LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-03 18:16:18 +01:00
Code Releases Activity

scan

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-10-06 22:39:11 +02:00
parent bf1f8ba2ca
commit 349b5439dd
2 changed files with 3036 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
scan_Be2.sh Executable file
View File

@ -0,0 +1,19 @@
#! /bin/bash
MOL="Be2"
BASIS="VDZ"
R_START=3.0
R_END=6.0
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 2 2 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " Be 0. 0. 0." >> examples/molecule.$MOL
echo " Be 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
done

3017
src/eDFT/dft_grid.F Normal file
View File

File diff suppressed because it is too large Load Diff