02406366992 +Mg -199.648524932 +N -54.5253586652 +N2 -109.406061999 +N2H4 -111.738432468 +NH -55.1554362718 +NH2 -55.8120076353 +NH3 -56.4945808149 +NO -129.756821669 +Na -161.858638846 +Na2 -323.743381461 +NaCl -621.707572307 +O -74.994843853 +O2 -150.176519943 +OH -75.6633478676 +P -340.828189054 +P2 -681.834357512 +PH2 -342.071042357 +PH3 -342.709782356 +S -397.667487187 +S2 -795.49400763 +SO -472.857035777 +SO2 -548.057708687 +Si -288.937878202 +Si2 -577.993556924 +Si2H6 -581.723702069 +SiH2_1A1 -290.181182663 +SiH2_3B1 -290.148915767 +SiH3 -290.799362029 +SiH4 -291.452697834 +SiO -364.232858962 diff --git a/Big_data/Large_core/vqz/data_HF_v5z_g09 b/Big_data/Large_core/vqz/data_HF_v5z_g09 new file mode 100644 index 0000000..669776c --- /dev/null +++ b/Big_data/Large_core/vqz/data_HF_v5z_g09 @@ -0,0 +1,68 @@ +Be -14.5730109355 +BeH -15.1532047629 +C -37.6886421809 +C2H2 -76.8558862937 +C2H4 -78.0704079968 +C2H6 -79.2661092771 +CH -38.2795094129 +CH2_1A1 -38.8952035757 +CH2_3B1 -38.9351031538 +CH3 -39.5763164632 +CH3Cl -499.156128492 +CH4 -40.2167569582 +CN -92.2253960336 +CO -112.790248110 +CO2 -187.724239930 +CS -435.361318489 +Cl -459.483778919 +Cl2 -919.009327113 +ClF -558.918332893 +ClO -534.310722594 +F -99.4111704814 +F2 -198.775640052 +H -0.499994535159 +H2CO -113.923009495 +H2O -76.0666368448 +H2O2 -150.851719571 +H2S -398.719437717 +H3COH -115.100978596 +H3CSH -437.765945269 +HCN -92.9158703098 +HCO -113.297657912 +HCl -460.112261421 +HF -100.070304539 +HOCl -534.932859600 +Li -7.43272230705 +Li2 -14.8717973884 +LiF -106.993025028 +LiH -7.98732747344 +Mg -199.614604991 +N -54.4008511898 +N2 -108.992535220 +N2H4 -111.235408779 +NH -54.9779928932 +NH2 -55.5864556139 +NH3 -56.2241278190 +NO -129.300708165 +Na -161.858638846 +Na2 -323.715960048 +NaCl -621.459585494 +O -74.8122304070 +O2 -149.667174197 +OH -75.4223972774 +P -340.718675375 +P2 -681.499261382 +PH2 -341.886857619 +PH3 -342.493938363 +S -397.507107256 +S2 -795.091886582 +SO -472.401622783 +SO2 -547.321555654 +Si -288.854436365 +Si2 -577.779942455 +Si2H6 -581.383995407 +SiH2_1A1 -290.034915857 +SiH2_3B1 -290.026581790 +SiH3 -290.644935963 +SiH4 -291.267988280 +SiO -363.854107205 diff --git a/Big_data/Large_core/vqz/produce_data_DFT.py b/Big_data/Large_core/vqz/produce_data_DFT.py index 06920e0..a0cecc9 100755 --- a/Big_data/Large_core/vqz/produce_data_DFT.py +++ b/Big_data/Large_core/vqz/produce_data_DFT.py @@ -6,6 +6,7 @@ basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" fileHF = "data_HF_"+basis+"_g09" +fileHF5 = "data_HF_v5z_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis @@ -15,6 +16,7 @@ LDA_val = [] PBE_ful = [] PBE_val = [] HF = [] +HF5 = [] system = [] with open(filecc, "r") as fp: @@ -31,6 +33,12 @@ with open(fileHF, "r") as fp: b = a[1].replace("D","E") HF.append(float(b)) +with open(fileHF5, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + HF5.append(float(b)) + with open(fileLDA, "r") as fp: for line in fp: @@ -52,6 +60,9 @@ 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+") +file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+") +file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+") +file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') @@ -59,6 +70,11 @@ for e in cc: 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_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n') + file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n') + file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n') + file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[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') diff --git a/Big_data/Large_core/vtz/data_HF_5z+ec+LDA_val_vtz b/Big_data/Large_core/vtz/data_HF_5z+ec+LDA_val_vtz new file mode 100644 index 0000000..2dca2b9 --- /dev/null +++ b/Big_data/Large_core/vtz/data_HF_5z+ec+LDA_val_vtz @@ -0,0 +1,68 @@ +Be -14.6197274881 +BeH -15.1995563146 +C -37.7908234191 +C2H2 -77.2221329794 +C2H4 -78.4758435978 +C2H6 -79.7140373125 +CH -38.4244504048 +CH2_1A1 -39.0786513601 +CH2_3B1 -39.0928868701 +CH3 -39.7796222292 +CH3Cl -499.623784973 +CH4 -40.4591142083 +CN -92.6059057948 +CO -113.206285712 +CO2 -188.415419256 +CS -435.737012971 +Cl -459.706035894 +Cl2 -919.502709407 +ClF -559.467550476 +ClO -534.807940214 +F -99.6655831506 +F2 -199.389660509 +H -0.499994535159 +H2CO -114.388668694 +H2O -76.3734910667 +H2O2 -151.433533233 +H2S -398.966829504 +H3COH -115.609512757 +H3CSH -438.219682655 +HCN -93.3165729728 +HCO -113.736552052 +HCl -460.375735206 +HF -100.389815979 +HOCl -535.470936079 +Li -7.43272230705 +Li2 -14.9040579145 +LiF -107.317292147 +LiH -8.02486613066 +Mg -199.84483008 +N -54.5306340762 +N2 -109.421856902 +N2H4 -111.755719223 +NH -55.162328508 +NH2 -55.8200946092 +NH3 -56.5036673471 +NO -129.774931781 +Na -161.858638846 +Na2 -323.743713681 +NaCl -621.720021655 +O -75.0042610208 +O2 -150.196446024 +OH -75.6738949318 +P -340.833680708 +P2 -681.84869812 +PH2 -342.07763108 +PH3 -342.716864064 +S -397.676484959 +S2 -795.512166554 +SO -472.87679227 +SO2 -548.088851407 +Si -288.941593058 +Si2 -578.001507831 +Si2H6 -581.733682537 +SiH2_1A1 -290.184129979 +SiH2_3B1 -290.151287473 +SiH3 -290.803723046 +SiH4 -291.457913283 +SiO -364.249125853 diff --git a/Big_data/Large_core/vtz/data_HF_5z+ec+PBE_val_vtz b/Big_data/Large_core/vtz/data_HF_5z+ec+PBE_val_vtz new file mode 100644 index 0000000..ceca05a --- /dev/null +++ b/Big_data/Large_core/vtz/data_HF_5z+ec+PBE_val_vtz @@ -0,0 +1,68 @@ +Be -14.6194089493 +BeH -15.1989020569 +C -37.7890998984 +C2H2 -77.2195094207 +C2H4 -78.4728474972 +C2H6 -79.7105843101 +CH -38.4228652577 +CH2_1A1 -39.0770527936 +CH2_3B1 -39.0910974848 +CH3 -39.7778164814 +CH3Cl -499.619594298 +CH4 -40.4572207591 +CN -92.6036375772 +CO -113.205119673 +CO2 -188.41387115 +CS -435.733580291 +Cl -459.703203263 +Cl2 -919.497761008 +ClF -559.466084911 +ClO -534.804805792 +F -99.6660812575 +F2 -199.391610798 +H -0.499994535159 +H2CO -114.38691817 +H2O -76.3726856517 +H2O2 -151.432219743 +H2S -398.963943613 +H3COH -115.607226882 +H3CSH -438.215256076 +HCN -93.3143136761 +HCO -113.734919784 +HCl -460.373063757 +HF -100.390657959 +HOCl -535.467810757 +Li -7.43272230705 +Li2 -14.9038236748 +LiF -107.317475454 +LiH -8.02440450716 +Mg -199.896752125 +N -54.5282887505 +N2 -109.420079568 +N2H4 -111.752643526 +NH -55.1603139378 +NH2 -55.8182837241 +NH3 -56.5019236491 +NO -129.77335916 +Na -161.858638846 +Na2 -323.74353526 +NaCl -621.716665952 +O -75.0027943012 +O2 -150.194847718 +OH -75.6728614529 +P -340.831126727 +P2 -681.84451618 +PH2 -342.07504992 +PH3 -342.71421858 +S -397.673412539 +S2 -795.506999332 +SO -472.873544627 +SO2 -548.086092449 +Si -288.939882816 +Si2 -577.99821667 +Si2H6 -581.729509553 +SiH2_1A1 -290.182516001 +SiH2_3B1 -290.149648773 +SiH3 -290.801669099 +SiH4 -291.455700754 +SiO -364.246842265 diff --git a/Big_data/Large_core/vtz/data_HF_5z+ec_vtz b/Big_data/Large_core/vtz/data_HF_5z+ec_vtz new file mode 100644 index 0000000..8ab1272 --- /dev/null +++ b/Big_data/Large_core/vtz/data_HF_5z+ec_vtz @@ -0,0 +1,68 @@ +Be -14.6185644812 +BeH -15.1968275113 +C -37.7826064179 +C2H2 -77.1935659114 +C2H4 -78.4452616473 +C2H6 -79.6809578133 +CH -38.4131414888 +CH2_1A1 -39.0647338569 +CH2_3B1 -39.0808538797 +CH3 -39.7644117249 +CH3Cl -499.574494246 +CH4 -40.4416210954 +CN -92.5748583179 +CO -113.165761722 +CO2 -188.344814182 +CS -435.701623681 +Cl -459.675699467 +Cl2 -919.437614532 +ClF -559.398031222 +ClO -534.748565405 +F -99.6305417535 +F2 -199.316426834 +H -0.499994535159 +H2CO -114.344886638 +H2O -76.3420927535 +H2O2 -151.37413399 +H2S -398.942036935 +H3COH -115.562765824 +H3CSH -438.178611912 +HCN -93.2826935944 +HCO -113.694995777 +HCl -460.342772007 +HF -100.3507644 +HOCl -535.408734692 +Li -7.43272230705 +Li2 -14.9033851202 +LiF -107.276439608 +LiH -8.02299537396 +Mg -199.648334565 +N -54.5180596262 +N2 -109.383153152 +N2H4 -111.710424314 +NH -55.1452894623 +NH2 -55.7993812056 +NH3 -56.479944157 +NO -129.728730888 +Na -161.858638846 +Na2 -323.743249033 +NaCl -621.684456731 +O -74.9804422251 +O2 -150.143042633 +OH -75.6458731486 +P -340.823643748 +P2 -681.816745386 +PH2 -342.062023921 +PH3 -342.699224736 +S -397.656757488 +S2 -795.466082315 +SO -472.82680986 +SO2 -548.006789481 +Si -288.935322627 +Si2 -577.984211698 +Si2H6 -581.707965593 +SiH2_1A1 -290.175431668 +SiH2_3B1 -290.143698419 +SiH3 -290.792711791 +SiH4 -291.444791774 +SiO -364.210207554 diff --git a/Big_data/Large_core/vtz/data_HF_v5z_g09 b/Big_data/Large_core/vtz/data_HF_v5z_g09 new file mode 100644 index 0000000..669776c --- /dev/null +++ b/Big_data/Large_core/vtz/data_HF_v5z_g09 @@ -0,0 +1,68 @@ +Be -14.5730109355 +BeH -15.1532047629 +C -37.6886421809 +C2H2 -76.8558862937 +C2H4 -78.0704079968 +C2H6 -79.2661092771 +CH -38.2795094129 +CH2_1A1 -38.8952035757 +CH2_3B1 -38.9351031538 +CH3 -39.5763164632 +CH3Cl -499.156128492 +CH4 -40.2167569582 +CN -92.2253960336 +CO -112.790248110 +CO2 -187.724239930 +CS -435.361318489 +Cl -459.483778919 +Cl2 -919.009327113 +ClF -558.918332893 +ClO -534.310722594 +F -99.4111704814 +F2 -198.775640052 +H -0.499994535159 +H2CO -113.923009495 +H2O -76.0666368448 +H2O2 -150.851719571 +H2S -398.719437717 +H3COH -115.100978596 +H3CSH -437.765945269 +HCN -92.9158703098 +HCO -113.297657912 +HCl -460.112261421 +HF -100.070304539 +HOCl -534.932859600 +Li -7.43272230705 +Li2 -14.8717973884 +LiF -106.993025028 +LiH -7.98732747344 +Mg -199.614604991 +N -54.4008511898 +N2 -108.992535220 +N2H4 -111.235408779 +NH -54.9779928932 +NH2 -55.5864556139 +NH3 -56.2241278190 +NO -129.300708165 +Na -161.858638846 +Na2 -323.715960048 +NaCl -621.459585494 +O -74.8122304070 +O2 -149.667174197 +OH -75.4223972774 +P -340.718675375 +P2 -681.499261382 +PH2 -341.886857619 +PH3 -342.493938363 +S -397.507107256 +S2 -795.091886582 +SO -472.401622783 +SO2 -547.321555654 +Si -288.854436365 +Si2 -577.779942455 +Si2H6 -581.383995407 +SiH2_1A1 -290.034915857 +SiH2_3B1 -290.026581790 +SiH3 -290.644935963 +SiH4 -291.267988280 +SiO -363.854107205 diff --git a/Big_data/Large_core/vtz/produce_data_DFT.py b/Big_data/Large_core/vtz/produce_data_DFT.py index 06920e0..a0cecc9 100755 --- a/Big_data/Large_core/vtz/produce_data_DFT.py +++ b/Big_data/Large_core/vtz/produce_data_DFT.py @@ -6,6 +6,7 @@ basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" fileHF = "data_HF_"+basis+"_g09" +fileHF5 = "data_HF_v5z_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis @@ -15,6 +16,7 @@ LDA_val = [] PBE_ful = [] PBE_val = [] HF = [] +HF5 = [] system = [] with open(filecc, "r") as fp: @@ -31,6 +33,12 @@ with open(fileHF, "r") as fp: b = a[1].replace("D","E") HF.append(float(b)) +with open(fileHF5, "r") as fp: + for line in fp: + a=line.split() + b = a[1].replace("D","E") + HF5.append(float(b)) + with open(fileLDA, "r") as fp: for line in fp: @@ -52,6 +60,9 @@ 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+") +file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+") +file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+") +file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') @@ -59,6 +70,11 @@ for e in cc: 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_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n') + file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n') + file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n') + file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[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')