Wrong LCAO orbitals when atom is at corner of simulationcell
- Dominant language
- C++
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- 403
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- 154
- Avg merge
- 1d 12h
- Merged PRs (30d)
- 82
Description
**Describe the bug**
LCAO wave function not correctly built when an atom is placed at the corner of a simulation cell under open boundary conditions.
**To Reproduce**
Steps to reproduce the behavior:
1. checkout release version 3.10.0
2. build real using intel/19.1.2
```
export CC=mpiicc
export CXX=mpiicpc
cmake
make
```
3. add simulationcell to tests/molecules/O_ae_pyscf_UHF/vmc_short_noj.in.xml
```
20.0 0 0
0 20.0 0
0 0 20.0
n n n
```
4. run tests/molecules/O_ae_pyscf_UHF
```
cd tests/molecules/O_ae_pyscf_UHF/pyscf
python O.py > O.out
cd ..
ln -s pyscf/O-UHF-Triplet.h5
qmcpack vmc_short_noj.in.xml
```
**Expected behavior**
Bogus VMC energy and acceptance ratio
```
$ qmca -q ear vmc_short_noj.s000.scalar.dat
vmc_short_noj series 0
LocalEnergy = -65.13 +/- 0.32
AcceptRatio = 0.13269 +/- 0.00042
```
expected:
```
vmc_short_noj series 0
LocalEnergy = -74.822 +/- 0.036
AcceptRatio = 0.47191 +/- 0.00032
```
**System:**
- Xeon E5-2620 v2
- Fedora 32
- intel/19.1.2 gcc/10.2.1
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