Issue with 1-RDM calculation using VMC for molecules
- Dominant language
- C++
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Description
**Describe the bug**
I am trying to compute the 1-RDM of a H2 molecule under STO-3G basis from VMC runs, by setting the Hamiltonian block in the input file as the following. The vmc run ends successfully and produced the .stat.h5 file with a "DensityMatrices" of size (200,2,2) with all entries being 0. Two questions:
1) The 1-RDM under STO-3G basis should be of size 2x2, and I don't understand why the stat.h5 file contains a (200,2,2) object;
2) Why all entries of the stat.h5 file are zero?
Is something wrong with my input? I am attaching all the input files below.
```
updet downdet
matrix
uniform_grid
10
1.0
0 0 0
```
```
100
200
50
8
0.5
no
16000
```
**To Reproduce**
Steps to reproduce the behavior:
I am running qmcpack as a docker container (williamfgc/qmcpack-ci:ubuntu20-openmpi) as in https://qmcpack.readthedocs.io/en/develop/running_docker.html. It passes all unit tests.
Run `qmcpack input.xml`
**Expected behavior**
Will generate stat.h5 file which is supposed to contain the 1-RDM.
**Additional context**
Only using J2 factor in this case for simplicity. The PySCF script used to generate the wave function file is also attached.
[h2_test.zip](https://github.com/QMCPACK/qmcpack/files/9570213/h2_test.zip)
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