From 62afefed65f9742277fd0392bc1259f9111efbdb Mon Sep 17 00:00:00 2001
From: Daniel Pozsar <danielpozsar@student.elte.hu>
Date: Mon, 11 Nov 2024 16:05:38 +0100
Subject: [PATCH] still looking for bug

---
 .pickle   | Bin 9308 -> 9308 bytes
 README.md |   2 ++
 input.fdf |   1 +
 3 files changed, 3 insertions(+)

diff --git a/.pickle b/.pickle
index 04109891cc103ed168ae6827d4c7ed72b3fa6b26..431a18ec2dd7cf0c56904c2f83f977955d71c807 100644
GIT binary patch
delta 147
zcmccPamQmry|RUa(YYGVRg>y_xQbItN(<skGILX>xH}kMo$qqRHNA(=BR(-NB|gI0
z4JKn^FDGvm{(ACuWo0=B6Th3rdOz;<aAn5>wZoM}EM3JQFnRJ1Wf=|!lc{1>P7n4^
imQhiXEBRm|{b9z%9*$I?nNXWb{(nuIu0FZ6R1W|)>^tB9

delta 147
zcmccPamQmry|RV<%eJT64kc^%a22PPlorI7Wag$$akqc7qU+Zdt>zv+kNCvAl=ui|
zH<-*9N!_D<Z(mN{uB<F)|K;0`pBoL+dbqOVf!bk8zDCRyG*>=8`G>L$hy72Nluubn
k(<jTQD9M%od}|oWv#5t76=){JCWi`Mbq$fpO{JxJ0EkdPM*si-

diff --git a/README.md b/README.md
index 058e3c2..64da0aa 100644
--- a/README.md
+++ b/README.md
@@ -18,6 +18,8 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/
 - Add more tests!!
 - io stuff
 - logging
+- fdf atom input
+- orbital indexing must be correct
 
 # Building wheel
 See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tutorials/packaging-projects/).
diff --git a/input.fdf b/input.fdf
index df6a529..be77065 100644
--- a/input.fdf
+++ b/input.fdf
@@ -12,6 +12,7 @@ ScfXcfOrientation  [ 0   0   1 ] # comment test
 
 %block MagneticEntities  # comment test
 Cluster 4 5                   # this is a list of atoms
+Atom 3                        # this MUST BE one atom else error
 AtomShell 3 2                 # this is one atom and shell index
 AtomShell 4 2 3               # this is one atom and shell index
 AtomShell 5 2                 # this is one atom and shell index