From cd405be0ed1fe104b0893b14a96f4e66bdcc6aac Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 1 Mar 2019 01:54:10 +0100 Subject: [PATCH] beginning to script data --- Data/data_last/data.py | 48 ++++++++++++++++++++++++++++++++++ Data/data_last/data_HF_LDA_VDZ | 48 ++++++++++++++++------------------ 2 files changed, 71 insertions(+), 25 deletions(-) create mode 100755 Data/data_last/data.py diff --git a/Data/data_last/data.py b/Data/data_last/data.py new file mode 100755 index 0000000..6f81aff --- /dev/null +++ b/Data/data_last/data.py @@ -0,0 +1,48 @@ +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 + + diff --git a/Data/data_last/data_HF_LDA_VDZ b/Data/data_last/data_HF_LDA_VDZ index 9bdce69..f241a9a 100644 --- a/Data/data_last/data_HF_LDA_VDZ +++ b/Data/data_last/data_HF_LDA_VDZ @@ -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 -~