loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

added get_cc.sh

Browse Source
This commit is contained in:
Emmanuel Giner 2019-04-01 11:25:54 +02:00
parent de88456a86
commit b75a64e6ea
3 changed files with 30 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

27
G09/N2/get_cc.sh Executable file
View File

@ -0,0 +1,27 @@
atom=$1
molecule=${1}2
icount=2
for i in vdz vtz vqz v5z
do
file=
#Eccat[icount]=`grep "CCSD(T)= " ${atom}_${i}.out | cut -d "=" -f 2`
#Ehfat[icount]=`grep "E(ROHF) =" ${atom}_${i}.out | cut -d "=" -f 2`
tmp=`grep "CCSD(T)= " ${molecule}_${i}.out | cut -d "=" -f 2`
tmp=${tmp/D/E}
Eccmol[icount]=$tmp
Ehfmol[icount]=`grep "E(ROHF) =" ${molecule}_${i}.out | cut -d "=" -f 2 | cut -d "A" -f 1`
Ecormol[icount]=`echo print ${Eccmol[$icount]} - ${Ehfmol[$icount]} | python`
echo $icount ${Ehfmol[$icount]} ${Eccmol[$icount]} ${Ecormol[$icount]} >> data_mol
icount=$(($icount + 1))
done
denom=`echo print 5**3 - 4**3 | python`
num=`echo print ${Ecormol[5]}* 5**3 - ${Ecormol[4]}* 4**3 | python`
Eccmolextrap=`echo print $num/$denom | python`
echo $Eccmolextrap
#denom=`echo print 5**3 - 4**3 | python`
#num=`echo print ${Ecorat[5]}* 5**3 - ${Ecorat[4]}* 4**3 | python`
#Eccatextrap=`echo print $num/$denom | python`
#echo $Eccatextrap

BIN
Manuscript/G2-srDFT.pdf
View File

Binary file not shown.

6
Manuscript/G2-srDFT.tex
View File

@ -598,13 +598,13 @@ Regarding the wave function chosen to define the local range-separation paramete
%%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
%%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
\\
\ce{F2} & exFCI & 26.7 & ---- & ---- & ---- & ---- \\
\ce{F2} & exFCI & 26.7 & 35.1 & 37.1 & ---- & ---- \\
\hline
%%%%%%%% & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
& exFCI+LDA-val & 30.4 & ---- & ---- & ---- & \\
& exFCI+LDA-val & 30.4 & 37.2 & 38.4 & ---- & \\
%%%%%%%% \hline
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
& exFCI+PBE -val & 33.1 & ---- & ---- & ---- & \\
& exFCI+PBE -val & 33.1 & 37.9 & 38.5 & ---- & \\
\hline
%%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\